----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.7.1 (edcfbbe) compiled by 'VssAdministrator@runnervmowedg' on 2025-09-04 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for ddCOSMO and CPCM-X implicit solvation: * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 for ONIOM refer to: * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E for DIPRO refer to: * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, J. Chem. Phys., 2023, just accepted. for PTB refer to: * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. DOI: 10.1063/5.0137838 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Kohn, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2026/05/25 at 09:55:18.646 ID Z sym. atoms 1 17 Cl 1-3 2 16 S 4 3 9 F 5-10 4 8 O 11-13 5 7 N 14-16 6 6 C 17-36 7 1 H 37-50 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : C:\Users\Piotr\AppData\Local\OpenChemistry\Avogadro\plugins\avo_xtb\.pixi\envs\default\Library\bin\xtb.exe --gfn 2 -P 1 --opt normal -- C:\Users\Piotr\AppData\Local\easyxtb\calcs\last\input.xyz coordinate file : C:\Users\Piotr\AppData\Local\easyxtb\calcs\last\input.xyz omp threads : 1 ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 ................................................... : SETUP : :.................................................: : # basis functions 182 : : # atomic orbitals 178 : : # shells 90 : : # electrons 196 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation false : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : : net charge 0 : : unpaired electrons 0 : ................................................... iter E dE RMSdq gap omega full diag 1 -116.8710771 -0.116871E+03 0.472E+00 2.42 0.0 T 2 -117.1201050 -0.249028E+00 0.270E+00 2.58 1.0 T 3 -117.1311563 -0.110513E-01 0.142E+00 2.62 1.0 T 4 -117.1360180 -0.486172E-02 0.625E-01 2.59 1.0 T 5 -117.1483753 -0.123573E-01 0.146E-01 2.62 1.0 T 6 -117.1486102 -0.234934E-03 0.929E-02 2.61 1.0 T 7 -117.1488333 -0.223043E-03 0.365E-02 2.62 1.0 T 8 -117.1488422 -0.894867E-05 0.225E-02 2.62 1.0 T 9 -117.1488479 -0.566721E-05 0.154E-02 2.62 1.0 T 10 -117.1488508 -0.292752E-05 0.101E-02 2.62 1.4 T 11 -117.1488525 -0.168382E-05 0.658E-03 2.62 2.1 T 12 -117.1488532 -0.735744E-06 0.340E-03 2.62 4.2 T 13 -117.1488535 -0.246026E-06 0.191E-03 2.62 7.4 T 14 -117.1488535 -0.564130E-07 0.137E-03 2.62 10.3 T 15 -117.1488536 -0.299128E-07 0.957E-04 2.62 14.8 T 16 -117.1488536 -0.206299E-07 0.592E-04 2.62 23.9 T *** convergence criteria satisfied after 16 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0785409 -29.3486 ... ... ... ... 92 2.0000 -0.4402751 -11.9805 93 2.0000 -0.4251671 -11.5694 94 2.0000 -0.4225984 -11.4995 95 2.0000 -0.4206290 -11.4459 96 2.0000 -0.4193690 -11.4116 97 2.0000 -0.4152229 -11.2988 98 2.0000 -0.4111795 -11.1888 (HOMO) 99 -0.3149583 -8.5705 (LUMO) 100 -0.2861800 -7.7874 101 -0.2826921 -7.6924 102 -0.2610923 -7.1047 103 -0.2595660 -7.0632 ... ... ... 178 0.6679791 18.1766 ------------------------------------------------------------- HL-Gap 0.0962212 Eh 2.6183 eV Fermi-level -0.3630689 Eh -9.8796 eV SCC (total) 0 d, 0 h, 0 min, 0.666 sec SCC setup ... 0 min, 0.002 sec ( 0.340%) Dispersion ... 0 min, 0.002 sec ( 0.300%) classical contributions ... 0 min, 0.000 sec ( 0.073%) integral evaluation ... 0 min, 0.053 sec ( 8.018%) iterations ... 0 min, 0.468 sec ( 70.331%) molecular gradient ... 0 min, 0.136 sec ( 20.453%) printout ... 0 min, 0.003 sec ( 0.479%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -116.227323353716 Eh :: :: gradient norm 0.439598110475 Eh/a0 :: :: HOMO-LUMO gap 2.618311684812 eV :: ::.................................................:: :: SCC energy -117.149048179056 Eh :: :: -> isotropic ES 0.184735552758 Eh :: :: -> anisotropic ES 0.001884559845 Eh :: :: -> anisotropic XC -0.010066975208 Eh :: :: -> dispersion -0.060873213724 Eh :: :: repulsion energy 0.921724825340 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 200 : : ANC micro-cycles 20 : : degrees of freedom 144 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maxmium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from exact Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8714743513126074E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010140 0.010196 0.010404 0.010702 0.010854 0.011601 0.011798 0.012357 0.013504 0.014266 0.014618 Highest eigenvalues 1.901233 1.907479 1.908978 2.035605 2.186265 2.238737 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.1488536 -0.117149E+03 0.369E-04 2.62 0.0 T 2 -117.1488536 -0.120909E-08 0.300E-04 2.62 47.2 T 3 -117.1488536 -0.785661E-09 0.252E-04 2.62 56.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.132 sec * total energy : -116.2273234 Eh change -0.8781711E-08 Eh gradient norm : 0.4395983 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.6212040 α lambda -0.2354127E+00 maximum displ.: 0.2615333 α in ANC's #78, #94, #91, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -116.8675325 -0.116868E+03 0.496E-01 2.19 0.0 T 2 -116.8692777 -0.174517E-02 0.300E-01 2.22 1.0 T 3 -116.8691578 0.119856E-03 0.171E-01 2.20 1.0 T 4 -116.8695970 -0.439109E-03 0.671E-02 2.21 1.0 T 5 -116.8698064 -0.209481E-03 0.175E-02 2.21 1.0 T 6 -116.8698109 -0.445082E-05 0.902E-03 2.21 1.6 T 7 -116.8698119 -0.980572E-06 0.518E-03 2.21 2.7 T 8 -116.8698121 -0.245137E-06 0.355E-03 2.21 4.0 T 9 -116.8698123 -0.181486E-06 0.218E-03 2.21 6.5 T 10 -116.8698124 -0.669474E-07 0.126E-03 2.21 11.2 T 11 -116.8698124 -0.155324E-07 0.782E-04 2.21 18.1 T 12 -116.8698124 -0.110767E-07 0.402E-04 2.21 35.2 T SCC iter. ... 0 min, 0.278 sec gradient ... 0 min, 0.131 sec * total energy : -116.1526884 Eh change 0.7463495E-01 Eh gradient norm : 0.2951632 Eh/α predicted -0.1631509E+00 (-318.60%) displ. norm : 0.7585412 α lambda -0.2096671E+00 maximum displ.: 0.3150623 α in ANC's #94, #78, #96, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -116.4805764 -0.116481E+03 0.615E-01 1.79 0.0 T 2 -116.4823646 -0.178827E-02 0.382E-01 1.80 1.0 T 3 -116.4813914 0.973217E-03 0.254E-01 1.79 1.0 T 4 -116.4831179 -0.172646E-02 0.101E-01 1.79 1.0 T 5 -116.4835972 -0.479347E-03 0.254E-02 1.79 1.0 T 6 -116.4836062 -0.892783E-05 0.177E-02 1.79 1.0 T 7 -116.4836136 -0.740912E-05 0.870E-03 1.79 1.6 T 8 -116.4836152 -0.164845E-05 0.504E-03 1.79 2.8 T 9 -116.4836155 -0.319557E-06 0.322E-03 1.79 4.4 T 10 -116.4836157 -0.150766E-06 0.218E-03 1.79 6.5 T 11 -116.4836158 -0.849691E-07 0.134E-03 1.79 10.5 T 12 -116.4836158 -0.293970E-07 0.771E-04 1.79 18.3 T 13 -116.4836158 -0.623771E-08 0.461E-04 1.79 30.7 T SCC iter. ... 0 min, 0.314 sec gradient ... 0 min, 0.131 sec * total energy : -115.9470417 Eh change 0.2056467E+00 Eh gradient norm : 0.2003829 Eh/α predicted -0.1651551E+00 (-180.31%) displ. norm : 0.7835448 α lambda -0.1544887E+00 maximum displ.: 0.3289591 α in ANC's #94, #78, #96, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -116.0392035 -0.116039E+03 0.631E-01 1.47 0.0 T 2 -116.0401219 -0.918340E-03 0.408E-01 1.47 1.0 T 3 -116.0382225 0.189933E-02 0.314E-01 1.46 1.0 T 4 -116.0415274 -0.330486E-02 0.123E-01 1.46 1.0 T 5 -116.0422903 -0.762961E-03 0.298E-02 1.46 1.0 T 6 -116.0423143 -0.239229E-04 0.185E-02 1.46 1.0 T 7 -116.0423189 -0.458168E-05 0.118E-02 1.46 1.2 T 8 -116.0423224 -0.353470E-05 0.715E-03 1.46 2.0 T 9 -116.0423231 -0.664004E-06 0.484E-03 1.46 2.9 T 10 -116.0423235 -0.453951E-06 0.333E-03 1.46 4.2 T 11 -116.0423237 -0.222775E-06 0.205E-03 1.46 6.9 T 12 -116.0423238 -0.619157E-07 0.137E-03 1.46 10.3 T 13 -116.0423238 -0.405623E-07 0.787E-04 1.46 18.0 T 14 -116.0423238 -0.147448E-07 0.430E-04 1.46 32.9 T SCC iter. ... 0 min, 0.333 sec gradient ... 0 min, 0.130 sec * total energy : -115.6411963 Eh change 0.3058454E+00 Eh gradient norm : 0.1501670 Eh/α predicted -0.1246682E+00 (-140.76%) displ. norm : 0.8045008 α lambda -0.1182258E+00 maximum displ.: 0.3381551 α in ANC's #94, #78, #96, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -115.5470735 -0.115547E+03 0.640E-01 1.20 0.0 T 2 -115.5464326 0.640933E-03 0.447E-01 1.20 1.0 T 3 -115.5441279 0.230473E-02 0.385E-01 1.21 1.0 T 4 -115.5482766 -0.414873E-02 0.208E-01 1.19 1.0 T 5 -115.5502582 -0.198164E-02 0.885E-02 1.20 1.0 T 6 -115.5506243 -0.366074E-03 0.313E-02 1.19 1.0 T 7 -115.5506576 -0.332994E-04 0.180E-02 1.19 1.0 T 8 -115.5506640 -0.641301E-05 0.977E-03 1.19 1.4 T 9 -115.5506648 -0.737689E-06 0.763E-03 1.19 1.9 T 10 -115.5506663 -0.157131E-05 0.492E-03 1.19 2.9 T 11 -115.5506666 -0.244765E-06 0.339E-03 1.19 4.2 T 12 -115.5506668 -0.267622E-06 0.212E-03 1.19 6.7 T 13 -115.5506669 -0.758369E-07 0.136E-03 1.19 10.4 T 14 -115.5506670 -0.487553E-07 0.732E-04 1.19 19.3 T 15 -115.5506670 -0.148910E-07 0.446E-04 1.19 31.7 T SCC iter. ... 0 min, 0.361 sec gradient ... 0 min, 0.131 sec * total energy : -115.2537275 Eh change 0.3874688E+00 Eh gradient norm : 0.1174476 Eh/α predicted -0.9737265E-01 (-125.13%) displ. norm : 0.8153370 α lambda -0.9113847E-01 maximum displ.: 0.3397985 α in ANC's #94, #78, #96, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -115.0154122 -0.115015E+03 0.637E-01 0.98 0.0 T 2 -115.0101987 0.521354E-02 0.531E-01 0.97 1.0 T 3 -115.0088441 0.135462E-02 0.494E-01 1.01 1.0 T 4 -115.0121994 -0.335536E-02 0.370E-01 0.96 1.0 T 5 -115.0184426 -0.624318E-02 0.153E-01 0.98 1.0 T 6 -115.0197506 -0.130796E-02 0.386E-02 0.98 1.0 T 7 -115.0198058 -0.552737E-04 0.231E-02 0.97 1.0 T 8 -115.0198096 -0.380968E-05 0.165E-02 0.97 1.0 T 9 -115.0198163 -0.666557E-05 0.111E-02 0.97 1.3 T 10 -115.0198200 -0.366603E-05 0.672E-03 0.97 2.1 T 11 -115.0198201 -0.155560E-06 0.548E-03 0.97 2.6 T 12 -115.0198208 -0.671233E-06 0.341E-03 0.97 4.1 T 13 -115.0198210 -0.215703E-06 0.254E-03 0.97 5.6 T 14 -115.0198212 -0.156184E-06 0.140E-03 0.97 10.1 T 15 -115.0198212 -0.589597E-07 0.814E-04 0.97 17.4 T 16 -115.0198213 -0.242048E-07 0.418E-04 0.97 33.8 T SCC iter. ... 0 min, 0.525 sec gradient ... 0 min, 0.134 sec * total energy : -114.8025670 Eh change 0.4511604E+00 Eh gradient norm : 0.0911671 Eh/α predicted -0.7586251E-01 (-116.81%) displ. norm : 0.8117098 α lambda -0.6854787E-01 maximum displ.: 0.3320754 α in ANC's #94, #78, #96, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -114.4630309 -0.114463E+03 0.629E-01 0.80 0.0 T 2 -114.4431790 0.198519E-01 0.726E-01 0.78 1.0 T 3 -114.4529000 -0.972102E-02 0.587E-01 0.84 1.0 T 4 -114.4591555 -0.625549E-02 0.406E-01 0.78 1.0 T 5 -114.4657463 -0.659078E-02 0.215E-01 0.78 1.0 T 6 -114.4685364 -0.279007E-02 0.579E-02 0.79 1.0 T 7 -114.4686879 -0.151508E-03 0.309E-02 0.79 1.0 T 8 -114.4686803 0.762525E-05 0.275E-02 0.79 1.0 T 9 -114.4687098 -0.295260E-04 0.141E-02 0.79 1.0 T 10 -114.4687158 -0.600047E-05 0.927E-03 0.79 1.5 T 11 -114.4687171 -0.136021E-05 0.722E-03 0.79 2.0 T 12 -114.4687167 0.484737E-06 0.680E-03 0.79 2.1 T 13 -114.4687185 -0.187759E-05 0.355E-03 0.79 4.0 T 14 -114.4687187 -0.117787E-06 0.265E-03 0.79 5.3 T 15 -114.4687189 -0.246276E-06 0.136E-03 0.79 10.4 T 16 -114.4687189 -0.459707E-07 0.758E-04 0.79 18.7 T 17 -114.4687190 -0.260839E-07 0.385E-04 0.79 36.7 T SCC iter. ... 0 min, 0.414 sec gradient ... 0 min, 0.135 sec * total energy : -114.3110323 Eh change 0.4915347E+00 Eh gradient norm : 0.0701423 Eh/α predicted -0.5685615E-01 (-111.57%) displ. norm : 0.8187161 α lambda -0.5263531E-01 maximum displ.: 0.3303757 α in ANC's #94, #78, #96, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -113.8954706 -0.113895E+03 0.650E-01 0.63 0.0 T 2 -113.8306753 0.647953E-01 0.113E+00 0.63 1.0 T 3 -113.8823043 -0.516289E-01 0.663E-01 0.67 1.0 T 4 -113.8923876 -0.100834E-01 0.429E-01 0.62 1.0 T 5 -113.8962467 -0.385906E-02 0.327E-01 0.60 1.0 T 6 -113.9027261 -0.647939E-02 0.103E-01 0.63 1.0 T 7 -113.9032990 -0.572949E-03 0.457E-02 0.62 1.0 T 8 -113.9032695 0.295265E-04 0.453E-02 0.62 1.0 T 9 -113.9033628 -0.932906E-04 0.196E-02 0.62 1.0 T 10 -113.9033702 -0.745667E-05 0.145E-02 0.62 1.0 T 11 -113.9033776 -0.732990E-05 0.904E-03 0.62 1.6 T 12 -113.9033752 0.241605E-05 0.927E-03 0.62 1.5 T 13 -113.9033785 -0.333782E-05 0.655E-03 0.62 2.2 T 14 -113.9033801 -0.161970E-05 0.430E-03 0.62 3.3 T 15 -113.9033802 -0.106021E-06 0.330E-03 0.62 4.3 T 16 -113.9033808 -0.602578E-06 0.140E-03 0.62 10.1 T 17 -113.9033809 -0.658530E-07 0.837E-04 0.62 16.9 T 18 -113.9033809 -0.327397E-07 0.432E-04 0.62 32.7 T SCC iter. ... 0 min, 0.447 sec gradient ... 0 min, 0.133 sec * total energy : -113.7900721 Eh change 0.5209602E+00 Eh gradient norm : 0.0534513 Eh/α predicted -0.4395834E-01 (-108.44%) displ. norm : 0.8179794 α lambda -0.3980121E-01 maximum displ.: 0.3218199 α in ANC's #94, #78, #96, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -113.3317836 -0.113332E+03 0.708E-01 0.18 0.0 T 2 -113.1714971 0.160287E+00 0.166E+00 0.51 1.0 T 3 -113.3132682 -0.141771E+00 0.778E-01 0.53 1.0 T 4 -113.3285104 -0.152422E-01 0.507E-01 0.37 1.0 T 5 -113.3281720 0.338420E-03 0.491E-01 0.27 1.0 T 6 -113.3416969 -0.135249E-01 0.212E-01 0.33 1.0 T 7 -113.3443261 -0.262922E-02 0.849E-02 0.34 1.0 T 8 -113.3443101 0.159946E-04 0.767E-02 0.36 1.0 T 9 -113.3446302 -0.320125E-03 0.395E-02 0.36 1.0 T 10 -113.3446718 -0.415756E-04 0.250E-02 0.36 1.0 T 11 -113.3446770 -0.522052E-05 0.190E-02 0.36 1.0 T 12 -113.3446928 -0.157957E-04 0.129E-02 0.36 1.1 T 13 -113.3446914 0.142516E-05 0.118E-02 0.36 1.2 T 14 -113.3446965 -0.515884E-05 0.806E-03 0.36 1.8 T 15 -113.3447000 -0.349460E-05 0.501E-03 0.36 2.8 T 16 -113.3447006 -0.557004E-06 0.397E-03 0.36 3.6 T 17 -113.3447012 -0.605327E-06 0.212E-03 0.36 6.7 T 18 -113.3447013 -0.541963E-07 0.149E-03 0.36 9.5 T 19 -113.3447014 -0.904513E-07 0.866E-04 0.36 16.3 T 20 -113.3447014 -0.391220E-07 0.464E-04 0.36 30.5 T SCC iter. ... 0 min, 0.524 sec gradient ... 0 min, 0.134 sec * total energy : -113.2635747 Eh change 0.5264974E+00 Eh gradient norm : 0.0412764 Eh/α predicted -0.3321598E-01 (-106.31%) displ. norm : 0.8151434 α lambda -0.2994511E-01 maximum displ.: 0.3112316 α in ANC's #94, #78, #96, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -111.8958708 -0.111896E+03 0.253E+00 0.22 0.0 T 2 -38.8765614 0.730193E+02 0.153E+01 0.19 1.0 T 3 -112.0444813 -0.731679E+02 0.316E+00 0.14 1.0 T 4 -112.4419903 -0.397509E+00 0.201E+00 0.41 1.0 T 5 -112.1303645 0.311626E+00 0.220E+00 0.03 1.0 T 6 -112.7291238 -0.598759E+00 0.114E+00 0.17 1.0 T 7 -112.7821418 -0.530180E-01 0.730E-01 0.35 1.0 T 8 -112.7875615 -0.541974E-02 0.635E-01 0.32 1.0 T 9 -112.7950209 -0.745935E-02 0.566E-01 0.27 1.0 T 10 -112.8057188 -0.106979E-01 0.334E-01 0.19 1.0 T 11 -112.8084093 -0.269051E-02 0.161E-01 0.13 1.0 T 12 -112.8071808 0.122854E-02 0.207E-01 0.13 1.0 T 13 -112.8097095 -0.252877E-02 0.106E-01 0.15 1.0 T 14 -112.8104403 -0.730762E-03 0.616E-02 0.16 1.0 T 15 -112.8104411 -0.763005E-06 0.536E-02 0.18 1.0 T 16 -112.8104975 -0.564099E-04 0.427E-02 0.18 1.0 T 17 -112.8105161 -0.186198E-04 0.328E-02 0.18 1.0 T 18 -112.8105759 -0.598329E-04 0.172E-02 0.18 1.0 T 19 -112.8106033 -0.273404E-04 0.890E-03 0.17 1.6 T 20 -112.8106097 -0.646584E-05 0.896E-03 0.17 1.6 T 21 -112.8106121 -0.233319E-05 0.741E-03 0.17 1.9 T 22 -112.8106134 -0.130879E-05 0.388E-03 0.17 3.6 T 23 -112.8106137 -0.372400E-06 0.238E-03 0.17 6.0 T 24 -112.8106138 -0.957858E-07 0.168E-03 0.17 8.4 T 25 -112.8106137 0.134552E-06 0.182E-03 0.17 7.8 T 26 -112.8106137 0.224633E-07 0.158E-03 0.17 9.0 T 27 -112.8106137 -0.496545E-07 0.124E-03 0.17 11.4 T 28 -112.8106139 -0.140357E-06 0.842E-04 0.17 16.8 T 29 -112.8106140 -0.824909E-07 0.509E-04 0.17 27.8 T SCC iter. ... 0 min, 0.708 sec gradient ... 0 min, 0.139 sec * total energy : -112.7524479 Eh change 0.5111267E+00 Eh gradient norm : 0.0317757 Eh/α predicted -0.2492131E-01 (-104.88%) displ. norm : 0.7936568 α lambda -0.2144492E-01 maximum displ.: 0.2930033 α in ANC's #94, #78, #96, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -111.0398328 -0.111040E+03 0.310E+00 0.04 0.0 T 2 -12.8782070 0.981616E+02 0.175E+01 0.08 1.0 T 3 -103.1267737 -0.902486E+02 0.647E+00 0.01 1.0 T 4 -111.3057445 -0.817897E+01 0.297E+00 0.17 1.0 T 5 -110.2898690 0.101588E+01 0.359E+00 0.30 1.0 T 6 -112.2112955 -0.192143E+01 0.141E+00 0.12 1.0 T 7 -111.7829556 0.428340E+00 0.190E+00 0.08 1.0 T 8 -112.2361520 -0.453196E+00 0.120E+00 0.19 1.0 T 9 -112.2802340 -0.440820E-01 0.916E-01 0.22 1.0 T 10 -112.2939177 -0.136838E-01 0.753E-01 0.20 1.0 T 11 -112.2963924 -0.247466E-02 0.719E-01 0.20 1.0 T 12 -112.2968761 -0.483718E-03 0.614E-01 0.17 1.0 T 13 -112.3163812 -0.195051E-01 0.397E-01 0.12 1.0 T 14 -112.3190611 -0.267995E-02 0.322E-01 0.14 1.0 T 15 -112.3231556 -0.409448E-02 0.242E-01 0.11 1.0 T 16 -112.3236090 -0.453357E-03 0.201E-01 0.13 1.0 T 17 -112.3260818 -0.247280E-02 0.119E-01 0.10 1.0 T 18 -112.3271197 -0.103788E-02 0.873E-02 0.11 1.0 T 19 -112.3275985 -0.478820E-03 0.501E-02 0.10 1.0 T 20 -112.3276541 -0.555835E-04 0.498E-02 0.11 1.0 T 21 -112.3277824 -0.128393E-03 0.324E-02 0.11 1.0 T 22 -112.3277898 -0.739269E-05 0.284E-02 0.11 1.0 T 23 -112.3278248 -0.349105E-04 0.173E-02 0.10 1.0 T 24 -112.3278031 0.216339E-04 0.212E-02 0.10 1.0 T 25 -112.3278408 -0.376334E-04 0.104E-02 0.10 1.4 T 26 -112.3278352 0.557357E-05 0.107E-02 0.10 1.3 T 27 -112.3278359 -0.763844E-06 0.951E-03 0.10 1.5 T 28 -112.3278452 -0.928937E-05 0.393E-03 0.10 3.6 T 29 -112.3278452 0.624707E-07 0.309E-03 0.10 4.6 T 30 -112.3278451 0.240130E-07 0.332E-03 0.10 4.3 T 31 -112.3278462 -0.103034E-05 0.188E-03 0.10 7.5 T 32 -112.3278463 -0.141431E-06 0.104E-03 0.10 13.6 T 33 -112.3278464 -0.642428E-07 0.826E-04 0.10 17.1 T 34 -112.3278464 -0.551407E-07 0.564E-04 0.10 25.1 T SCC iter. ... 0 min, 0.842 sec gradient ... 0 min, 0.133 sec * total energy : -112.2855328 Eh change 0.4669152E+00 Eh gradient norm : 0.0277985 Eh/α predicted -0.1747661E-01 (-103.74%) displ. norm : 0.8696641 α lambda -0.1971427E-01 maximum displ.: 0.3092616 α in ANC's #94, #96, #78, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.7137966 -0.110714E+03 0.292E+00 0.03 0.0 T 2 -5.6545018 0.105059E+03 0.179E+01 0.21 1.0 T 3 -97.9775685 -0.923231E+02 0.764E+00 0.02 1.0 T 4 -110.2599369 -0.122824E+02 0.333E+00 0.16 1.0 T 5 -109.9734866 0.286450E+00 0.355E+00 0.06 1.0 T 6 -111.4025621 -0.142908E+01 0.194E+00 0.02 1.0 T 7 -111.2733434 0.129219E+00 0.190E+00 0.11 1.0 T 8 -111.5860589 -0.312715E+00 0.166E+00 0.05 1.0 T 9 -111.7047976 -0.118739E+00 0.115E+00 0.09 1.0 T 10 -111.7882455 -0.834479E-01 0.656E-01 0.04 1.0 T 11 -111.7758415 0.124040E-01 0.815E-01 0.05 1.0 T 12 -111.8085321 -0.326906E-01 0.750E-01 0.06 1.0 T 13 -111.7918359 0.166962E-01 0.784E-01 0.03 1.0 T 14 -111.7849480 0.688787E-02 0.734E-01 0.03 1.0 T 15 -111.7980885 -0.131405E-01 0.623E-01 0.04 1.0 T 16 -111.8281789 -0.300904E-01 0.407E-01 0.05 1.0 T 17 -111.8430924 -0.149135E-01 0.263E-01 0.04 1.0 T 18 -111.8363002 0.679220E-02 0.240E-01 0.04 1.0 T 19 -111.8458434 -0.954321E-02 0.181E-01 0.04 1.0 T 20 -111.8431831 0.266037E-02 0.212E-01 0.05 1.0 T 21 -111.8417242 0.145886E-02 0.218E-01 0.05 1.0 T 22 -111.8433286 -0.160435E-02 0.189E-01 0.05 1.0 T 23 -111.8463043 -0.297569E-02 0.132E-01 0.05 1.0 T 24 -111.8483251 -0.202087E-02 0.659E-02 0.05 1.0 T 25 -111.8486741 -0.348950E-03 0.395E-02 0.05 1.0 T 26 -111.8486340 0.400519E-04 0.374E-02 0.05 1.0 T 27 -111.8485720 0.619975E-04 0.386E-02 0.05 1.0 T 28 -111.8485993 -0.272520E-04 0.334E-02 0.05 1.0 T 29 -111.8487297 -0.130424E-03 0.195E-02 0.05 1.0 T 30 -111.8487715 -0.417857E-04 0.136E-02 0.05 1.0 T 31 -111.8487562 0.152410E-04 0.166E-02 0.05 1.0 T 32 -111.8487807 -0.244455E-04 0.101E-02 0.05 1.4 T 33 -111.8487897 -0.900568E-05 0.519E-03 0.05 2.7 T 34 -111.8487916 -0.195217E-05 0.333E-03 0.05 4.2 T 35 -111.8487915 0.146911E-06 0.276E-03 0.05 5.1 T 36 -111.8487923 -0.807764E-06 0.191E-03 0.05 7.4 T 37 -111.8487925 -0.150217E-06 0.120E-03 0.05 11.8 T 38 -111.8487925 -0.671311E-07 0.132E-03 0.05 10.7 T 39 -111.8487926 -0.374141E-07 0.113E-03 0.05 12.5 T 40 -111.8487926 -0.606513E-07 0.657E-04 0.05 21.5 T 41 -111.8487927 -0.485331E-07 0.315E-04 0.05 44.8 T SCC iter. ... 0 min, 1.011 sec gradient ... 0 min, 0.130 sec * total energy : -111.8186247 Eh change 0.4669081E+00 Eh gradient norm : 0.0244339 Eh/α predicted -0.1731233E-01 (-103.71%) displ. norm : 0.8394709 α lambda -0.1516622E-01 maximum displ.: 0.2916061 α in ANC's #94, #96, #78, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.5075315 -0.110508E+03 0.261E+00 0.04 0.0 T 2 9.2525552 0.119760E+03 0.184E+01 0.14 1.0 T 3 -97.4845020 -0.106737E+03 0.779E+00 0.00 1.0 T 4 -109.7008946 -0.122164E+02 0.333E+00 0.14 1.0 T 5 -107.1043552 0.259654E+01 0.437E+00 0.02 1.0 T 6 -110.0589074 -0.295455E+01 0.263E+00 0.02 1.0 T 7 -110.6668438 -0.607936E+00 0.225E+00 0.04 1.0 T 8 -110.9111272 -0.244283E+00 0.226E+00 0.17 1.0 T 9 -110.7587940 0.152333E+00 0.193E+00 0.02 1.0 T 10 -111.3718196 -0.613026E+00 0.982E-01 0.05 1.0 T 11 -111.3702610 0.155864E-02 0.949E-01 0.11 1.0 T 12 -111.3708516 -0.590552E-03 0.814E-01 0.04 1.0 T 13 -111.3471751 0.236765E-01 0.101E+00 0.14 1.0 T 14 -111.3767777 -0.296026E-01 0.763E-01 0.07 1.0 T 15 -111.4040182 -0.272405E-01 0.736E-01 0.09 1.0 T 16 -111.4109066 -0.688837E-02 0.603E-01 0.09 1.0 T 17 -111.4183232 -0.741666E-02 0.529E-01 0.08 1.0 T 18 -111.4236839 -0.536071E-02 0.504E-01 0.08 1.0 T 19 -111.4250195 -0.133551E-02 0.455E-01 0.08 1.0 T 20 -111.4314337 -0.641428E-02 0.412E-01 0.08 1.0 T 21 -111.4425741 -0.111404E-01 0.291E-01 0.06 1.0 T 22 -111.4499702 -0.739608E-02 0.161E-01 0.05 1.0 T 23 -111.4514982 -0.152799E-02 0.139E-01 0.05 1.0 T 24 -111.4521349 -0.636665E-03 0.923E-02 0.05 1.0 T 25 -111.4519648 0.170047E-03 0.864E-02 0.05 1.0 T 26 -111.4525160 -0.551160E-03 0.526E-02 0.06 1.0 T 27 -111.4526146 -0.985883E-04 0.429E-02 0.06 1.0 T 28 -111.4526641 -0.495131E-04 0.348E-02 0.06 1.0 T 29 -111.4528634 -0.199277E-03 0.183E-02 0.05 1.0 T 30 -111.4528671 -0.377475E-05 0.160E-02 0.05 1.0 T 31 -111.4528481 0.190834E-04 0.153E-02 0.06 1.0 T 32 -111.4528459 0.217004E-05 0.151E-02 0.06 1.0 T 33 -111.4528617 -0.158466E-04 0.122E-02 0.06 1.2 T 34 -111.4528815 -0.197271E-04 0.704E-03 0.05 2.0 T 35 -111.4528854 -0.396156E-05 0.501E-03 0.05 2.8 T 36 -111.4528876 -0.215625E-05 0.383E-03 0.05 3.7 T 37 -111.4528893 -0.174742E-05 0.299E-03 0.05 4.7 T 38 -111.4528898 -0.505788E-06 0.165E-03 0.05 8.6 T 39 -111.4528898 0.399882E-07 0.130E-03 0.05 10.8 T 40 -111.4528896 0.162010E-06 0.144E-03 0.05 9.8 T 41 -111.4528899 -0.283826E-06 0.824E-04 0.05 17.2 T 42 -111.4528899 0.397762E-08 0.747E-04 0.05 18.9 T SCC iter. ... 0 min, 1.049 sec gradient ... 0 min, 0.130 sec * total energy : -111.4305243 Eh change 0.3881003E+00 Eh gradient norm : 0.0244588 Eh/α predicted -0.1292701E-01 (-103.33%) displ. norm : 0.9085618 α lambda -0.1527606E-01 maximum displ.: 0.3106781 α in ANC's #94, #96, #78, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.1950187 -0.110195E+03 0.256E+00 0.04 0.0 T 2 18.7740603 0.128969E+03 0.187E+01 0.05 1.0 T 3 -90.6953123 -0.109469E+03 0.103E+01 0.05 1.0 T 4 -109.4408133 -0.187455E+02 0.383E+00 0.14 1.0 T 5 -107.4044972 0.203632E+01 0.385E+00 0.03 1.0 T 6 -109.3573423 -0.195285E+01 0.280E+00 0.07 1.0 T 7 -108.6345254 0.722817E+00 0.384E+00 0.13 1.0 T 8 -110.5889201 -0.195439E+01 0.186E+00 0.03 1.0 T 9 -110.3665161 0.222404E+00 0.275E+00 0.10 1.0 T 10 -110.7114974 -0.344981E+00 0.198E+00 0.05 1.0 T 11 -111.0297935 -0.318296E+00 0.984E-01 0.08 1.0 T 12 -111.0586078 -0.288142E-01 0.825E-01 0.08 1.0 T 13 -111.0587669 -0.159167E-03 0.774E-01 0.09 1.0 T 14 -111.0025321 0.562348E-01 0.807E-01 0.04 1.0 T 15 -111.0535375 -0.510053E-01 0.747E-01 0.11 1.0 T 16 -111.0654053 -0.118678E-01 0.539E-01 0.06 1.0 T 17 -111.0744322 -0.902691E-02 0.504E-01 0.10 1.0 T 18 -111.0849592 -0.105270E-01 0.385E-01 0.08 1.0 T 19 -111.0885904 -0.363117E-02 0.329E-01 0.08 1.0 T 20 -111.0963530 -0.776261E-02 0.249E-01 0.08 1.0 T 21 -111.0968571 -0.504095E-03 0.226E-01 0.08 1.0 T 22 -111.0973416 -0.484489E-03 0.189E-01 0.07 1.0 T 23 -111.0982114 -0.869785E-03 0.130E-01 0.07 1.0 T 24 -111.0993277 -0.111632E-02 0.990E-02 0.08 1.0 T 25 -111.0992384 0.892681E-04 0.965E-02 0.09 1.0 T 26 -111.0992213 0.170758E-04 0.875E-02 0.09 1.0 T 27 -111.0997298 -0.508477E-03 0.668E-02 0.09 1.0 T 28 -111.0996978 0.319901E-04 0.661E-02 0.09 1.0 T 29 -111.0999072 -0.209331E-03 0.550E-02 0.08 1.0 T 30 -111.1002166 -0.309425E-03 0.226E-02 0.08 1.0 T 31 -111.1002313 -0.146949E-04 0.184E-02 0.08 1.0 T 32 -111.1002170 0.143362E-04 0.174E-02 0.08 1.0 T 33 -111.1002433 -0.263422E-04 0.141E-02 0.08 1.0 T 34 -111.1002583 -0.149804E-04 0.708E-03 0.08 2.0 T 35 -111.1002532 0.510840E-05 0.765E-03 0.08 1.8 T 36 -111.1002586 -0.545536E-05 0.550E-03 0.08 2.6 T 37 -111.1002595 -0.833759E-06 0.481E-03 0.08 2.9 T 38 -111.1002614 -0.191579E-05 0.361E-03 0.08 3.9 T 39 -111.1002625 -0.111397E-05 0.245E-03 0.08 5.8 T 40 -111.1002631 -0.571063E-06 0.144E-03 0.08 9.8 T 41 -111.1002632 -0.114874E-06 0.116E-03 0.08 12.2 T 42 -111.1002632 -0.710945E-07 0.103E-03 0.08 13.7 T 43 -111.1002634 -0.154832E-06 0.477E-04 0.08 29.7 T 44 -111.1002634 -0.120606E-08 0.447E-04 0.08 31.6 T SCC iter. ... 0 min, 1.126 sec gradient ... 0 min, 0.130 sec * total energy : -111.0833588 Eh change 0.3471655E+00 Eh gradient norm : 0.0240206 Eh/α predicted -0.1394311E-01 (-104.02%) displ. norm : 0.9080836 α lambda -0.1456255E-01 maximum displ.: 0.2955391 α in ANC's #94, #96, #90, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.9030145 -0.109903E+03 0.267E+00 0.07 0.0 T 2 10.3979827 0.120301E+03 0.192E+01 0.10 1.0 T 3 -89.7825648 -0.100181E+03 0.978E+00 0.04 1.0 T 4 -108.4353749 -0.186528E+02 0.440E+00 0.03 1.0 T 5 -108.9003462 -0.464971E+00 0.325E+00 0.03 1.0 T 6 -108.3481200 0.552226E+00 0.382E+00 0.02 1.0 T 7 -109.4442689 -0.109615E+01 0.290E+00 0.05 1.0 T 8 -110.0522218 -0.607953E+00 0.263E+00 0.06 1.0 T 9 -110.1053590 -0.531372E-01 0.270E+00 0.07 1.0 T 10 -109.8693260 0.236033E+00 0.261E+00 0.03 1.0 T 11 -110.6568968 -0.787571E+00 0.133E+00 0.10 1.0 T 12 -110.7434292 -0.865324E-01 0.105E+00 0.08 1.0 T 13 -110.7597947 -0.163655E-01 0.904E-01 0.07 1.0 T 14 -110.7696662 -0.987151E-02 0.863E-01 0.08 1.0 T 15 -110.6589373 0.110729E+00 0.112E+00 0.04 1.0 T 16 -110.7852878 -0.126350E+00 0.660E-01 0.07 1.0 T 17 -110.7124101 0.728777E-01 0.860E-01 0.03 1.0 T 18 -110.7968402 -0.844301E-01 0.561E-01 0.07 1.0 T 19 -110.7853558 0.114844E-01 0.527E-01 0.06 1.0 T 20 -110.8073068 -0.219510E-01 0.416E-01 0.06 1.0 T 21 -110.8191265 -0.118197E-01 0.287E-01 0.06 1.0 T 22 -110.8241973 -0.507081E-02 0.173E-01 0.06 1.0 T 23 -110.8244620 -0.264650E-03 0.161E-01 0.06 1.0 T 24 -110.8254463 -0.984357E-03 0.107E-01 0.06 1.0 T 25 -110.8254007 0.456294E-04 0.995E-02 0.06 1.0 T 26 -110.8248016 0.599077E-03 0.108E-01 0.06 1.0 T 27 -110.8257535 -0.951846E-03 0.737E-02 0.06 1.0 T 28 -110.8257973 -0.438439E-04 0.619E-02 0.06 1.0 T 29 -110.8261869 -0.389628E-03 0.369E-02 0.06 1.0 T 30 -110.8261226 0.643547E-04 0.381E-02 0.06 1.0 T 31 -110.8263443 -0.221749E-03 0.213E-02 0.06 1.0 T 32 -110.8263494 -0.505392E-05 0.209E-02 0.06 1.0 T 33 -110.8264046 -0.551984E-04 0.110E-02 0.06 1.3 T 34 -110.8264035 0.109664E-05 0.970E-03 0.06 1.5 T 35 -110.8264096 -0.614926E-05 0.683E-03 0.06 2.1 T 36 -110.8264168 -0.714906E-05 0.409E-03 0.06 3.5 T 37 -110.8264163 0.435901E-06 0.427E-03 0.06 3.3 T 38 -110.8264167 -0.397761E-06 0.353E-03 0.06 4.0 T 39 -110.8264163 0.402976E-06 0.361E-03 0.06 3.9 T 40 -110.8264176 -0.125915E-05 0.207E-03 0.06 6.8 T 41 -110.8264180 -0.417759E-06 0.132E-03 0.06 10.7 T 42 -110.8264181 -0.480873E-07 0.119E-03 0.06 11.9 T 43 -110.8264181 -0.780526E-07 0.719E-04 0.06 19.7 T 44 -110.8264181 -0.816749E-08 0.648E-04 0.06 21.8 T SCC iter. ... 0 min, 1.087 sec gradient ... 0 min, 0.130 sec * total energy : -110.8124131 Eh change 0.2709457E+00 Eh gradient norm : 0.0223148 Eh/α predicted -0.1328559E-01 (-104.90%) displ. norm : 0.8172299 α lambda -0.1103260E-01 maximum displ.: 0.2650911 α in ANC's #96, #94, #90, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.8422410 -0.109842E+03 0.262E+00 0.03 0.0 T 2 -0.7794458 0.109063E+03 0.193E+01 0.01 1.0 T 3 -94.6024108 -0.938230E+02 0.894E+00 0.06 1.0 T 4 -108.0441556 -0.134417E+02 0.492E+00 0.07 1.0 T 5 -109.0083371 -0.964181E+00 0.319E+00 0.02 1.0 T 6 -108.2219271 0.786410E+00 0.396E+00 0.04 1.0 T 7 -108.3448257 -0.122899E+00 0.403E+00 0.08 1.0 T 8 -110.1238015 -0.177898E+01 0.218E+00 0.05 1.0 T 9 -109.8061559 0.317646E+00 0.309E+00 0.16 1.0 T 10 -110.1600892 -0.353933E+00 0.191E+00 0.02 1.0 T 11 -110.4790595 -0.318970E+00 0.144E+00 0.06 1.0 T 12 -110.5305382 -0.514788E-01 0.956E-01 0.03 1.0 T 13 -110.5047115 0.258268E-01 0.108E+00 0.03 1.0 T 14 -110.5610193 -0.563078E-01 0.842E-01 0.04 1.0 T 15 -110.4676890 0.933302E-01 0.874E-01 0.01 1.0 T 16 -110.5633383 -0.956493E-01 0.662E-01 0.04 1.0 T 17 -110.6040739 -0.407356E-01 0.495E-01 0.04 1.0 T 18 -110.6045246 -0.450741E-03 0.406E-01 0.04 1.0 T 19 -110.6204486 -0.159240E-01 0.278E-01 0.04 1.0 T 20 -110.5751422 0.453064E-01 0.523E-01 0.03 1.0 T 21 -110.5779307 -0.278849E-02 0.497E-01 0.03 1.0 T 22 -110.5933304 -0.153997E-01 0.399E-01 0.03 1.0 T 23 -110.6199890 -0.266586E-01 0.170E-01 0.04 1.0 T 24 -110.6252339 -0.524487E-02 0.981E-02 0.04 1.0 T 25 -110.6255010 -0.267138E-03 0.863E-02 0.04 1.0 T 26 -110.6258269 -0.325891E-03 0.691E-02 0.04 1.0 T 27 -110.6254060 0.420891E-03 0.886E-02 0.04 1.0 T 28 -110.6256548 -0.248783E-03 0.598E-02 0.04 1.0 T 29 -110.6255847 0.701188E-04 0.583E-02 0.04 1.0 T 30 -110.6258737 -0.289009E-03 0.514E-02 0.04 1.0 T 31 -110.6259843 -0.110596E-03 0.506E-02 0.04 1.0 T 32 -110.6261403 -0.156012E-03 0.305E-02 0.04 1.0 T 33 -110.6262269 -0.865505E-04 0.989E-03 0.04 1.4 T 34 -110.6262201 0.675619E-05 0.115E-02 0.04 1.2 T 35 -110.6262203 -0.165545E-06 0.944E-03 0.04 1.5 T 36 -110.6262291 -0.888546E-05 0.718E-03 0.04 2.0 T 37 -110.6262316 -0.242330E-05 0.541E-03 0.04 2.6 T 38 -110.6262327 -0.112369E-05 0.438E-03 0.04 3.2 T 39 -110.6262328 -0.140289E-06 0.379E-03 0.04 3.7 T 40 -110.6262297 0.318509E-05 0.580E-03 0.04 2.4 T 41 -110.6262332 -0.350733E-05 0.282E-03 0.04 5.0 T 42 -110.6262339 -0.696631E-06 0.188E-03 0.04 7.5 T 43 -110.6262330 0.900138E-06 0.324E-03 0.04 4.4 T 44 -110.6262339 -0.943543E-06 0.155E-03 0.04 9.1 T 45 -110.6262341 -0.193789E-06 0.113E-03 0.04 12.5 T 46 -110.6262341 -0.409819E-07 0.781E-04 0.04 18.1 T 47 -110.6262342 -0.416854E-07 0.568E-04 0.04 24.9 T SCC iter. ... 0 min, 1.157 sec gradient ... 0 min, 0.131 sec * total energy : -110.6123406 Eh change 0.2000725E+00 Eh gradient norm : 0.0223399 Eh/α predicted -0.9200444E-02 (-104.60%) displ. norm : 0.7804392 α lambda -0.9450291E-02 maximum displ.: 0.2534971 α in ANC's #96, #90, #94, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.8499287 -0.109850E+03 0.238E+00 0.02 0.0 T 2 -15.1565713 0.946934E+02 0.187E+01 0.12 1.0 T 3 -91.4143880 -0.762578E+02 0.918E+00 0.03 1.0 T 4 -107.3400864 -0.159257E+02 0.538E+00 0.07 1.0 T 5 -107.6407410 -0.300655E+00 0.397E+00 0.02 1.0 T 6 -109.6274147 -0.198667E+01 0.255E+00 0.01 1.0 T 7 -107.4616454 0.216577E+01 0.478E+00 0.04 1.0 T 8 -108.8318092 -0.137016E+01 0.346E+00 0.05 1.0 T 9 -108.8634983 -0.316891E-01 0.319E+00 0.03 1.0 T 10 -110.0318968 -0.116840E+01 0.209E+00 0.03 1.0 T 11 -109.9227335 0.109163E+00 0.165E+00 0.03 1.0 T 12 -110.2487645 -0.326031E+00 0.126E+00 0.03 1.0 T 13 -110.3004679 -0.517033E-01 0.106E+00 0.03 1.0 T 14 -110.3882006 -0.877328E-01 0.655E-01 0.02 1.0 T 15 -110.4071514 -0.189507E-01 0.481E-01 0.02 1.0 T 16 -110.2105690 0.196582E+00 0.109E+00 0.01 1.0 T 17 -110.3467099 -0.136141E+00 0.723E-01 0.02 1.0 T 18 -110.2990969 0.476130E-01 0.786E-01 0.02 1.0 T 19 -110.3710185 -0.719216E-01 0.647E-01 0.02 1.0 T 20 -110.3883027 -0.172842E-01 0.505E-01 0.02 1.0 T 21 -110.3872233 0.107943E-02 0.523E-01 0.01 1.0 T 22 -110.4165472 -0.293239E-01 0.344E-01 0.02 1.0 T 23 -110.4187899 -0.224267E-02 0.302E-01 0.02 1.0 T 24 -110.4194709 -0.680984E-03 0.205E-01 0.01 1.0 T 25 -110.4267155 -0.724455E-02 0.118E-01 0.01 1.0 T 26 -110.4241287 0.258672E-02 0.171E-01 0.01 1.0 T 27 -110.4259846 -0.185590E-02 0.147E-01 0.02 1.0 T 28 -110.4277383 -0.175369E-02 0.694E-02 0.02 1.0 T 29 -110.4280349 -0.296555E-03 0.447E-02 0.02 1.0 T 30 -110.4279624 0.725172E-04 0.510E-02 0.02 1.0 T 31 -110.4279750 -0.126569E-04 0.454E-02 0.02 1.0 T 32 -110.4280975 -0.122516E-03 0.360E-02 0.01 1.0 T 33 -110.4272325 0.865022E-03 0.752E-02 0.01 1.0 T 34 -110.4273952 -0.162692E-03 0.665E-02 0.02 1.0 T 35 -110.4280277 -0.632457E-03 0.320E-02 0.02 1.0 T 36 -110.4281394 -0.111776E-03 0.198E-02 0.01 1.0 T 37 -110.4281516 -0.122009E-04 0.206E-02 0.02 1.0 T 38 -110.4281724 -0.207461E-04 0.182E-02 0.02 1.0 T 39 -110.4282169 -0.445330E-04 0.834E-03 0.02 1.7 T 40 -110.4282057 0.111915E-04 0.126E-02 0.01 1.1 T 41 -110.4281809 0.248405E-04 0.183E-02 0.01 1.0 T 42 -110.4282031 -0.222171E-04 0.124E-02 0.01 1.1 T 43 -110.4282196 -0.165175E-04 0.599E-03 0.01 2.4 T 44 -110.4282213 -0.163799E-05 0.456E-03 0.01 3.1 T 45 -110.4282158 0.549522E-05 0.710E-03 0.01 2.0 T 46 -110.4282215 -0.573406E-05 0.360E-03 0.02 3.9 T 47 -110.4282218 -0.351309E-06 0.387E-03 0.02 3.7 T 48 -110.4282231 -0.126653E-05 0.201E-03 0.02 7.0 T 49 -110.4282236 -0.449770E-06 0.129E-03 0.02 11.0 T 50 -110.4282236 -0.226045E-08 0.127E-03 0.02 11.2 T 51 -110.4282234 0.187992E-06 0.182E-03 0.02 7.8 T 52 -110.4282232 0.192255E-06 0.202E-03 0.02 7.0 T 53 -110.4282235 -0.340380E-06 0.131E-03 0.02 10.8 T 54 -110.4282237 -0.143395E-06 0.750E-04 0.02 18.9 T 55 -110.4282237 -0.582977E-07 0.445E-04 0.02 31.8 T SCC iter. ... 0 min, 1.351 sec gradient ... 0 min, 0.134 sec * total energy : -110.4143053 Eh change 0.1980353E+00 Eh gradient norm : 0.0239850 Eh/α predicted -0.7603207E-02 (-103.84%) displ. norm : 0.8495102 α lambda -0.1162174E-01 maximum displ.: 0.2540690 α in ANC's #96, #90, #94, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.8437937 -0.109844E+03 0.209E+00 0.04 0.0 T 2 -51.3942461 0.584495E+02 0.166E+01 0.08 1.0 T 3 -94.5877426 -0.431935E+02 0.825E+00 0.04 1.0 T 4 -104.3636769 -0.977593E+01 0.636E+00 0.04 1.0 T 5 -107.6646867 -0.330101E+01 0.422E+00 0.06 1.0 T 6 -109.4814265 -0.181674E+01 0.272E+00 0.03 1.0 T 7 -108.7876956 0.693731E+00 0.352E+00 0.05 1.0 T 8 -108.7861942 0.150140E-02 0.337E+00 0.03 1.0 T 9 -109.4404601 -0.654266E+00 0.227E+00 0.01 1.0 T 10 -108.9876821 0.452778E+00 0.318E+00 0.07 1.0 T 11 -109.0478517 -0.601696E-01 0.290E+00 0.01 1.0 T 12 -109.8862103 -0.838359E+00 0.188E+00 0.04 1.0 T 13 -110.0034869 -0.117277E+00 0.146E+00 0.02 1.0 T 14 -109.9174146 0.860723E-01 0.133E+00 0.02 1.0 T 15 -110.1385814 -0.221167E+00 0.939E-01 0.03 1.0 T 16 -110.1364325 0.214893E-02 0.874E-01 0.03 1.0 T 17 -110.1422136 -0.578118E-02 0.738E-01 0.02 1.0 T 18 -110.1588202 -0.166066E-01 0.741E-01 0.03 1.0 T 19 -110.1722889 -0.134687E-01 0.689E-01 0.03 1.0 T 20 -110.1432711 0.290178E-01 0.873E-01 0.02 1.0 T 21 -110.0854559 0.578152E-01 0.936E-01 0.02 1.0 T 22 -110.1034157 -0.179598E-01 0.837E-01 0.03 1.0 T 23 -110.1444552 -0.410395E-01 0.704E-01 0.02 1.0 T 24 -110.1547392 -0.102840E-01 0.571E-01 0.02 1.0 T 25 -110.1805615 -0.258223E-01 0.402E-01 0.02 1.0 T 26 -110.2052502 -0.246887E-01 0.229E-01 0.02 1.0 T 27 -110.2089056 -0.365540E-02 0.143E-01 0.02 1.0 T 28 -110.2107016 -0.179605E-02 0.121E-01 0.02 1.0 T 29 -110.2106676 0.340080E-04 0.119E-01 0.02 1.0 T 30 -110.2084695 0.219815E-02 0.187E-01 0.02 1.0 T 31 -110.2065015 0.196800E-02 0.205E-01 0.02 1.0 T 32 -110.2079454 -0.144390E-02 0.179E-01 0.02 1.0 T 33 -110.2073323 0.613034E-03 0.189E-01 0.02 1.0 T 34 -110.2054329 0.189941E-02 0.238E-01 0.02 1.0 T 35 -110.2064790 -0.104609E-02 0.215E-01 0.02 1.0 T 36 -110.2104280 -0.394894E-02 0.118E-01 0.02 1.0 T 37 -110.2114620 -0.103404E-02 0.578E-02 0.02 1.0 T 38 -110.2116659 -0.203941E-03 0.365E-02 0.02 1.0 T 39 -110.2116572 0.874414E-05 0.375E-02 0.02 1.0 T 40 -110.2115737 0.834825E-04 0.430E-02 0.02 1.0 T 41 -110.2117435 -0.169753E-03 0.231E-02 0.02 1.0 T 42 -110.2116718 0.716811E-04 0.274E-02 0.02 1.0 T 43 -110.2117717 -0.999238E-04 0.115E-02 0.02 1.2 T 44 -110.2117725 -0.790981E-06 0.103E-02 0.02 1.4 T 45 -110.2117841 -0.115936E-04 0.748E-03 0.02 1.9 T 46 -110.2117377 0.464250E-04 0.233E-02 0.02 1.0 T 47 -110.2117295 0.818918E-05 0.239E-02 0.02 1.0 T 48 -110.2117563 -0.268466E-04 0.180E-02 0.02 1.0 T 49 -110.2117573 -0.941437E-06 0.166E-02 0.02 1.0 T 50 -110.2117676 -0.102974E-04 0.138E-02 0.02 1.0 T 51 -110.2117747 -0.717678E-05 0.104E-02 0.02 1.4 T 52 -110.2117874 -0.126644E-04 0.566E-03 0.02 2.5 T 53 -110.2117891 -0.171509E-05 0.349E-03 0.02 4.1 T 54 -110.2117900 -0.875274E-06 0.204E-03 0.02 6.9 T 55 -110.2117900 0.409156E-07 0.194E-03 0.02 7.3 T 56 -110.2117903 -0.327072E-06 0.912E-04 0.02 15.5 T 57 -110.2117902 0.132902E-06 0.115E-03 0.02 12.3 T 58 -110.2117904 -0.204774E-06 0.343E-04 0.02 41.3 T SCC iter. ... 0 min, 1.432 sec gradient ... 0 min, 0.127 sec * total energy : -110.1999600 Eh change 0.2143453E+00 Eh gradient norm : 0.0209256 Eh/α predicted -0.1000440E-01 (-104.67%) displ. norm : 0.8197852 α lambda -0.1145390E-01 maximum displ.: 0.2235622 α in ANC's #25, #43, #90, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.8394456 -0.109839E+03 0.159E+00 0.02 0.0 T 2 -82.8142507 0.270252E+02 0.129E+01 0.05 1.0 T 3 -101.5327658 -0.187185E+02 0.725E+00 0.03 1.0 T 4 -107.8729605 -0.634019E+01 0.418E+00 0.04 1.0 T 5 -106.8170538 0.105591E+01 0.462E+00 0.04 1.0 T 6 -108.9578301 -0.214078E+01 0.270E+00 0.05 1.0 T 7 -108.8214647 0.136365E+00 0.305E+00 0.04 1.0 T 8 -108.3585901 0.462875E+00 0.395E+00 0.01 1.0 T 9 -108.2316382 0.126952E+00 0.337E+00 0.05 1.0 T 10 -109.0712875 -0.839649E+00 0.276E+00 0.06 1.0 T 11 -109.7339968 -0.662709E+00 0.151E+00 0.04 1.0 T 12 -109.5634230 0.170574E+00 0.171E+00 0.03 1.0 T 13 -109.7473166 -0.183894E+00 0.139E+00 0.01 1.0 T 14 -109.8981458 -0.150829E+00 0.113E+00 0.02 1.0 T 15 -109.8877453 0.104004E-01 0.949E-01 0.01 1.0 T 16 -109.9727894 -0.850441E-01 0.788E-01 0.02 1.0 T 17 -109.9843579 -0.115685E-01 0.648E-01 0.02 1.0 T 18 -110.0082625 -0.239046E-01 0.510E-01 0.02 1.0 T 19 -109.9505628 0.576997E-01 0.964E-01 0.04 1.0 T 20 -109.9108047 0.397582E-01 0.106E+00 0.02 1.0 T 21 -109.9832494 -0.724447E-01 0.750E-01 0.03 1.0 T 22 -109.9383816 0.448678E-01 0.101E+00 0.03 1.0 T 23 -110.0080454 -0.696638E-01 0.409E-01 0.03 1.0 T 24 -110.0212522 -0.132068E-01 0.290E-01 0.03 1.0 T 25 -110.0264544 -0.520219E-02 0.237E-01 0.03 1.0 T 26 -110.0297320 -0.327762E-02 0.177E-01 0.03 1.0 T 27 -110.0322135 -0.248149E-02 0.125E-01 0.02 1.0 T 28 -110.0227903 0.942321E-02 0.267E-01 0.02 1.0 T 29 -110.0299475 -0.715719E-02 0.160E-01 0.03 1.0 T 30 -110.0310679 -0.112044E-02 0.145E-01 0.02 1.0 T 31 -110.0324171 -0.134926E-02 0.121E-01 0.02 1.0 T 32 -110.0319892 0.427918E-03 0.130E-01 0.02 1.0 T 33 -110.0328942 -0.904969E-03 0.919E-02 0.02 1.0 T 34 -110.0329057 -0.115380E-04 0.879E-02 0.02 1.0 T 35 -110.0332727 -0.366975E-03 0.710E-02 0.02 1.0 T 36 -110.0337020 -0.429254E-03 0.422E-02 0.02 1.0 T 37 -110.0338059 -0.103936E-03 0.297E-02 0.02 1.0 T 38 -110.0338670 -0.610644E-04 0.125E-02 0.02 1.1 T 39 -110.0338723 -0.529827E-05 0.981E-03 0.02 1.4 T 40 -110.0338679 0.440120E-05 0.103E-02 0.02 1.4 T 41 -110.0338795 -0.116529E-04 0.673E-03 0.02 2.1 T 42 -110.0338803 -0.813616E-06 0.530E-03 0.02 2.7 T 43 -110.0338833 -0.300829E-05 0.291E-03 0.02 4.9 T 44 -110.0338833 0.343105E-07 0.295E-03 0.02 4.8 T 45 -110.0338838 -0.445094E-06 0.218E-03 0.02 6.5 T 46 -110.0338833 0.487303E-06 0.339E-03 0.02 4.2 T 47 -110.0338830 0.220524E-06 0.276E-03 0.02 5.1 T 48 -110.0338837 -0.648707E-06 0.211E-03 0.02 6.7 T 49 -110.0338836 0.647768E-07 0.201E-03 0.02 7.1 T 50 -110.0338841 -0.482168E-06 0.122E-03 0.02 11.6 T 51 -110.0338841 -0.276082E-07 0.134E-03 0.02 10.6 T 52 -110.0338842 -0.107537E-06 0.865E-04 0.02 16.4 T 53 -110.0338841 0.111979E-06 0.102E-03 0.02 13.8 T 54 -110.0338843 -0.185940E-06 0.328E-04 0.02 43.1 T SCC iter. ... 0 min, 1.352 sec gradient ... 0 min, 0.127 sec * total energy : -110.0252933 Eh change 0.1746668E+00 Eh gradient norm : 0.0157144 Eh/α predicted -0.9575761E-02 (-105.48%) displ. norm : 0.8605498 α lambda -0.9906510E-02 maximum displ.: 0.2661485 α in ANC's #25, #43, #90, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.6190221 -0.109619E+03 0.179E+00 0.02 0.0 T 2 -84.5243042 0.250947E+02 0.129E+01 0.11 1.0 T 3 -105.4288768 -0.209046E+02 0.644E+00 0.02 1.0 T 4 -105.4110982 0.177786E-01 0.548E+00 0.08 1.0 T 5 -108.3224730 -0.291137E+01 0.373E+00 0.05 1.0 T 6 -104.9995667 0.332291E+01 0.533E+00 0.03 1.0 T 7 -108.3056500 -0.330608E+01 0.331E+00 0.07 1.0 T 8 -108.6752094 -0.369559E+00 0.264E+00 0.02 1.0 T 9 -109.1887128 -0.513503E+00 0.213E+00 0.02 1.0 T 10 -109.0317853 0.156927E+00 0.290E+00 0.06 1.0 T 11 -109.2642105 -0.232425E+00 0.184E+00 0.05 1.0 T 12 -109.6362111 -0.372001E+00 0.161E+00 0.03 1.0 T 13 -109.5285557 0.107655E+00 0.187E+00 0.02 1.0 T 14 -109.6995572 -0.171001E+00 0.135E+00 0.00 1.0 T 15 -109.7896212 -0.900640E-01 0.923E-01 0.04 1.0 T 16 -109.7990396 -0.941844E-02 0.957E-01 0.03 1.0 T 17 -109.7452937 0.537459E-01 0.119E+00 0.04 1.0 T 18 -109.7733860 -0.280923E-01 0.109E+00 0.03 1.0 T 19 -109.7672648 0.612120E-02 0.111E+00 0.04 1.0 T 20 -109.8077057 -0.404409E-01 0.885E-01 0.03 1.0 T 21 -109.8264924 -0.187867E-01 0.751E-01 0.03 1.0 T 22 -109.8368536 -0.103612E-01 0.628E-01 0.02 1.0 T 23 -109.8496397 -0.127862E-01 0.557E-01 0.03 1.0 T 24 -109.8521780 -0.253831E-02 0.534E-01 0.03 1.0 T 25 -109.8544739 -0.229583E-02 0.507E-01 0.03 1.0 T 26 -109.8558394 -0.136559E-02 0.486E-01 0.03 1.0 T 27 -109.8673908 -0.115514E-01 0.346E-01 0.03 1.0 T 28 -109.8735356 -0.614477E-02 0.234E-01 0.03 1.0 T 29 -109.8762528 -0.271724E-02 0.181E-01 0.03 1.0 T 30 -109.8747158 0.153705E-02 0.218E-01 0.03 1.0 T 31 -109.8751439 -0.428092E-03 0.205E-01 0.03 1.0 T 32 -109.8747538 0.390022E-03 0.211E-01 0.03 1.0 T 33 -109.8780406 -0.328676E-02 0.108E-01 0.03 1.0 T 34 -109.8780845 -0.439481E-04 0.104E-01 0.03 1.0 T 35 -109.8788623 -0.777720E-03 0.550E-02 0.03 1.0 T 36 -109.8786386 0.223659E-03 0.791E-02 0.03 1.0 T 37 -109.8784955 0.143069E-03 0.646E-02 0.03 1.0 T 38 -109.8789294 -0.433818E-03 0.419E-02 0.03 1.0 T 39 -109.8790844 -0.155027E-03 0.328E-02 0.03 1.0 T 40 -109.8790760 0.841983E-05 0.340E-02 0.03 1.0 T 41 -109.8790553 0.206786E-04 0.360E-02 0.03 1.0 T 42 -109.8791076 -0.523290E-04 0.263E-02 0.03 1.0 T 43 -109.8791290 -0.213691E-04 0.192E-02 0.03 1.0 T 44 -109.8791848 -0.557919E-04 0.147E-02 0.03 1.0 T 45 -109.8791888 -0.397898E-05 0.111E-02 0.03 1.3 T 46 -109.8791964 -0.762393E-05 0.668E-03 0.03 2.1 T 47 -109.8791983 -0.194025E-05 0.553E-03 0.03 2.6 T 48 -109.8791951 0.321454E-05 0.758E-03 0.03 1.9 T 49 -109.8792008 -0.566423E-05 0.294E-03 0.03 4.8 T 50 -109.8791983 0.243380E-05 0.509E-03 0.03 2.8 T 51 -109.8791991 -0.733160E-06 0.420E-03 0.03 3.4 T 52 -109.8791959 0.321463E-05 0.632E-03 0.03 2.2 T 53 -109.8792002 -0.437802E-05 0.406E-03 0.03 3.5 T 54 -109.8792010 -0.782637E-06 0.200E-03 0.03 7.1 T 55 -109.8792012 -0.220373E-06 0.153E-03 0.03 9.3 T 56 -109.8792010 0.255796E-06 0.209E-03 0.03 6.8 T 57 -109.8792014 -0.384213E-06 0.871E-04 0.03 16.2 T 58 -109.8792014 -0.337112E-07 0.819E-04 0.03 17.3 T SCC iter. ... 0 min, 1.479 sec gradient ... 0 min, 0.129 sec * total energy : -109.8720677 Eh change 0.1532256E+00 Eh gradient norm : 0.0149789 Eh/α predicted -0.8621374E-02 (-105.63%) displ. norm : 0.8992171 α lambda -0.1001679E-01 maximum displ.: 0.2902218 α in ANC's #43, #25, #90, ... * RMSD in coord.: 2.0266413 α energy gain 0.6355256E+01 Eh generating ANC from exact Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.3714733331401965E-002 Lowest eigenvalues of input Hessian 0.010000 0.010166 0.011511 0.012507 0.013073 0.013276 0.013508 0.013509 0.013539 0.013577 0.013581 0.013589 0.013612 0.013639 0.013640 0.013646 0.013666 0.013678 Highest eigenvalues 0.222340 0.225894 0.227268 0.355907 0.362050 0.367883 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.4722960 -0.109472E+03 0.186E+00 0.03 0.0 T 2 -75.6485530 0.338237E+02 0.137E+01 0.05 1.0 T 3 -105.7950505 -0.301465E+02 0.638E+00 0.07 1.0 T 4 -104.4553433 0.133971E+01 0.571E+00 0.01 1.0 T 5 -107.7514046 -0.329606E+01 0.397E+00 0.04 1.0 T 6 -108.5251086 -0.773704E+00 0.307E+00 0.01 1.0 T 7 -108.4889478 0.361608E-01 0.333E+00 0.04 1.0 T 8 -108.5810138 -0.920660E-01 0.302E+00 0.01 1.0 T 9 -108.9183054 -0.337292E+00 0.310E+00 0.07 1.0 T 10 -109.4221410 -0.503836E+00 0.161E+00 0.06 1.0 T 11 -109.2898739 0.132267E+00 0.240E+00 0.08 1.0 T 12 -109.5157156 -0.225842E+00 0.155E+00 0.04 1.0 T 13 -109.6255703 -0.109855E+00 0.125E+00 0.03 1.0 T 14 -108.8648415 0.760729E+00 0.232E+00 0.03 1.0 T 15 -109.6450744 -0.780233E+00 0.115E+00 0.03 1.0 T 16 -109.7156141 -0.705397E-01 0.662E-01 0.04 1.0 T 17 -109.6835313 0.320828E-01 0.846E-01 0.03 1.0 T 18 -109.7084370 -0.249056E-01 0.714E-01 0.03 1.0 T 19 -109.6987990 0.963797E-02 0.797E-01 0.03 1.0 T 20 -109.7042017 -0.540269E-02 0.738E-01 0.03 1.0 T 21 -109.7190459 -0.148442E-01 0.630E-01 0.03 1.0 T 22 -109.7088410 0.102049E-01 0.743E-01 0.03 1.0 T 23 -109.7047092 0.413188E-02 0.759E-01 0.03 1.0 T 24 -109.7155653 -0.108561E-01 0.685E-01 0.03 1.0 T 25 -109.7427234 -0.271581E-01 0.425E-01 0.03 1.0 T 26 -109.7569552 -0.142318E-01 0.188E-01 0.03 1.0 T 27 -109.7552181 0.173713E-02 0.209E-01 0.03 1.0 T 28 -109.7599053 -0.468720E-02 0.111E-01 0.03 1.0 T 29 -109.7595512 0.354071E-03 0.122E-01 0.03 1.0 T 30 -109.7605393 -0.988024E-03 0.784E-02 0.03 1.0 T 31 -109.7606357 -0.964888E-04 0.819E-02 0.03 1.0 T 32 -109.7606892 -0.534124E-04 0.907E-02 0.03 1.0 T 33 -109.7608310 -0.141808E-03 0.799E-02 0.03 1.0 T 34 -109.7612207 -0.389704E-03 0.457E-02 0.03 1.0 T 35 -109.7613855 -0.164785E-03 0.208E-02 0.03 1.0 T 36 -109.7613584 0.270312E-04 0.282E-02 0.03 1.0 T 37 -109.7612439 0.114555E-03 0.420E-02 0.03 1.0 T 38 -109.7613567 -0.112793E-03 0.215E-02 0.03 1.0 T 39 -109.7614035 -0.468601E-04 0.131E-02 0.03 1.1 T 40 -109.7614004 0.308318E-05 0.117E-02 0.03 1.2 T 41 -109.7614158 -0.153474E-04 0.661E-03 0.03 2.1 T 42 -109.7614182 -0.242482E-05 0.669E-03 0.03 2.1 T 43 -109.7614112 0.699706E-05 0.104E-02 0.03 1.4 T 44 -109.7614185 -0.727655E-05 0.576E-03 0.03 2.5 T 45 -109.7614204 -0.194444E-05 0.367E-03 0.03 3.8 T 46 -109.7614188 0.164114E-05 0.466E-03 0.03 3.0 T 47 -109.7614203 -0.148039E-05 0.341E-03 0.03 4.1 T 48 -109.7614202 0.454510E-07 0.395E-03 0.03 3.6 T 49 -109.7614207 -0.480226E-06 0.294E-03 0.03 4.8 T 50 -109.7614206 0.629617E-07 0.290E-03 0.03 4.9 T 51 -109.7614211 -0.418289E-06 0.205E-03 0.03 6.9 T 52 -109.7614213 -0.205307E-06 0.168E-03 0.03 8.4 T 53 -109.7614210 0.277900E-06 0.233E-03 0.03 6.1 T 54 -109.7614215 -0.472343E-06 0.660E-04 0.03 21.4 T 55 -109.7614215 -0.156492E-07 0.655E-04 0.03 21.6 T SCC iter. ... 0 min, 1.360 sec gradient ... 0 min, 0.127 sec * total energy : -109.7550254 Eh change 0.1170423E+00 Eh gradient norm : 0.0154567 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4863651 α lambda -0.6022897E-02 maximum displ.: 0.1590203 α in ANC's #79, #87, #3, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.7025657 -0.109703E+03 0.796E-01 0.02 0.0 T 2 -81.8980505 0.278045E+02 0.114E+01 0.04 1.0 T 3 -105.7148011 -0.238168E+02 0.504E+00 0.02 1.0 T 4 -108.8301851 -0.311538E+01 0.278E+00 0.03 1.0 T 5 -108.9383922 -0.108207E+00 0.308E+00 0.08 1.0 T 6 -103.6861254 0.525227E+01 0.575E+00 0.04 1.0 T 7 -108.1747520 -0.448863E+01 0.292E+00 0.03 1.0 T 8 -108.9054065 -0.730655E+00 0.237E+00 0.05 1.0 T 9 -109.0085330 -0.103127E+00 0.213E+00 0.01 1.0 T 10 -109.1989103 -0.190377E+00 0.183E+00 0.03 1.0 T 11 -109.2691056 -0.701953E-01 0.163E+00 0.01 1.0 T 12 -109.3431129 -0.740073E-01 0.142E+00 0.01 1.0 T 13 -109.6378541 -0.294741E+00 0.970E-01 0.01 1.0 T 14 -109.7021870 -0.643329E-01 0.712E-01 0.02 1.0 T 15 -109.7049564 -0.276944E-02 0.715E-01 0.03 1.0 T 16 -109.7208980 -0.159416E-01 0.611E-01 0.03 1.0 T 17 -109.7254957 -0.459762E-02 0.575E-01 0.03 1.0 T 18 -109.7312169 -0.572123E-02 0.450E-01 0.03 1.0 T 19 -109.7428192 -0.116023E-01 0.349E-01 0.03 1.0 T 20 -109.7475836 -0.476441E-02 0.250E-01 0.03 1.0 T 21 -109.7418954 0.568815E-02 0.347E-01 0.03 1.0 T 22 -109.7445143 -0.261886E-02 0.284E-01 0.03 1.0 T 23 -109.7475272 -0.301290E-02 0.227E-01 0.03 1.0 T 24 -109.7481183 -0.591067E-03 0.216E-01 0.03 1.0 T 25 -109.7461515 0.196674E-02 0.257E-01 0.03 1.0 T 26 -109.7479592 -0.180769E-02 0.218E-01 0.03 1.0 T 27 -109.7502215 -0.226226E-02 0.142E-01 0.03 1.0 T 28 -109.7513439 -0.112245E-02 0.107E-01 0.02 1.0 T 29 -109.7509960 0.347875E-03 0.105E-01 0.02 1.0 T 30 -109.7514285 -0.432414E-03 0.991E-02 0.02 1.0 T 31 -109.7519143 -0.485827E-03 0.710E-02 0.02 1.0 T 32 -109.7519608 -0.464934E-04 0.666E-02 0.02 1.0 T 33 -109.7518799 0.808910E-04 0.716E-02 0.02 1.0 T 34 -109.7518628 0.170553E-04 0.743E-02 0.02 1.0 T 35 -109.7521735 -0.310688E-03 0.424E-02 0.02 1.0 T 36 -109.7522266 -0.531156E-04 0.343E-02 0.02 1.0 T 37 -109.7522142 0.124268E-04 0.323E-02 0.02 1.0 T 38 -109.7522502 -0.360344E-04 0.255E-02 0.02 1.0 T 39 -109.7522849 -0.346340E-04 0.211E-02 0.02 1.0 T 40 -109.7523215 -0.366541E-04 0.149E-02 0.02 1.0 T 41 -109.7523258 -0.424643E-05 0.166E-02 0.02 1.0 T 42 -109.7523322 -0.644901E-05 0.109E-02 0.02 1.3 T 43 -109.7523451 -0.128500E-04 0.837E-03 0.02 1.7 T 44 -109.7523486 -0.355744E-05 0.570E-03 0.02 2.5 T 45 -109.7523505 -0.189877E-05 0.395E-03 0.02 3.6 T 46 -109.7523508 -0.290678E-06 0.349E-03 0.02 4.1 T 47 -109.7523515 -0.681526E-06 0.214E-03 0.02 6.6 T 48 -109.7523516 -0.116619E-06 0.174E-03 0.02 8.1 T 49 -109.7523516 -0.127740E-07 0.178E-03 0.02 7.9 T 50 -109.7523518 -0.142698E-06 0.118E-03 0.02 12.0 T 51 -109.7523518 -0.346788E-07 0.107E-03 0.02 13.2 T 52 -109.7523519 -0.610673E-07 0.663E-04 0.02 21.3 T 53 -109.7523519 -0.280840E-07 0.288E-04 0.02 49.1 T SCC iter. ... 0 min, 1.313 sec gradient ... 0 min, 0.129 sec * total energy : -109.7459058 Eh change 0.9119608E-02 Eh gradient norm : 0.0145970 Eh/α predicted -0.3738346E-02 (-140.99%) displ. norm : 0.9641683 α lambda -0.1207642E-01 maximum displ.: 0.3020222 α in ANC's #79, #87, #60, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.5767531 -0.109577E+03 0.143E+00 0.02 0.0 T 2 -34.6113464 0.749654E+02 0.167E+01 0.06 1.0 T 3 -91.0139096 -0.564026E+02 0.944E+00 0.06 1.0 T 4 -108.1871729 -0.171733E+02 0.396E+00 0.04 1.0 T 5 -106.5788737 0.160830E+01 0.505E+00 0.07 1.0 T 6 -108.7075164 -0.212864E+01 0.388E+00 0.04 1.0 T 7 -108.4733613 0.234155E+00 0.336E+00 0.02 1.0 T 8 -101.4526769 0.702068E+01 0.677E+00 0.13 1.0 T 9 -108.4944756 -0.704180E+01 0.293E+00 0.02 1.0 T 10 -109.2144668 -0.719991E+00 0.247E+00 0.07 1.0 T 11 -109.3455112 -0.131044E+00 0.182E+00 0.03 1.0 T 12 -109.3428503 0.266091E-02 0.178E+00 0.01 1.0 T 13 -109.1898781 0.152972E+00 0.207E+00 0.01 1.0 T 14 -109.6396898 -0.449812E+00 0.122E+00 0.02 1.0 T 15 -109.4897766 0.149913E+00 0.150E+00 0.04 1.0 T 16 -109.5278285 -0.380518E-01 0.147E+00 0.03 1.0 T 17 -109.6453622 -0.117534E+00 0.113E+00 0.02 1.0 T 18 -109.6429361 0.242617E-02 0.105E+00 0.02 1.0 T 19 -109.6924704 -0.495344E-01 0.878E-01 0.02 1.0 T 20 -109.6652411 0.272293E-01 0.966E-01 0.01 1.0 T 21 -109.6935720 -0.283309E-01 0.826E-01 0.02 1.0 T 22 -109.7129903 -0.194183E-01 0.668E-01 0.02 1.0 T 23 -109.7145340 -0.154370E-02 0.547E-01 0.02 1.0 T 24 -109.7278910 -0.133569E-01 0.432E-01 0.02 1.0 T 25 -109.7307024 -0.281149E-02 0.387E-01 0.02 1.0 T 26 -109.7118850 0.188174E-01 0.498E-01 0.02 1.0 T 27 -109.7201209 -0.823584E-02 0.435E-01 0.02 1.0 T 28 -109.7124008 0.772010E-02 0.506E-01 0.02 1.0 T 29 -109.7306536 -0.182528E-01 0.299E-01 0.02 1.0 T 30 -109.7312889 -0.635294E-03 0.268E-01 0.02 1.0 T 31 -109.7316546 -0.365773E-03 0.248E-01 0.02 1.0 T 32 -109.7350544 -0.339982E-02 0.170E-01 0.02 1.0 T 33 -109.7367108 -0.165640E-02 0.135E-01 0.02 1.0 T 34 -109.7375753 -0.864491E-03 0.104E-01 0.02 1.0 T 35 -109.7374150 0.160300E-03 0.107E-01 0.02 1.0 T 36 -109.7374954 -0.803352E-04 0.103E-01 0.02 1.0 T 37 -109.7375210 -0.256355E-04 0.995E-02 0.02 1.0 T 38 -109.7375505 -0.294981E-04 0.104E-01 0.02 1.0 T 39 -109.7376768 -0.126283E-03 0.954E-02 0.02 1.0 T 40 -109.7379096 -0.232848E-03 0.832E-02 0.02 1.0 T 41 -109.7381795 -0.269863E-03 0.618E-02 0.02 1.0 T 42 -109.7383766 -0.197109E-03 0.366E-02 0.02 1.0 T 43 -109.7384052 -0.285664E-04 0.344E-02 0.02 1.0 T 44 -109.7383219 0.832403E-04 0.456E-02 0.02 1.0 T 45 -109.7382892 0.326901E-04 0.483E-02 0.02 1.0 T 46 -109.7383742 -0.849495E-04 0.390E-02 0.02 1.0 T 47 -109.7384712 -0.970175E-04 0.229E-02 0.02 1.0 T 48 -109.7384988 -0.276044E-04 0.146E-02 0.02 1.0 T 49 -109.7385033 -0.450901E-05 0.126E-02 0.02 1.1 T 50 -109.7384984 0.492160E-05 0.141E-02 0.02 1.0 T 51 -109.7385128 -0.144014E-04 0.607E-03 0.02 2.3 T 52 -109.7385148 -0.203373E-05 0.344E-03 0.02 4.1 T 53 -109.7385151 -0.232401E-06 0.284E-03 0.02 5.0 T 54 -109.7385156 -0.557497E-06 0.135E-03 0.02 10.5 T 55 -109.7385157 -0.120075E-06 0.903E-04 0.02 15.7 T 56 -109.7385158 -0.462165E-07 0.703E-04 0.02 20.1 T SCC iter. ... 0 min, 1.391 sec gradient ... 0 min, 0.128 sec * total energy : -109.7319031 Eh change 0.1400264E-01 Eh gradient norm : 0.0135588 Eh/α predicted -0.1165146E-01 (-183.21%) displ. norm : 0.9624769 α lambda -0.1168903E-01 maximum displ.: 0.3115462 α in ANC's #87, #79, #60, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.4502873 -0.109450E+03 0.165E+00 0.03 0.0 T 2 -26.7643507 0.826859E+02 0.174E+01 0.02 1.0 T 3 -92.3127368 -0.655484E+02 0.102E+01 0.02 1.0 T 4 -105.3770954 -0.130644E+02 0.581E+00 0.07 1.0 T 5 -105.6452330 -0.268138E+00 0.514E+00 0.05 1.0 T 6 -108.4038669 -0.275863E+01 0.416E+00 0.06 1.0 T 7 -108.9115890 -0.507722E+00 0.288E+00 0.02 1.0 T 8 -108.3938378 0.517751E+00 0.390E+00 0.01 1.0 T 9 -109.0298776 -0.636040E+00 0.266E+00 0.05 1.0 T 10 -108.8740067 0.155871E+00 0.258E+00 0.01 1.0 T 11 -107.9890596 0.884947E+00 0.329E+00 0.02 1.0 T 12 -109.0757289 -0.108667E+01 0.204E+00 0.03 1.0 T 13 -109.4272098 -0.351481E+00 0.134E+00 0.01 1.0 T 14 -109.3113228 0.115887E+00 0.206E+00 0.03 1.0 T 15 -109.1356096 0.175713E+00 0.231E+00 0.02 1.0 T 16 -109.6231276 -0.487518E+00 0.103E+00 0.01 1.0 T 17 -109.5016202 0.121507E+00 0.157E+00 0.02 1.0 T 18 -109.5055374 -0.391720E-02 0.155E+00 0.03 1.0 T 19 -109.6044730 -0.989356E-01 0.128E+00 0.02 1.0 T 20 -109.5950566 0.941637E-02 0.121E+00 0.02 1.0 T 21 -109.6199238 -0.248672E-01 0.113E+00 0.02 1.0 T 22 -109.6258826 -0.595879E-02 0.110E+00 0.01 1.0 T 23 -109.6397409 -0.138584E-01 0.956E-01 0.02 1.0 T 24 -109.6415142 -0.177325E-02 0.863E-01 0.01 1.0 T 25 -109.7077200 -0.662058E-01 0.502E-01 0.01 1.0 T 26 -109.7085249 -0.804965E-03 0.489E-01 0.01 1.0 T 27 -109.7054804 0.304452E-02 0.475E-01 0.01 1.0 T 28 -109.7233647 -0.178843E-01 0.362E-01 0.01 1.0 T 29 -109.7304868 -0.712207E-02 0.302E-01 0.01 1.0 T 30 -109.7287402 0.174660E-02 0.317E-01 0.01 1.0 T 31 -109.7380597 -0.931950E-02 0.205E-01 0.01 1.0 T 32 -109.7365717 0.148795E-02 0.231E-01 0.01 1.0 T 33 -109.7401160 -0.354426E-02 0.151E-01 0.01 1.0 T 34 -109.7419722 -0.185614E-02 0.898E-02 0.01 1.0 T 35 -109.7421514 -0.179223E-03 0.774E-02 0.01 1.0 T 36 -109.7419587 0.192689E-03 0.886E-02 0.01 1.0 T 37 -109.7412253 0.733365E-03 0.117E-01 0.01 1.0 T 38 -109.7410162 0.209092E-03 0.123E-01 0.01 1.0 T 39 -109.7419517 -0.935463E-03 0.777E-02 0.01 1.0 T 40 -109.7424691 -0.517364E-03 0.421E-02 0.01 1.0 T 41 -109.7425278 -0.587151E-04 0.349E-02 0.01 1.0 T 42 -109.7425539 -0.261597E-04 0.299E-02 0.01 1.0 T 43 -109.7425477 0.618200E-05 0.272E-02 0.01 1.0 T 44 -109.7424960 0.517279E-04 0.325E-02 0.01 1.0 T 45 -109.7425179 -0.218910E-04 0.290E-02 0.01 1.0 T 46 -109.7426002 -0.823260E-04 0.107E-02 0.01 1.3 T 47 -109.7426070 -0.672443E-05 0.635E-03 0.01 2.2 T 48 -109.7426084 -0.146809E-05 0.480E-03 0.01 2.9 T 49 -109.7426051 0.330455E-05 0.764E-03 0.01 1.9 T 50 -109.7426090 -0.390940E-05 0.369E-03 0.01 3.8 T 51 -109.7426095 -0.502825E-06 0.242E-03 0.01 5.8 T 52 -109.7426095 0.263095E-07 0.240E-03 0.01 5.9 T 53 -109.7426097 -0.223107E-06 0.182E-03 0.01 7.8 T 54 -109.7426097 0.201649E-07 0.160E-03 0.01 8.8 T 55 -109.7426097 0.100062E-07 0.132E-03 0.01 10.7 T 56 -109.7426098 -0.682583E-07 0.108E-03 0.01 13.1 T 57 -109.7426099 -0.105759E-06 0.409E-04 0.01 34.5 T 58 -109.7426099 0.936174E-08 0.515E-04 0.01 27.4 T SCC iter. ... 0 min, 1.442 sec gradient ... 0 min, 0.131 sec * total energy : -109.7356805 Eh change -0.3777434E-02 Eh gradient norm : 0.0131558 Eh/α predicted -0.1125870E-01 ( 198.05%) displ. norm : 0.9496028 α lambda -0.1105443E-01 maximum displ.: 0.3089516 α in ANC's #87, #79, #60, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.2824197 -0.109282E+03 0.220E+00 0.03 0.0 T 2 -57.9013951 0.513810E+02 0.160E+01 0.03 1.0 T 3 -104.2642174 -0.463628E+02 0.726E+00 0.03 1.0 T 4 -98.4385476 0.582567E+01 0.790E+00 0.01 1.0 T 5 -104.8706205 -0.643207E+01 0.582E+00 0.05 1.0 T 6 -106.4550094 -0.158439E+01 0.518E+00 0.03 1.0 T 7 -107.3897599 -0.934751E+00 0.467E+00 0.03 1.0 T 8 -107.8447361 -0.454976E+00 0.392E+00 0.03 1.0 T 9 -108.6206896 -0.775954E+00 0.337E+00 0.02 1.0 T 10 -109.1214983 -0.500809E+00 0.223E+00 0.03 1.0 T 11 -108.4948269 0.626671E+00 0.274E+00 0.05 1.0 T 12 -109.3818098 -0.886983E+00 0.209E+00 0.02 1.0 T 13 -109.5773760 -0.195566E+00 0.139E+00 0.01 1.0 T 14 -109.5722886 0.508742E-02 0.150E+00 0.02 1.0 T 15 -109.5610201 0.112685E-01 0.154E+00 0.02 1.0 T 16 -109.6367975 -0.757775E-01 0.918E-01 0.02 1.0 T 17 -109.6196686 0.171290E-01 0.129E+00 0.03 1.0 T 18 -109.5338456 0.858230E-01 0.147E+00 0.03 1.0 T 19 -109.7355008 -0.201655E+00 0.703E-01 0.00 1.0 T 20 -109.7517320 -0.162312E-01 0.478E-01 0.00 1.0 T 21 -109.7444148 0.731725E-02 0.556E-01 0.01 1.0 T 22 -109.6587814 0.856333E-01 0.103E+00 0.02 1.0 T 23 -109.7265993 -0.678179E-01 0.636E-01 0.01 1.0 T 24 -109.7191728 0.742655E-02 0.681E-01 0.01 1.0 T 25 -109.7584789 -0.393061E-01 0.388E-01 0.00 1.0 T 26 -109.7209804 0.374984E-01 0.692E-01 0.02 1.0 T 27 -109.7368314 -0.158510E-01 0.598E-01 0.01 1.0 T 28 -109.7623928 -0.255614E-01 0.346E-01 0.01 1.0 T 29 -109.7528151 0.957771E-02 0.358E-01 0.01 1.0 T 30 -109.7655853 -0.127702E-01 0.230E-01 0.01 1.0 T 31 -109.7569876 0.859771E-02 0.339E-01 0.01 1.0 T 32 -109.7565546 0.432997E-03 0.300E-01 0.01 1.0 T 33 -109.7656331 -0.907852E-02 0.272E-01 0.00 1.0 T 34 -109.7653878 0.245266E-03 0.265E-01 0.00 1.0 T 35 -109.7715482 -0.616031E-02 0.100E-01 0.00 1.0 T 36 -109.7722118 -0.663674E-03 0.521E-02 0.00 1.0 T 37 -109.7722844 -0.725872E-04 0.392E-02 0.00 1.0 T 38 -109.7723503 -0.658952E-04 0.294E-02 0.00 1.0 T 39 -109.7723354 0.149060E-04 0.263E-02 0.00 1.0 T 40 -109.7723942 -0.588277E-04 0.185E-02 0.00 1.0 T 41 -109.7724151 -0.208473E-04 0.154E-02 0.00 1.0 T 42 -109.7724297 -0.146506E-04 0.108E-02 0.00 1.3 T 43 -109.7724233 0.644395E-05 0.141E-02 0.00 1.0 T 44 -109.7724179 0.540490E-05 0.163E-02 0.00 1.0 T 45 -109.7724103 0.759031E-05 0.181E-02 0.00 1.0 T 46 -109.7724218 -0.115004E-04 0.143E-02 0.00 1.0 T 47 -109.7724336 -0.118444E-04 0.964E-03 0.00 1.5 T 48 -109.7724356 -0.196886E-05 0.841E-03 0.00 1.7 T 49 -109.7724380 -0.240516E-05 0.684E-03 0.00 2.1 T 50 -109.7724425 -0.446197E-05 0.334E-03 0.00 4.2 T 51 -109.7724436 -0.110412E-05 0.175E-03 0.00 8.1 T 52 -109.7724438 -0.248924E-06 0.109E-03 0.00 12.9 T 53 -109.7724439 -0.383589E-07 0.821E-04 0.00 17.2 T 54 -109.7724439 -0.282435E-08 0.683E-04 0.00 20.7 T SCC iter. ... 0 min, 1.322 sec gradient ... 0 min, 0.128 sec * total energy : -109.7647517 Eh change -0.2907119E-01 Eh gradient norm : 0.0122117 Eh/α predicted -0.1051136E-01 ( -63.84%) displ. norm : 0.8177395 α lambda -0.7916160E-02 maximum displ.: 0.2053293 α in ANC's #53, #86, #74, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -108.8444056 -0.108844E+03 0.326E+00 0.00 0.0 T 2 -64.8722160 0.439722E+02 0.150E+01 0.00 1.0 T 3 -62.7079329 0.216428E+01 0.149E+01 0.07 1.0 T 4 -79.7442848 -0.170364E+02 0.120E+01 0.04 1.0 T 5 -102.5879018 -0.228436E+02 0.856E+00 0.01 1.0 T 6 -104.2614718 -0.167357E+01 0.719E+00 0.00 1.0 T 7 -106.6580035 -0.239653E+01 0.550E+00 0.08 1.0 T 8 -106.3044988 0.353505E+00 0.553E+00 0.03 1.0 T 9 -107.4366897 -0.113219E+01 0.536E+00 0.04 1.0 T 10 -108.0066503 -0.569961E+00 0.429E+00 0.02 1.0 T 11 -108.9113988 -0.904748E+00 0.328E+00 0.02 1.0 T 12 -105.6371443 0.327425E+01 0.564E+00 0.02 1.0 T 13 -108.8734324 -0.323629E+01 0.310E+00 0.03 1.0 T 14 -109.3847187 -0.511286E+00 0.250E+00 0.02 1.0 T 15 -109.3213694 0.633493E-01 0.183E+00 0.02 1.0 T 16 -109.5513292 -0.229960E+00 0.148E+00 0.01 1.0 T 17 -109.6130906 -0.617613E-01 0.127E+00 0.01 1.0 T 18 -109.5830315 0.300590E-01 0.136E+00 0.00 1.0 T 19 -109.6505914 -0.675599E-01 0.121E+00 0.01 1.0 T 20 -109.6911980 -0.406066E-01 0.109E+00 0.01 1.0 T 21 -109.7128133 -0.216153E-01 0.950E-01 0.01 1.0 T 22 -109.7217594 -0.894608E-02 0.873E-01 0.02 1.0 T 23 -109.7556706 -0.339112E-01 0.704E-01 0.01 1.0 T 24 -109.7445268 0.111438E-01 0.707E-01 0.01 1.0 T 25 -109.7490165 -0.448970E-02 0.697E-01 0.02 1.0 T 26 -109.7723557 -0.233392E-01 0.494E-01 0.01 1.0 T 27 -109.7800586 -0.770291E-02 0.449E-01 0.01 1.0 T 28 -109.7219839 0.580747E-01 0.873E-01 0.01 1.0 T 29 -109.7434545 -0.214706E-01 0.737E-01 0.00 1.0 T 30 -109.7845593 -0.411047E-01 0.333E-01 0.00 1.0 T 31 -109.7846778 -0.118587E-03 0.243E-01 0.01 1.0 T 32 -109.7856287 -0.950843E-03 0.246E-01 0.01 1.0 T 33 -109.7875401 -0.191144E-02 0.248E-01 0.00 1.0 T 34 -109.7883395 -0.799350E-03 0.212E-01 0.01 1.0 T 35 -109.7887190 -0.379516E-03 0.203E-01 0.01 1.0 T 36 -109.7889704 -0.251419E-03 0.205E-01 0.00 1.0 T 37 -109.7915414 -0.257100E-02 0.140E-01 0.00 1.0 T 38 -109.7916069 -0.655030E-04 0.136E-01 0.00 1.0 T 39 -109.7901408 0.146616E-02 0.181E-01 0.00 1.0 T 40 -109.7922226 -0.208183E-02 0.105E-01 0.00 1.0 T 41 -109.7919523 0.270274E-03 0.113E-01 0.00 1.0 T 42 -109.7922831 -0.330812E-03 0.965E-02 0.00 1.0 T 43 -109.7923323 -0.491979E-04 0.911E-02 0.00 1.0 T 44 -109.7924571 -0.124744E-03 0.834E-02 0.00 1.0 T 45 -109.7920447 0.412347E-03 0.100E-01 0.00 1.0 T 46 -109.7922913 -0.246570E-03 0.871E-02 0.00 1.0 T 47 -109.7924503 -0.158986E-03 0.794E-02 0.00 1.0 T 48 -109.7926688 -0.218493E-03 0.654E-02 0.00 1.0 T 49 -109.7929638 -0.295072E-03 0.410E-02 0.00 1.0 T 50 -109.7930772 -0.113380E-03 0.250E-02 0.00 1.0 T 51 -109.7931129 -0.356829E-04 0.170E-02 0.00 1.0 T 52 -109.7931180 -0.504869E-05 0.161E-02 0.00 1.0 T 53 -109.7931242 -0.619342E-05 0.133E-02 0.00 1.1 T 54 -109.7931387 -0.145061E-04 0.622E-03 0.00 2.3 T 55 -109.7931412 -0.253303E-05 0.365E-03 0.00 3.9 T 56 -109.7931412 -0.601393E-07 0.307E-03 0.00 4.6 T 57 -109.7931418 -0.574624E-06 0.183E-03 0.00 7.7 T 58 -109.7931411 0.679415E-06 0.301E-03 0.00 4.7 T 59 -109.7931415 -0.316306E-06 0.225E-03 0.00 6.3 T 60 -109.7931417 -0.227936E-06 0.188E-03 0.00 7.5 T 61 -109.7931420 -0.295594E-06 0.119E-03 0.00 11.9 T 62 -109.7931420 -0.200643E-07 0.118E-03 0.00 12.0 T 63 -109.7931421 -0.114500E-06 0.491E-04 0.00 28.8 T 64 -109.7931421 -0.209280E-07 0.216E-04 0.00 65.4 T SCC iter. ... 0 min, 1.580 sec gradient ... 0 min, 0.130 sec * total energy : -109.7847621 Eh change -0.2001034E-01 Eh gradient norm : 0.0135723 Eh/α predicted -0.6605039E-02 ( -66.99%) displ. norm : 0.9466427 α lambda -0.1010819E-01 maximum displ.: 0.2909165 α in ANC's #62, #53, #86, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -108.1084624 -0.108108E+03 0.418E+00 0.02 0.0 T 2 -31.0597362 0.770487E+02 0.185E+01 0.01 1.0 T 3 -79.0386721 -0.479789E+02 0.131E+01 0.04 1.0 T 4 -61.9557938 0.170829E+02 0.138E+01 0.01 1.0 T 5 -102.9619161 -0.410061E+02 0.873E+00 0.02 1.0 T 6 -104.0705754 -0.110866E+01 0.716E+00 0.05 1.0 T 7 -105.7848130 -0.171424E+01 0.693E+00 0.11 1.0 T 8 -106.2511250 -0.466312E+00 0.650E+00 0.06 1.0 T 9 -106.1311102 0.120015E+00 0.585E+00 0.02 1.0 T 10 -107.3973699 -0.126626E+01 0.492E+00 0.04 1.0 T 11 -108.0562973 -0.658927E+00 0.411E+00 0.02 1.0 T 12 -106.3747683 0.168153E+01 0.465E+00 0.01 1.0 T 13 -107.2968738 -0.922106E+00 0.468E+00 0.04 1.0 T 14 -107.3288829 -0.320090E-01 0.459E+00 0.02 1.0 T 15 -108.2427007 -0.913818E+00 0.311E+00 0.01 1.0 T 16 -109.0770349 -0.834334E+00 0.239E+00 0.04 1.0 T 17 -109.4654073 -0.388372E+00 0.189E+00 0.03 1.0 T 18 -109.3072121 0.158195E+00 0.216E+00 0.03 1.0 T 19 -109.4650689 -0.157857E+00 0.191E+00 0.02 1.0 T 20 -109.5180837 -0.530148E-01 0.164E+00 0.03 1.0 T 21 -109.7292838 -0.211200E+00 0.111E+00 0.02 1.0 T 22 -109.7400419 -0.107581E-01 0.964E-01 0.02 1.0 T 23 -109.6282284 0.111813E+00 0.144E+00 0.01 1.0 T 24 -109.6657205 -0.374921E-01 0.126E+00 0.01 1.0 T 25 -109.4456473 0.220073E+00 0.187E+00 0.01 1.0 T 26 -109.6229104 -0.177263E+00 0.125E+00 0.01 1.0 T 27 -109.7704239 -0.147514E+00 0.649E-01 0.02 1.0 T 28 -109.3713035 0.399120E+00 0.198E+00 0.02 1.0 T 29 -109.7123245 -0.341021E+00 0.100E+00 0.02 1.0 T 30 -109.7891663 -0.768418E-01 0.678E-01 0.01 1.0 T 31 -109.8220150 -0.328487E-01 0.290E-01 0.01 1.0 T 32 -109.8233444 -0.132938E-02 0.286E-01 0.01 1.0 T 33 -109.8149822 0.836215E-02 0.328E-01 0.01 1.0 T 34 -109.8101774 0.480487E-02 0.371E-01 0.01 1.0 T 35 -109.8234886 -0.133113E-01 0.203E-01 0.01 1.0 T 36 -109.8206235 0.286508E-02 0.267E-01 0.01 1.0 T 37 -109.8286360 -0.801244E-02 0.138E-01 0.01 1.0 T 38 -109.8293154 -0.679390E-03 0.128E-01 0.01 1.0 T 39 -109.8299515 -0.636126E-03 0.116E-01 0.01 1.0 T 40 -109.8282585 0.169299E-02 0.187E-01 0.01 1.0 T 41 -109.8285526 -0.294151E-03 0.174E-01 0.01 1.0 T 42 -109.8290956 -0.542942E-03 0.153E-01 0.01 1.0 T 43 -109.8288589 0.236738E-03 0.158E-01 0.01 1.0 T 44 -109.8300386 -0.117974E-02 0.946E-02 0.01 1.0 T 45 -109.8300618 -0.232554E-04 0.871E-02 0.01 1.0 T 46 -109.8301568 -0.949082E-04 0.727E-02 0.01 1.0 T 47 -109.8300381 0.118667E-03 0.906E-02 0.01 1.0 T 48 -109.8303143 -0.276211E-03 0.691E-02 0.01 1.0 T 49 -109.8303816 -0.672607E-04 0.630E-02 0.01 1.0 T 50 -109.8305713 -0.189720E-03 0.402E-02 0.01 1.0 T 51 -109.8304967 0.746173E-04 0.511E-02 0.01 1.0 T 52 -109.8306650 -0.168353E-03 0.237E-02 0.01 1.0 T 53 -109.8306852 -0.201364E-04 0.186E-02 0.01 1.0 T 54 -109.8306411 0.440723E-04 0.234E-02 0.01 1.0 T 55 -109.8306948 -0.537690E-04 0.137E-02 0.01 1.0 T 56 -109.8307002 -0.535668E-05 0.123E-02 0.01 1.1 T 57 -109.8306988 0.143102E-05 0.130E-02 0.01 1.1 T 58 -109.8305985 0.100320E-03 0.326E-02 0.01 1.0 T 59 -109.8306513 -0.528867E-04 0.254E-02 0.01 1.0 T 60 -109.8307137 -0.624044E-04 0.798E-03 0.01 1.8 T 61 -109.8307077 0.599685E-05 0.108E-02 0.01 1.3 T 62 -109.8307147 -0.697842E-05 0.722E-03 0.01 2.0 T 63 -109.8307173 -0.253080E-05 0.527E-03 0.01 2.7 T 64 -109.8307199 -0.260792E-05 0.125E-03 0.01 11.3 T 65 -109.8307198 0.873121E-07 0.157E-03 0.01 9.0 T 66 -109.8307196 0.181206E-06 0.216E-03 0.01 6.5 T 67 -109.8307198 -0.198340E-06 0.125E-03 0.01 11.3 T 68 -109.8307199 -0.129256E-06 0.703E-04 0.01 20.1 T 69 -109.8307200 -0.400007E-07 0.286E-04 0.01 49.4 T SCC iter. ... 0 min, 2.148 sec gradient ... 0 min, 0.128 sec * total energy : -109.8217607 Eh change -0.3699859E-01 Eh gradient norm : 0.0123207 Eh/α predicted -0.9583230E-02 ( -74.10%) displ. norm : 0.8576657 α lambda -0.8345769E-02 maximum displ.: 0.2905824 α in ANC's #53, #62, #86, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -107.7389857 -0.107739E+03 0.446E+00 0.02 0.0 T 2 18.1479870 0.125887E+03 0.204E+01 0.05 1.0 T 3 -64.5808895 -0.827289E+02 0.158E+01 0.04 1.0 T 4 -72.0277769 -0.744689E+01 0.134E+01 0.15 1.0 T 5 -90.3452359 -0.183175E+02 0.113E+01 0.09 1.0 T 6 -103.2076725 -0.128624E+02 0.772E+00 0.03 1.0 T 7 -101.8487239 0.135895E+01 0.785E+00 0.06 1.0 T 8 -104.1142391 -0.226552E+01 0.722E+00 0.01 1.0 T 9 -102.6388220 0.147542E+01 0.715E+00 0.03 1.0 T 10 -106.4655267 -0.382670E+01 0.612E+00 0.03 1.0 T 11 -105.2610127 0.120451E+01 0.586E+00 0.01 1.0 T 12 -106.8774370 -0.161642E+01 0.482E+00 0.01 1.0 T 13 -105.0875328 0.178990E+01 0.671E+00 0.08 1.0 T 14 -108.8083932 -0.372086E+01 0.320E+00 0.03 1.0 T 15 -108.6840266 0.124367E+00 0.312E+00 0.01 1.0 T 16 -108.6877041 -0.367752E-02 0.319E+00 0.04 1.0 T 17 -109.0510835 -0.363379E+00 0.248E+00 0.02 1.0 T 18 -109.6407114 -0.589628E+00 0.152E+00 0.01 1.0 T 19 -108.8916507 0.749061E+00 0.316E+00 0.04 1.0 T 20 -109.3958138 -0.504163E+00 0.217E+00 0.04 1.0 T 21 -109.1569153 0.238899E+00 0.266E+00 0.02 1.0 T 22 -109.8016068 -0.644691E+00 0.793E-01 0.01 1.0 T 23 -109.7569446 0.446622E-01 0.121E+00 0.02 1.0 T 24 -109.8166416 -0.596970E-01 0.835E-01 0.01 1.0 T 25 -109.7577599 0.588816E-01 0.109E+00 0.01 1.0 T 26 -109.6689431 0.888168E-01 0.135E+00 0.01 1.0 T 27 -109.6185240 0.504191E-01 0.156E+00 0.01 1.0 T 28 -109.7290193 -0.110495E+00 0.123E+00 0.00 1.0 T 29 -109.8376071 -0.108588E+00 0.740E-01 0.01 1.0 T 30 -109.8720619 -0.344548E-01 0.399E-01 0.01 1.0 T 31 -109.8147839 0.572780E-01 0.858E-01 0.01 1.0 T 32 -109.8269970 -0.122132E-01 0.797E-01 0.01 1.0 T 33 -109.8254166 0.158043E-02 0.814E-01 0.01 1.0 T 34 -109.8713147 -0.458982E-01 0.403E-01 0.01 1.0 T 35 -109.8586996 0.126151E-01 0.531E-01 0.01 1.0 T 36 -109.8273425 0.313571E-01 0.752E-01 0.01 1.0 T 37 -109.8743379 -0.469954E-01 0.346E-01 0.01 1.0 T 38 -109.8821802 -0.784235E-02 0.210E-01 0.01 1.0 T 39 -109.8762213 0.595891E-02 0.319E-01 0.01 1.0 T 40 -109.8784038 -0.218247E-02 0.277E-01 0.01 1.0 T 41 -109.8839443 -0.554049E-02 0.139E-01 0.01 1.0 T 42 -109.8856347 -0.169039E-02 0.576E-02 0.01 1.0 T 43 -109.8858387 -0.204033E-03 0.480E-02 0.01 1.0 T 44 -109.8857042 0.134506E-03 0.543E-02 0.01 1.0 T 45 -109.8858173 -0.113135E-03 0.431E-02 0.01 1.0 T 46 -109.8859768 -0.159450E-03 0.259E-02 0.01 1.0 T 47 -109.8859809 -0.407110E-05 0.269E-02 0.01 1.0 T 48 -109.8859554 0.254147E-04 0.328E-02 0.01 1.0 T 49 -109.8857718 0.183598E-03 0.550E-02 0.01 1.0 T 50 -109.8859280 -0.156157E-03 0.326E-02 0.01 1.0 T 51 -109.8858746 0.533867E-04 0.388E-02 0.01 1.0 T 52 -109.8859691 -0.944434E-04 0.249E-02 0.01 1.0 T 53 -109.8859960 -0.269410E-04 0.172E-02 0.01 1.0 T 54 -109.8860158 -0.197805E-04 0.782E-03 0.01 1.8 T 55 -109.8860173 -0.154576E-05 0.716E-03 0.01 2.0 T 56 -109.8860172 0.100709E-06 0.702E-03 0.01 2.0 T 57 -109.8859932 0.239943E-04 0.167E-02 0.01 1.0 T 58 -109.8859990 -0.575691E-05 0.146E-02 0.01 1.0 T 59 -109.8860072 -0.817435E-05 0.115E-02 0.01 1.2 T 60 -109.8860071 0.949501E-07 0.116E-02 0.01 1.2 T 61 -109.8860103 -0.327689E-05 0.100E-02 0.01 1.4 T 62 -109.8860108 -0.444327E-06 0.974E-03 0.01 1.5 T 63 -109.8860183 -0.752975E-05 0.467E-03 0.01 3.0 T 64 -109.8860196 -0.131823E-05 0.306E-03 0.01 4.6 T 65 -109.8860204 -0.785085E-06 0.146E-03 0.01 9.7 T 66 -109.8860203 0.136614E-06 0.181E-03 0.01 7.8 T 67 -109.8860206 -0.308410E-06 0.664E-04 0.01 21.3 T 68 -109.8860206 -0.209871E-07 0.448E-04 0.01 31.5 T SCC iter. ... 0 min, 1.665 sec gradient ... 0 min, 0.128 sec * total energy : -109.8758239 Eh change -0.5406327E-01 Eh gradient norm : 0.0130220 Eh/α predicted -0.7242421E-02 ( -86.60%) displ. norm : 0.7333396 α lambda -0.6549464E-02 maximum displ.: 0.3176811 α in ANC's #53, #47, #62, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -107.6214229 -0.107621E+03 0.462E+00 0.03 0.0 T 2 4.5908799 0.112212E+03 0.199E+01 0.15 1.0 T 3 -36.3286333 -0.409195E+02 0.182E+01 0.02 1.0 T 4 -77.8892698 -0.415606E+02 0.132E+01 0.04 1.0 T 5 -101.6889186 -0.237996E+02 0.896E+00 0.06 1.0 T 6 -96.5459628 0.514296E+01 0.936E+00 0.04 1.0 T 7 -103.1701324 -0.662417E+01 0.757E+00 0.00 1.0 T 8 -103.7224692 -0.552337E+00 0.690E+00 0.01 1.0 T 9 -105.9185858 -0.219612E+01 0.631E+00 0.03 1.0 T 10 -107.5126386 -0.159405E+01 0.510E+00 0.01 1.0 T 11 -105.3477070 0.216493E+01 0.602E+00 0.03 1.0 T 12 -108.2452160 -0.289751E+01 0.419E+00 0.03 1.0 T 13 -108.2546151 -0.939901E-02 0.447E+00 0.05 1.0 T 14 -108.5150683 -0.260453E+00 0.356E+00 0.04 1.0 T 15 -108.3445193 0.170549E+00 0.380E+00 0.05 1.0 T 16 -109.1194587 -0.774939E+00 0.280E+00 0.03 1.0 T 17 -108.8118648 0.307594E+00 0.321E+00 0.05 1.0 T 18 -109.3646223 -0.552757E+00 0.245E+00 0.01 1.0 T 19 -109.8120375 -0.447415E+00 0.110E+00 0.01 1.0 T 20 -109.7247206 0.873169E-01 0.140E+00 0.01 1.0 T 21 -109.7921486 -0.674279E-01 0.110E+00 0.01 1.0 T 22 -109.7730090 0.191396E-01 0.126E+00 0.01 1.0 T 23 -109.8306597 -0.576507E-01 0.108E+00 0.01 1.0 T 24 -109.3501028 0.480557E+00 0.233E+00 0.03 1.0 T 25 -109.8155281 -0.465425E+00 0.109E+00 0.01 1.0 T 26 -109.7047544 0.110774E+00 0.138E+00 0.02 1.0 T 27 -109.8712315 -0.166477E+00 0.799E-01 0.01 1.0 T 28 -109.7486067 0.122625E+00 0.138E+00 0.01 1.0 T 29 -109.8704314 -0.121825E+00 0.756E-01 0.01 1.0 T 30 -109.8945186 -0.240871E-01 0.650E-01 0.01 1.0 T 31 -109.9069165 -0.123979E-01 0.523E-01 0.00 1.0 T 32 -109.9227260 -0.158095E-01 0.237E-01 0.01 1.0 T 33 -109.8928086 0.299174E-01 0.583E-01 0.01 1.0 T 34 -109.8952505 -0.244188E-02 0.553E-01 0.01 1.0 T 35 -109.8752397 0.200108E-01 0.710E-01 0.01 1.0 T 36 -109.9241954 -0.489558E-01 0.149E-01 0.00 1.0 T 37 -109.9223358 0.185967E-02 0.190E-01 0.00 1.0 T 38 -109.9231165 -0.780682E-03 0.208E-01 0.01 1.0 T 39 -109.9160622 0.705429E-02 0.329E-01 0.01 1.0 T 40 -109.9218875 -0.582533E-02 0.215E-01 0.01 1.0 T 41 -109.9263827 -0.449518E-02 0.334E-02 0.01 1.0 T 42 -109.9249094 0.147329E-02 0.126E-01 0.01 1.0 T 43 -109.9217362 0.317316E-02 0.218E-01 0.01 1.0 T 44 -109.9254914 -0.375513E-02 0.103E-01 0.01 1.0 T 45 -109.9255981 -0.106715E-03 0.970E-02 0.01 1.0 T 46 -109.9257380 -0.139928E-03 0.877E-02 0.01 1.0 T 47 -109.9262825 -0.544505E-03 0.475E-02 0.01 1.0 T 48 -109.9263808 -0.982589E-04 0.316E-02 0.01 1.0 T 49 -109.9264163 -0.355631E-04 0.260E-02 0.01 1.0 T 50 -109.9264433 -0.269619E-04 0.184E-02 0.01 1.0 T 51 -109.9264132 0.301247E-04 0.235E-02 0.01 1.0 T 52 -109.9263343 0.788977E-04 0.360E-02 0.01 1.0 T 53 -109.9264174 -0.830884E-04 0.229E-02 0.01 1.0 T 54 -109.9264679 -0.505779E-04 0.473E-03 0.01 3.0 T 55 -109.9264666 0.136839E-05 0.573E-03 0.01 2.5 T 56 -109.9264643 0.222789E-05 0.738E-03 0.01 1.9 T 57 -109.9264641 0.238031E-06 0.740E-03 0.01 1.9 T 58 -109.9264669 -0.281398E-05 0.520E-03 0.01 2.7 T 59 -109.9264678 -0.899381E-06 0.408E-03 0.01 3.5 T 60 -109.9264687 -0.903679E-06 0.291E-03 0.01 4.9 T 61 -109.9264691 -0.357984E-06 0.240E-03 0.01 5.9 T 62 -109.9264696 -0.510621E-06 0.411E-04 0.01 34.4 T 63 -109.9264696 0.394022E-07 0.698E-04 0.01 20.3 T SCC iter. ... 0 min, 1.561 sec gradient ... 0 min, 0.132 sec * total energy : -109.9155807 Eh change -0.3975674E-01 Eh gradient norm : 0.0137299 Eh/α predicted -0.5035865E-02 ( -87.33%) displ. norm : 0.7687857 α lambda -0.7364597E-02 maximum displ.: 0.3421238 α in ANC's #53, #47, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -108.2419342 -0.108242E+03 0.407E+00 0.01 0.0 T 2 -11.7922462 0.964497E+02 0.192E+01 0.24 1.0 T 3 -34.8068289 -0.230146E+02 0.187E+01 0.05 1.0 T 4 -89.3109925 -0.545042E+02 0.109E+01 0.12 1.0 T 5 -100.0018998 -0.106909E+02 0.893E+00 0.08 1.0 T 6 -104.3320329 -0.433013E+01 0.724E+00 0.01 1.0 T 7 -107.0663498 -0.273432E+01 0.560E+00 0.04 1.0 T 8 -105.2763323 0.179002E+01 0.659E+00 0.03 1.0 T 9 -106.9670557 -0.169072E+01 0.520E+00 0.03 1.0 T 10 -108.1763275 -0.120927E+01 0.456E+00 0.04 1.0 T 11 -107.2620550 0.914273E+00 0.502E+00 0.06 1.0 T 12 -105.7836707 0.147838E+01 0.560E+00 0.01 1.0 T 13 -108.4918765 -0.270821E+01 0.418E+00 0.05 1.0 T 14 -108.0354919 0.456385E+00 0.435E+00 0.04 1.0 T 15 -108.9192853 -0.883793E+00 0.338E+00 0.01 1.0 T 16 -108.9836853 -0.643999E-01 0.315E+00 0.03 1.0 T 17 -109.6560217 -0.672336E+00 0.160E+00 0.01 1.0 T 18 -109.7451341 -0.891124E-01 0.137E+00 0.01 1.0 T 19 -109.6534944 0.916397E-01 0.156E+00 0.01 1.0 T 20 -109.7929800 -0.139486E+00 0.109E+00 0.01 1.0 T 21 -109.7160820 0.768980E-01 0.152E+00 0.03 1.0 T 22 -109.8011176 -0.850356E-01 0.112E+00 0.01 1.0 T 23 -109.7921793 0.893832E-02 0.115E+00 0.02 1.0 T 24 -109.7752408 0.169385E-01 0.120E+00 0.01 1.0 T 25 -109.8416292 -0.663883E-01 0.895E-01 0.01 1.0 T 26 -109.8161722 0.254570E-01 0.939E-01 0.00 1.0 T 27 -109.8396363 -0.234641E-01 0.869E-01 0.00 1.0 T 28 -109.8897343 -0.500980E-01 0.604E-01 0.00 1.0 T 29 -109.8558889 0.338454E-01 0.798E-01 0.01 1.0 T 30 -109.9122950 -0.564062E-01 0.313E-01 0.01 1.0 T 31 -109.9130010 -0.705920E-03 0.293E-01 0.01 1.0 T 32 -109.9142978 -0.129684E-02 0.265E-01 0.01 1.0 T 33 -109.9137933 0.504537E-03 0.268E-01 0.00 1.0 T 34 -109.9100795 0.371374E-02 0.320E-01 0.00 1.0 T 35 -109.9125144 -0.243492E-02 0.285E-01 0.00 1.0 T 36 -109.9179085 -0.539411E-02 0.170E-01 0.00 1.0 T 37 -109.9159547 0.195381E-02 0.222E-01 0.00 1.0 T 38 -109.9148278 0.112691E-02 0.244E-01 0.00 1.0 T 39 -109.9171243 -0.229643E-02 0.182E-01 0.00 1.0 T 40 -109.9196346 -0.251039E-02 0.926E-02 0.00 1.0 T 41 -109.9200122 -0.377524E-03 0.658E-02 0.00 1.0 T 42 -109.9199927 0.194724E-04 0.664E-02 0.00 1.0 T 43 -109.9198274 0.165278E-03 0.756E-02 0.00 1.0 T 44 -109.9189354 0.891985E-03 0.118E-01 0.00 1.0 T 45 -109.9198745 -0.939022E-03 0.712E-02 0.00 1.0 T 46 -109.9202759 -0.401435E-03 0.335E-02 0.00 1.0 T 47 -109.9203518 -0.759287E-04 0.197E-02 0.00 1.0 T 48 -109.9203459 0.596654E-05 0.198E-02 0.00 1.0 T 49 -109.9202276 0.118259E-03 0.381E-02 0.00 1.0 T 50 -109.9203735 -0.145874E-03 0.940E-03 0.00 1.5 T 51 -109.9203722 0.128969E-05 0.117E-02 0.00 1.2 T 52 -109.9203811 -0.888411E-05 0.505E-03 0.00 2.8 T 53 -109.9203778 0.324681E-05 0.755E-03 0.00 1.9 T 54 -109.9203797 -0.191772E-05 0.629E-03 0.00 2.2 T 55 -109.9203772 0.258014E-05 0.809E-03 0.00 1.7 T 56 -109.9203827 -0.551751E-05 0.295E-03 0.00 4.8 T 57 -109.9203830 -0.347714E-06 0.185E-03 0.00 7.6 T 58 -109.9203832 -0.186177E-06 0.134E-03 0.00 10.6 T 59 -109.9203830 0.207900E-06 0.193E-03 0.00 7.3 T 60 -109.9203829 0.589387E-07 0.206E-03 0.00 6.9 T 61 -109.9203833 -0.356503E-06 0.725E-04 0.00 19.5 T 62 -109.9203826 0.693085E-06 0.269E-03 0.00 5.3 T 63 -109.9203832 -0.639933E-06 0.986E-04 0.00 14.3 T SCC iter. ... 0 min, 1.541 sec gradient ... 0 min, 0.129 sec * total energy : -109.9096683 Eh change 0.5912374E-02 Eh gradient norm : 0.0117089 Eh/α predicted -0.5858653E-02 (-199.09%) displ. norm : 0.8988275 α lambda -0.8973180E-02 maximum displ.: 0.4202670 α in ANC's #53, #43, #47, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -107.9643283 -0.107964E+03 0.431E+00 0.03 0.0 T 2 2.5160871 0.110480E+03 0.199E+01 0.06 1.0 T 3 -54.2851175 -0.568012E+02 0.172E+01 0.04 1.0 T 4 -72.9627687 -0.186777E+02 0.131E+01 0.19 1.0 T 5 -92.7032407 -0.197405E+02 0.110E+01 0.12 1.0 T 6 -101.7658705 -0.906263E+01 0.826E+00 0.08 1.0 T 7 -104.0206592 -0.225479E+01 0.691E+00 0.01 1.0 T 8 -106.0282764 -0.200762E+01 0.625E+00 0.03 1.0 T 9 -105.5499288 0.478348E+00 0.633E+00 0.02 1.0 T 10 -107.5263765 -0.197645E+01 0.499E+00 0.03 1.0 T 11 -105.9234248 0.160295E+01 0.597E+00 0.02 1.0 T 12 -108.0615753 -0.213815E+01 0.438E+00 0.03 1.0 T 13 -109.0707487 -0.100917E+01 0.295E+00 0.01 1.0 T 14 -107.3514317 0.171932E+01 0.503E+00 0.05 1.0 T 15 -109.4534378 -0.210201E+01 0.223E+00 0.00 1.0 T 16 -108.7801069 0.673331E+00 0.361E+00 0.05 1.0 T 17 -109.3610295 -0.580923E+00 0.259E+00 0.02 1.0 T 18 -109.6586543 -0.297625E+00 0.161E+00 0.01 1.0 T 19 -109.5375526 0.121102E+00 0.200E+00 0.00 1.0 T 20 -109.7455168 -0.207964E+00 0.144E+00 0.01 1.0 T 21 -109.6836699 0.618468E-01 0.156E+00 0.00 1.0 T 22 -109.8171480 -0.133478E+00 0.107E+00 0.00 1.0 T 23 -109.6075358 0.209612E+00 0.159E+00 0.04 1.0 T 24 -109.8250327 -0.217497E+00 0.103E+00 0.00 1.0 T 25 -109.8557748 -0.307421E-01 0.870E-01 0.00 1.0 T 26 -109.8845176 -0.287428E-01 0.631E-01 0.01 1.0 T 27 -109.7746491 0.109868E+00 0.112E+00 0.01 1.0 T 28 -109.8951104 -0.120461E+00 0.614E-01 0.00 1.0 T 29 -109.8969974 -0.188706E-02 0.522E-01 0.01 1.0 T 30 -109.8643934 0.326041E-01 0.701E-01 0.00 1.0 T 31 -109.8967451 -0.323517E-01 0.501E-01 0.00 1.0 T 32 -109.8691534 0.275916E-01 0.673E-01 0.00 1.0 T 33 -109.8992946 -0.301412E-01 0.469E-01 0.00 1.0 T 34 -109.9089106 -0.961602E-02 0.389E-01 0.01 1.0 T 35 -109.9155332 -0.662255E-02 0.310E-01 0.01 1.0 T 36 -109.9180596 -0.252642E-02 0.266E-01 0.01 1.0 T 37 -109.9126616 0.539796E-02 0.341E-01 0.01 1.0 T 38 -109.9201750 -0.751336E-02 0.227E-01 0.01 1.0 T 39 -109.9239766 -0.380156E-02 0.144E-01 0.00 1.0 T 40 -109.9252263 -0.124968E-02 0.873E-02 0.00 1.0 T 41 -109.9248000 0.426292E-03 0.114E-01 0.00 1.0 T 42 -109.9237539 0.104602E-02 0.137E-01 0.01 1.0 T 43 -109.9228262 0.927699E-03 0.164E-01 0.01 1.0 T 44 -109.9239095 -0.108325E-02 0.129E-01 0.01 1.0 T 45 -109.9246651 -0.755602E-03 0.975E-02 0.01 1.0 T 46 -109.9256306 -0.965474E-03 0.353E-02 0.01 1.0 T 47 -109.9255676 0.629842E-04 0.406E-02 0.01 1.0 T 48 -109.9256524 -0.848556E-04 0.321E-02 0.00 1.0 T 49 -109.9256699 -0.174933E-04 0.283E-02 0.00 1.0 T 50 -109.9257251 -0.551378E-04 0.192E-02 0.00 1.0 T 51 -109.9257490 -0.239032E-04 0.113E-02 0.00 1.3 T 52 -109.9257519 -0.288981E-05 0.983E-03 0.00 1.4 T 53 -109.9257546 -0.269632E-05 0.779E-03 0.00 1.8 T 54 -109.9257477 0.685909E-05 0.106E-02 0.00 1.3 T 55 -109.9257527 -0.500076E-05 0.850E-03 0.00 1.7 T 56 -109.9257456 0.707439E-05 0.116E-02 0.00 1.2 T 57 -109.9257530 -0.737368E-05 0.807E-03 0.00 1.8 T 58 -109.9257594 -0.638065E-05 0.253E-03 0.00 5.6 T 59 -109.9257562 0.313261E-05 0.580E-03 0.00 2.4 T 60 -109.9257563 -0.925609E-07 0.569E-03 0.00 2.5 T 61 -109.9257541 0.226233E-05 0.719E-03 0.00 2.0 T 62 -109.9257594 -0.532570E-05 0.226E-03 0.00 6.3 T 63 -109.9257598 -0.426444E-06 0.122E-03 0.00 11.6 T 64 -109.9257599 -0.867465E-07 0.699E-04 0.00 20.2 T 65 -109.9257596 0.351656E-06 0.188E-03 0.00 7.5 T 66 -109.9257597 -0.165500E-06 0.145E-03 0.00 9.7 T 67 -109.9257598 -0.906472E-07 0.114E-03 0.00 12.4 T 68 -109.9257599 -0.467090E-07 0.926E-04 0.00 15.3 T SCC iter. ... 0 min, 1.686 sec gradient ... 0 min, 0.127 sec * total energy : -109.9148430 Eh change -0.5174715E-02 Eh gradient norm : 0.0095795 Eh/α predicted -0.8111289E-02 ( 56.75%) displ. norm : 0.6802950 α lambda -0.4325291E-02 maximum displ.: 0.2738606 α in ANC's #53, #47, #42, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -108.9629279 -0.108963E+03 0.294E+00 0.00 0.0 T 2 -3.0324908 0.105930E+03 0.190E+01 0.05 1.0 T 3 -73.3540463 -0.703216E+02 0.146E+01 0.04 1.0 T 4 -86.0400235 -0.126860E+02 0.110E+01 0.05 1.0 T 5 -102.5816412 -0.165416E+02 0.786E+00 0.02 1.0 T 6 -102.7945203 -0.212879E+00 0.689E+00 0.02 1.0 T 7 -103.8368491 -0.104233E+01 0.681E+00 0.01 1.0 T 8 -102.2006854 0.163616E+01 0.780E+00 0.02 1.0 T 9 -104.7162684 -0.251558E+01 0.616E+00 0.05 1.0 T 10 -106.9124618 -0.219619E+01 0.479E+00 0.04 1.0 T 11 -104.8953135 0.201715E+01 0.628E+00 0.01 1.0 T 12 -107.5262006 -0.263089E+01 0.471E+00 0.01 1.0 T 13 -108.5263522 -0.100015E+01 0.412E+00 0.03 1.0 T 14 -109.1507388 -0.624387E+00 0.255E+00 0.01 1.0 T 15 -109.2693665 -0.118628E+00 0.230E+00 0.01 1.0 T 16 -108.6089318 0.660435E+00 0.379E+00 0.01 1.0 T 17 -109.0065029 -0.397571E+00 0.290E+00 0.01 1.0 T 18 -109.5654188 -0.558916E+00 0.187E+00 0.01 1.0 T 19 -109.6566989 -0.912801E-01 0.147E+00 0.02 1.0 T 20 -109.8079197 -0.151221E+00 0.118E+00 0.01 1.0 T 21 -109.7797302 0.281896E-01 0.126E+00 0.00 1.0 T 22 -109.8914217 -0.111692E+00 0.749E-01 0.01 1.0 T 23 -109.7940010 0.974208E-01 0.111E+00 0.00 1.0 T 24 -109.5702313 0.223770E+00 0.187E+00 0.03 1.0 T 25 -109.8662070 -0.295976E+00 0.835E-01 0.00 1.0 T 26 -109.8704175 -0.421051E-02 0.871E-01 0.01 1.0 T 27 -109.8197941 0.506233E-01 0.107E+00 0.01 1.0 T 28 -109.9308628 -0.111069E+00 0.416E-01 0.00 1.0 T 29 -109.9187844 0.120784E-01 0.530E-01 0.00 1.0 T 30 -109.9360685 -0.172841E-01 0.300E-01 0.00 1.0 T 31 -109.9359296 0.138921E-03 0.305E-01 0.00 1.0 T 32 -109.9411862 -0.525659E-02 0.186E-01 0.00 1.0 T 33 -109.9406669 0.519207E-03 0.191E-01 0.00 1.0 T 34 -109.9410866 -0.419633E-03 0.192E-01 0.00 1.0 T 35 -109.9397122 0.137436E-02 0.223E-01 0.00 1.0 T 36 -109.9403961 -0.683844E-03 0.204E-01 0.00 1.0 T 37 -109.9403207 0.753817E-04 0.201E-01 0.00 1.0 T 38 -109.9411137 -0.793018E-03 0.179E-01 0.00 1.0 T 39 -109.9398846 0.122906E-02 0.210E-01 0.00 1.0 T 40 -109.9407081 -0.823415E-03 0.192E-01 0.00 1.0 T 41 -109.9437004 -0.299232E-02 0.890E-02 0.00 1.0 T 42 -109.9439068 -0.206369E-03 0.712E-02 0.00 1.0 T 43 -109.9440370 -0.130285E-03 0.698E-02 0.00 1.0 T 44 -109.9439898 0.472217E-04 0.750E-02 0.00 1.0 T 45 -109.9439826 0.717467E-05 0.692E-02 0.00 1.0 T 46 -109.9385172 0.546543E-02 0.236E-01 0.00 1.0 T 47 -109.9416483 -0.313105E-02 0.166E-01 0.00 1.0 T 48 -109.9417787 -0.130481E-03 0.158E-01 0.00 1.0 T 49 -109.9425295 -0.750720E-03 0.133E-01 0.00 1.0 T 50 -109.9433236 -0.794174E-03 0.102E-01 0.00 1.0 T 51 -109.9438303 -0.506637E-03 0.735E-02 0.00 1.0 T 52 -109.9443826 -0.552307E-03 0.179E-02 0.00 1.0 T 53 -109.9443365 0.460566E-04 0.259E-02 0.00 1.0 T 54 -109.9443930 -0.564518E-04 0.129E-02 0.00 1.1 T 55 -109.9443005 0.924718E-04 0.319E-02 0.00 1.0 T 56 -109.9443373 -0.368000E-04 0.264E-02 0.00 1.0 T 57 -109.9443810 -0.436861E-04 0.169E-02 0.00 1.0 T 58 -109.9444058 -0.248470E-04 0.726E-03 0.00 1.9 T 59 -109.9443988 0.705096E-05 0.108E-02 0.00 1.3 T 60 -109.9444053 -0.647854E-05 0.723E-03 0.00 2.0 T 61 -109.9444078 -0.256261E-05 0.502E-03 0.00 2.8 T 62 -109.9444101 -0.230297E-05 0.137E-03 0.00 10.3 T 63 -109.9444099 0.260312E-06 0.201E-03 0.00 7.0 T 64 -109.9444103 -0.406642E-06 0.810E-04 0.00 17.5 T 65 -109.9444102 0.118305E-06 0.123E-03 0.00 11.5 T 66 -109.9444103 -0.121832E-06 0.698E-04 0.00 20.3 T SCC iter. ... 0 min, 1.652 sec gradient ... 0 min, 0.130 sec * total energy : -109.9295133 Eh change -0.1467030E-01 Eh gradient norm : 0.0275743 Eh/α predicted -0.3163513E-02 ( -78.44%) displ. norm : 0.4577733 α lambda -0.7343634E-02 maximum displ.: 0.1300390 α in ANC's #82, #14, #42, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.3895985 -0.109390E+03 0.222E+00 0.02 0.0 T 2 -31.2743568 0.781152E+02 0.164E+01 0.06 1.0 T 3 -76.9540932 -0.456797E+02 0.148E+01 0.04 1.0 T 4 -95.6613088 -0.187072E+02 0.941E+00 0.10 1.0 T 5 -102.0233548 -0.636205E+01 0.795E+00 0.05 1.0 T 6 -106.5290610 -0.450571E+01 0.589E+00 0.08 1.0 T 7 -107.3271096 -0.798049E+00 0.522E+00 0.02 1.0 T 8 -107.7211226 -0.394013E+00 0.441E+00 0.03 1.0 T 9 -108.9819886 -0.126087E+01 0.317E+00 0.01 1.0 T 10 -108.9102335 0.717551E-01 0.323E+00 0.01 1.0 T 11 -108.4079483 0.502285E+00 0.355E+00 0.01 1.0 T 12 -109.6367047 -0.122876E+01 0.178E+00 0.01 1.0 T 13 -109.5066708 0.130034E+00 0.195E+00 0.02 1.0 T 14 -109.4264833 0.801874E-01 0.217E+00 0.00 1.0 T 15 -109.7914333 -0.364950E+00 0.105E+00 0.01 1.0 T 16 -109.1173078 0.674125E+00 0.263E+00 0.03 1.0 T 17 -109.7473647 -0.630057E+00 0.128E+00 0.02 1.0 T 18 -109.8860047 -0.138640E+00 0.668E-01 0.00 1.0 T 19 -109.8391295 0.468752E-01 0.998E-01 0.01 1.0 T 20 -109.8452628 -0.613331E-02 0.893E-01 0.00 1.0 T 21 -109.9191493 -0.738865E-01 0.303E-01 0.01 1.0 T 22 -109.9182783 0.870949E-03 0.281E-01 0.01 1.0 T 23 -109.8921618 0.261165E-01 0.531E-01 0.00 1.0 T 24 -109.9201978 -0.280360E-01 0.272E-01 0.00 1.0 T 25 -109.8648395 0.553583E-01 0.761E-01 0.00 1.0 T 26 -109.8360002 0.288393E-01 0.903E-01 0.00 1.0 T 27 -109.8693780 -0.333778E-01 0.723E-01 0.00 1.0 T 28 -109.9060992 -0.367213E-01 0.439E-01 0.00 1.0 T 29 -109.9188873 -0.127880E-01 0.264E-01 0.00 1.0 T 30 -109.9234883 -0.460105E-02 0.169E-01 0.00 1.0 T 31 -109.9246475 -0.115921E-02 0.133E-01 0.00 1.0 T 32 -109.9229362 0.171133E-02 0.178E-01 0.00 1.0 T 33 -109.9246625 -0.172630E-02 0.124E-01 0.00 1.0 T 34 -109.9250428 -0.380251E-03 0.102E-01 0.00 1.0 T 35 -109.9253837 -0.340971E-03 0.914E-02 0.00 1.0 T 36 -109.9250312 0.352477E-03 0.103E-01 0.00 1.0 T 37 -109.9255578 -0.526520E-03 0.821E-02 0.00 1.0 T 38 -109.9255078 0.499651E-04 0.774E-02 0.00 1.0 T 39 -109.9260746 -0.566823E-03 0.384E-02 0.00 1.0 T 40 -109.9261785 -0.103882E-03 0.258E-02 0.00 1.0 T 41 -109.9261827 -0.420717E-05 0.227E-02 0.00 1.0 T 42 -109.9262044 -0.217228E-04 0.164E-02 0.00 1.0 T 43 -109.9262168 -0.123966E-04 0.116E-02 0.00 1.2 T 44 -109.9262160 0.836673E-06 0.124E-02 0.00 1.1 T 45 -109.9262175 -0.146619E-05 0.131E-02 0.00 1.1 T 46 -109.9262268 -0.931792E-05 0.907E-03 0.00 1.6 T 47 -109.9262300 -0.319451E-05 0.683E-03 0.00 2.1 T 48 -109.9262321 -0.212908E-05 0.551E-03 0.00 2.6 T 49 -109.9262311 0.974806E-06 0.586E-03 0.00 2.4 T 50 -109.9262343 -0.320183E-05 0.272E-03 0.00 5.2 T 51 -109.9262349 -0.562484E-06 0.119E-03 0.00 11.9 T 52 -109.9262350 -0.716442E-07 0.731E-04 0.00 19.3 T 53 -109.9262349 0.630649E-07 0.110E-03 0.00 12.9 T 54 -109.9262347 0.163006E-06 0.153E-03 0.00 9.3 T 55 -109.9262349 -0.207887E-06 0.736E-04 0.00 19.2 T SCC iter. ... 0 min, 1.787 sec gradient ... 0 min, 0.131 sec * total energy : -109.9148009 Eh change 0.1471238E-01 Eh gradient norm : 0.0087743 Eh/α predicted -0.4441270E-02 (-130.19%) displ. norm : 0.6651380 α lambda -0.4305935E-02 maximum displ.: 0.1872720 α in ANC's #42, #79, #78, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -108.8513531 -0.108851E+03 0.313E+00 0.03 0.0 T 2 -30.9305336 0.779208E+02 0.165E+01 0.07 1.0 T 3 -58.9766427 -0.280461E+02 0.161E+01 0.03 1.0 T 4 -96.0275069 -0.370509E+02 0.102E+01 0.12 1.0 T 5 -100.5106754 -0.448317E+01 0.881E+00 0.06 1.0 T 6 -103.5760612 -0.306539E+01 0.828E+00 0.02 1.0 T 7 -106.4181380 -0.284208E+01 0.643E+00 0.03 1.0 T 8 -107.3378629 -0.919725E+00 0.551E+00 0.04 1.0 T 9 -107.3875350 -0.496721E-01 0.538E+00 0.04 1.0 T 10 -107.5757889 -0.188254E+00 0.485E+00 0.08 1.0 T 11 -107.6461436 -0.703548E-01 0.462E+00 0.03 1.0 T 12 -108.2646810 -0.618537E+00 0.401E+00 0.01 1.0 T 13 -106.6631482 0.160153E+01 0.584E+00 0.02 1.0 T 14 -109.2532998 -0.259015E+01 0.263E+00 0.04 1.0 T 15 -109.7575372 -0.504237E+00 0.146E+00 0.00 1.0 T 16 -109.2809441 0.476593E+00 0.257E+00 0.05 1.0 T 17 -109.4420524 -0.161108E+00 0.198E+00 0.02 1.0 T 18 -109.3615353 0.805171E-01 0.225E+00 0.03 1.0 T 19 -109.0390730 0.322462E+00 0.318E+00 0.02 1.0 T 20 -109.8265626 -0.787490E+00 0.121E+00 0.01 1.0 T 21 -109.8744862 -0.479237E-01 0.893E-01 0.01 1.0 T 22 -109.7476548 0.126831E+00 0.146E+00 0.01 1.0 T 23 -109.9276344 -0.179980E+00 0.610E-01 0.01 1.0 T 24 -109.8990457 0.285887E-01 0.798E-01 0.01 1.0 T 25 -109.8877361 0.113096E-01 0.865E-01 0.01 1.0 T 26 -109.8274198 0.603163E-01 0.113E+00 0.00 1.0 T 27 -109.9304234 -0.103004E+00 0.597E-01 0.01 1.0 T 28 -109.8953897 0.350337E-01 0.822E-01 0.00 1.0 T 29 -109.8667204 0.286694E-01 0.960E-01 0.00 1.0 T 30 -109.9011778 -0.344574E-01 0.749E-01 0.00 1.0 T 31 -109.9329866 -0.318089E-01 0.520E-01 0.00 1.0 T 32 -109.9580968 -0.251101E-01 0.153E-01 0.00 1.0 T 33 -109.9574321 0.664665E-03 0.172E-01 0.00 1.0 T 34 -109.9441816 0.132504E-01 0.403E-01 0.00 1.0 T 35 -109.9445540 -0.372343E-03 0.393E-01 0.00 1.0 T 36 -109.9520436 -0.748960E-02 0.285E-01 0.00 1.0 T 37 -109.9522557 -0.212066E-03 0.280E-01 0.00 1.0 T 38 -109.9522447 0.109611E-04 0.282E-01 0.00 1.0 T 39 -109.9521562 0.885010E-04 0.280E-01 0.00 1.0 T 40 -109.9543505 -0.219430E-02 0.238E-01 0.00 1.0 T 41 -109.9599743 -0.562383E-02 0.707E-02 0.00 1.0 T 42 -109.9603199 -0.345537E-03 0.399E-02 0.00 1.0 T 43 -109.9603585 -0.386512E-04 0.332E-02 0.00 1.0 T 44 -109.9603813 -0.228053E-04 0.296E-02 0.00 1.0 T 45 -109.9600627 0.318612E-03 0.616E-02 0.00 1.0 T 46 -109.9603943 -0.331555E-03 0.261E-02 0.00 1.0 T 47 -109.9603426 0.516980E-04 0.331E-02 0.00 1.0 T 48 -109.9604306 -0.879983E-04 0.157E-02 0.00 1.0 T 49 -109.9604426 -0.120490E-04 0.106E-02 0.00 1.3 T 50 -109.9604306 0.119904E-04 0.146E-02 0.00 1.0 T 51 -109.9603847 0.459467E-04 0.255E-02 0.00 1.0 T 52 -109.9604486 -0.638875E-04 0.800E-03 0.00 1.8 T 53 -109.9604552 -0.660694E-05 0.290E-03 0.00 4.9 T 54 -109.9604541 0.103390E-05 0.402E-03 0.00 3.5 T 55 -109.9604547 -0.538490E-06 0.334E-03 0.00 4.2 T 56 -109.9604555 -0.825756E-06 0.180E-03 0.00 7.8 T 57 -109.9604551 0.403039E-06 0.265E-03 0.00 5.3 T 58 -109.9604547 0.432841E-06 0.298E-03 0.00 4.7 T 59 -109.9604553 -0.618488E-06 0.214E-03 0.00 6.6 T 60 -109.9604546 0.656373E-06 0.317E-03 0.00 4.5 T 61 -109.9604557 -0.104740E-05 0.137E-03 0.00 10.3 T 62 -109.9604553 0.424544E-06 0.224E-03 0.00 6.3 T 63 -109.9604558 -0.526395E-06 0.794E-04 0.00 17.8 T 64 -109.9604558 -0.976719E-08 0.561E-04 0.00 25.2 T SCC iter. ... 0 min, 1.578 sec gradient ... 0 min, 0.130 sec * total energy : -109.9482171 Eh change -0.3341614E-01 Eh gradient norm : 0.0083968 Eh/α predicted -0.3105461E-02 ( -90.71%) displ. norm : 0.8433232 α lambda -0.4758860E-02 maximum displ.: 0.2843879 α in ANC's #42, #25, #79, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -108.6198448 -0.108620E+03 0.369E+00 0.01 0.0 T 2 18.5882765 0.127208E+03 0.205E+01 0.12 1.0 T 3 -59.9747704 -0.785630E+02 0.156E+01 0.00 1.0 T 4 -81.1608313 -0.211861E+02 0.119E+01 0.09 1.0 T 5 -103.6655338 -0.225047E+02 0.859E+00 0.12 1.0 T 6 -104.4391470 -0.773613E+00 0.722E+00 0.03 1.0 T 7 -106.7164132 -0.227727E+01 0.641E+00 0.05 1.0 T 8 -100.4460807 0.627033E+01 0.804E+00 0.04 1.0 T 9 -105.5728371 -0.512676E+01 0.625E+00 0.01 1.0 T 10 -103.8961703 0.167667E+01 0.688E+00 0.01 1.0 T 11 -107.8660087 -0.396984E+01 0.474E+00 0.02 1.0 T 12 -107.4313002 0.434709E+00 0.466E+00 0.01 1.0 T 13 -109.1045907 -0.167329E+01 0.275E+00 0.01 1.0 T 14 -107.9214792 0.118311E+01 0.471E+00 0.06 1.0 T 15 -109.0038019 -0.108232E+01 0.293E+00 0.03 1.0 T 16 -108.5871638 0.416638E+00 0.379E+00 0.00 1.0 T 17 -109.3799855 -0.792822E+00 0.230E+00 0.02 1.0 T 18 -109.7005563 -0.320571E+00 0.162E+00 0.02 1.0 T 19 -109.2057263 0.494830E+00 0.248E+00 0.00 1.0 T 20 -109.6804434 -0.474717E+00 0.163E+00 0.02 1.0 T 21 -109.7312497 -0.508063E-01 0.154E+00 0.02 1.0 T 22 -109.4063230 0.324927E+00 0.226E+00 0.03 1.0 T 23 -109.6194334 -0.213110E+00 0.179E+00 0.03 1.0 T 24 -109.7482210 -0.128788E+00 0.143E+00 0.01 1.0 T 25 -109.6987609 0.494601E-01 0.152E+00 0.03 1.0 T 26 -109.9199564 -0.221196E+00 0.692E-01 0.00 1.0 T 27 -109.3822828 0.537674E+00 0.228E+00 0.01 1.0 T 28 -109.9314436 -0.549161E+00 0.635E-01 0.01 1.0 T 29 -109.9185330 0.129106E-01 0.719E-01 0.00 1.0 T 30 -109.9462768 -0.277438E-01 0.501E-01 0.01 1.0 T 31 -109.9543455 -0.806873E-02 0.424E-01 0.00 1.0 T 32 -109.8520716 0.102274E+00 0.102E+00 0.00 1.0 T 33 -109.8945142 -0.424426E-01 0.789E-01 0.00 1.0 T 34 -109.9597439 -0.652297E-01 0.275E-01 0.01 1.0 T 35 -109.9595997 0.144258E-03 0.332E-01 0.00 1.0 T 36 -109.9650064 -0.540673E-02 0.174E-01 0.01 1.0 T 37 -109.9609384 0.406798E-02 0.266E-01 0.01 1.0 T 38 -109.9564012 0.453724E-02 0.342E-01 0.01 1.0 T 39 -109.9581199 -0.171877E-02 0.315E-01 0.01 1.0 T 40 -109.9568670 0.125293E-02 0.324E-01 0.01 1.0 T 41 -109.9673329 -0.104659E-01 0.107E-01 0.01 1.0 T 42 -109.9683577 -0.102474E-02 0.231E-02 0.01 1.0 T 43 -109.9681004 0.257222E-03 0.544E-02 0.01 1.0 T 44 -109.9683269 -0.226492E-03 0.278E-02 0.01 1.0 T 45 -109.9681470 0.179962E-03 0.515E-02 0.01 1.0 T 46 -109.9683875 -0.240570E-03 0.141E-02 0.01 1.0 T 47 -109.9683700 0.175646E-04 0.195E-02 0.01 1.0 T 48 -109.9683081 0.618811E-04 0.295E-02 0.01 1.0 T 49 -109.9683660 -0.579058E-04 0.192E-02 0.01 1.0 T 50 -109.9683671 -0.106160E-05 0.184E-02 0.01 1.0 T 51 -109.9683877 -0.206757E-04 0.116E-02 0.01 1.2 T 52 -109.9683837 0.403408E-05 0.120E-02 0.01 1.2 T 53 -109.9683936 -0.988953E-05 0.774E-03 0.01 1.8 T 54 -109.9683927 0.901666E-06 0.718E-03 0.01 2.0 T 55 -109.9683926 0.122623E-06 0.687E-03 0.01 2.1 T 56 -109.9683852 0.740800E-05 0.104E-02 0.01 1.4 T 57 -109.9683873 -0.211968E-05 0.974E-03 0.01 1.5 T 58 -109.9683936 -0.631790E-05 0.635E-03 0.01 2.2 T 59 -109.9683977 -0.404775E-05 0.274E-03 0.01 5.2 T 60 -109.9683963 0.134972E-05 0.446E-03 0.01 3.2 T 61 -109.9683976 -0.134448E-05 0.259E-03 0.01 5.5 T 62 -109.9683978 -0.138922E-06 0.229E-03 0.01 6.2 T 63 -109.9683976 0.142127E-06 0.252E-03 0.01 5.6 T 64 -109.9683982 -0.533875E-06 0.119E-03 0.01 11.9 T 65 -109.9683982 0.100070E-07 0.115E-03 0.01 12.3 T 66 -109.9683982 0.875322E-08 0.112E-03 0.01 12.7 T 67 -109.9683978 0.333331E-06 0.202E-03 0.01 7.0 T 68 -109.9683980 -0.163795E-06 0.163E-03 0.01 8.7 T 69 -109.9683982 -0.166633E-06 0.108E-03 0.01 13.1 T 70 -109.9683983 -0.105618E-06 0.462E-04 0.01 30.6 T 71 -109.9683983 -0.196472E-07 0.232E-04 0.01 60.9 T SCC iter. ... 0 min, 1.781 sec gradient ... 0 min, 0.131 sec * total energy : -109.9559502 Eh change -0.7733158E-02 Eh gradient norm : 0.0104758 Eh/α predicted -0.4071672E-02 ( -47.35%) displ. norm : 0.9287432 α lambda -0.5796648E-02 maximum displ.: 0.3123521 α in ANC's #42, #25, #30, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -107.9209660 -0.107921E+03 0.471E+00 0.02 0.0 T 2 21.6554451 0.129576E+03 0.211E+01 0.03 1.0 T 3 -40.2173082 -0.618728E+02 0.179E+01 0.09 1.0 T 4 -74.6328273 -0.344155E+02 0.127E+01 0.03 1.0 T 5 -101.3149723 -0.266821E+02 0.922E+00 0.04 1.0 T 6 -102.7358825 -0.142091E+01 0.825E+00 0.02 1.0 T 7 -103.8844049 -0.114852E+01 0.803E+00 0.02 1.0 T 8 -106.2340883 -0.234968E+01 0.643E+00 0.02 1.0 T 9 -102.4055140 0.382857E+01 0.773E+00 0.01 1.0 T 10 -106.9042631 -0.449875E+01 0.573E+00 0.02 1.0 T 11 -106.8049025 0.993605E-01 0.537E+00 0.02 1.0 T 12 -107.4845547 -0.679652E+00 0.517E+00 0.03 1.0 T 13 -107.9398983 -0.455344E+00 0.441E+00 0.02 1.0 T 14 -108.2230043 -0.283106E+00 0.465E+00 0.03 1.0 T 15 -107.8569609 0.366043E+00 0.476E+00 0.01 1.0 T 16 -107.7084257 0.148535E+00 0.464E+00 0.02 1.0 T 17 -108.8118379 -0.110341E+01 0.362E+00 0.03 1.0 T 18 -109.3135982 -0.501760E+00 0.256E+00 0.01 1.0 T 19 -109.7935612 -0.479963E+00 0.136E+00 0.01 1.0 T 20 -108.9906899 0.802871E+00 0.288E+00 0.03 1.0 T 21 -109.8962136 -0.905524E+00 0.964E-01 0.01 1.0 T 22 -109.5395075 0.356706E+00 0.191E+00 0.03 1.0 T 23 -109.7908299 -0.251322E+00 0.133E+00 0.02 1.0 T 24 -109.7665111 0.243188E-01 0.127E+00 0.02 1.0 T 25 -109.7711608 -0.464970E-02 0.128E+00 0.01 1.0 T 26 -109.7685977 0.256312E-02 0.149E+00 0.01 1.0 T 27 -109.6614422 0.107155E+00 0.175E+00 0.00 1.0 T 28 -109.8230918 -0.161650E+00 0.119E+00 0.01 1.0 T 29 -109.7781187 0.449731E-01 0.141E+00 0.01 1.0 T 30 -109.8631281 -0.850095E-01 0.886E-01 0.00 1.0 T 31 -109.8522597 0.108684E-01 0.991E-01 0.02 1.0 T 32 -109.8580781 -0.581837E-02 0.923E-01 0.01 1.0 T 33 -109.9073177 -0.492395E-01 0.794E-01 0.00 1.0 T 34 -109.9241628 -0.168452E-01 0.687E-01 0.00 1.0 T 35 -109.9275088 -0.334595E-02 0.647E-01 0.01 1.0 T 36 -109.9242790 0.322975E-02 0.663E-01 0.01 1.0 T 37 -109.9326839 -0.840484E-02 0.576E-01 0.01 1.0 T 38 -109.9587234 -0.260396E-01 0.317E-01 0.00 1.0 T 39 -109.9635094 -0.478594E-02 0.256E-01 0.00 1.0 T 40 -109.9639749 -0.465506E-03 0.227E-01 0.00 1.0 T 41 -109.9637748 0.200135E-03 0.214E-01 0.00 1.0 T 42 -109.9674045 -0.362971E-02 0.144E-01 0.00 1.0 T 43 -109.9676234 -0.218974E-03 0.147E-01 0.00 1.0 T 44 -109.9673056 0.317830E-03 0.159E-01 0.00 1.0 T 45 -109.9664303 0.875303E-03 0.182E-01 0.00 1.0 T 46 -109.9663127 0.117617E-03 0.181E-01 0.00 1.0 T 47 -109.9686527 -0.234002E-02 0.116E-01 0.00 1.0 T 48 -109.9693302 -0.677504E-03 0.780E-02 0.00 1.0 T 49 -109.9694273 -0.970726E-04 0.733E-02 0.00 1.0 T 50 -109.9695333 -0.105980E-03 0.672E-02 0.00 1.0 T 51 -109.9696114 -0.781790E-04 0.573E-02 0.00 1.0 T 52 -109.9696095 0.195562E-05 0.527E-02 0.00 1.0 T 53 -109.9697248 -0.115277E-03 0.465E-02 0.00 1.0 T 54 -109.9695948 0.129948E-03 0.576E-02 0.00 1.0 T 55 -109.9697509 -0.156089E-03 0.420E-02 0.00 1.0 T 56 -109.9698725 -0.121615E-03 0.261E-02 0.00 1.0 T 57 -109.9698957 -0.231612E-04 0.207E-02 0.00 1.0 T 58 -109.9697754 0.120278E-03 0.380E-02 0.00 1.0 T 59 -109.9698001 -0.246484E-04 0.334E-02 0.00 1.0 T 60 -109.9698118 -0.117199E-04 0.313E-02 0.00 1.0 T 61 -109.9698392 -0.274580E-04 0.270E-02 0.00 1.0 T 62 -109.9699247 -0.855058E-04 0.833E-03 0.00 1.7 T 63 -109.9699270 -0.226890E-05 0.449E-03 0.00 3.1 T 64 -109.9699204 0.658681E-05 0.796E-03 0.00 1.8 T 65 -109.9699272 -0.675379E-05 0.384E-03 0.00 3.7 T 66 -109.9699285 -0.135660E-05 0.248E-03 0.00 5.7 T 67 -109.9699260 0.254644E-05 0.554E-03 0.00 2.6 T 68 -109.9699283 -0.227826E-05 0.252E-03 0.00 5.6 T 69 -109.9699285 -0.235974E-06 0.209E-03 0.00 6.8 T 70 -109.9699282 0.335375E-06 0.269E-03 0.00 5.3 T 71 -109.9699287 -0.583492E-06 0.112E-03 0.00 12.6 T 72 -109.9699286 0.148371E-06 0.160E-03 0.00 8.8 T 73 -109.9699288 -0.172073E-06 0.102E-03 0.00 13.8 T 74 -109.9699289 -0.119194E-06 0.253E-04 0.00 55.8 T 75 -109.9699289 0.244914E-07 0.529E-04 0.00 26.7 T SCC iter. ... 0 min, 1.855 sec gradient ... 0 min, 0.128 sec * total energy : -109.9574861 Eh change -0.1535930E-02 Eh gradient norm : 0.0127418 Eh/α predicted -0.5398318E-02 ( 251.47%) displ. norm : 0.9052588 α lambda -0.6529459E-02 maximum displ.: 0.2595941 α in ANC's #42, #25, #38, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -107.7710641 -0.107771E+03 0.507E+00 0.01 0.0 T 2 8.6483289 0.116419E+03 0.208E+01 0.06 1.0 T 3 -43.2015504 -0.518499E+02 0.179E+01 0.09 1.0 T 4 -75.9552718 -0.327537E+02 0.126E+01 0.10 1.0 T 5 -94.7211881 -0.187659E+02 0.106E+01 0.05 1.0 T 6 -102.3312158 -0.761003E+01 0.838E+00 0.09 1.0 T 7 -97.6681537 0.466306E+01 0.964E+00 0.03 1.0 T 8 -105.9600535 -0.829190E+01 0.663E+00 0.02 1.0 T 9 -106.8111284 -0.851075E+00 0.581E+00 0.03 1.0 T 10 -105.5779146 0.123321E+01 0.706E+00 0.02 1.0 T 11 -106.0336632 -0.455749E+00 0.621E+00 0.08 1.0 T 12 -107.5475432 -0.151388E+01 0.554E+00 0.04 1.0 T 13 -105.3692179 0.217833E+01 0.650E+00 0.04 1.0 T 14 -107.6198388 -0.225062E+01 0.496E+00 0.06 1.0 T 15 -107.9781126 -0.358274E+00 0.444E+00 0.02 1.0 T 16 -108.5603581 -0.582246E+00 0.401E+00 0.01 1.0 T 17 -108.0247373 0.535621E+00 0.432E+00 0.04 1.0 T 18 -108.2974913 -0.272754E+00 0.427E+00 0.01 1.0 T 19 -108.9947638 -0.697273E+00 0.336E+00 0.01 1.0 T 20 -108.5749720 0.419792E+00 0.369E+00 0.02 1.0 T 21 -109.4135981 -0.838626E+00 0.236E+00 0.03 1.0 T 22 -109.7633278 -0.349730E+00 0.156E+00 0.01 1.0 T 23 -108.8224732 0.940855E+00 0.342E+00 0.02 1.0 T 24 -109.4070189 -0.584546E+00 0.250E+00 0.01 1.0 T 25 -109.4898557 -0.828367E-01 0.227E+00 0.01 1.0 T 26 -109.3404843 0.149371E+00 0.258E+00 0.01 1.0 T 27 -109.3696647 -0.291805E-01 0.252E+00 0.02 1.0 T 28 -109.1987361 0.170929E+00 0.285E+00 0.01 1.0 T 29 -109.3136187 -0.114883E+00 0.264E+00 0.01 1.0 T 30 -109.8901074 -0.576489E+00 0.954E-01 0.00 1.0 T 31 -109.6047527 0.285355E+00 0.181E+00 0.03 1.0 T 32 -109.5927293 0.120234E-01 0.188E+00 0.02 1.0 T 33 -109.9260158 -0.333287E+00 0.685E-01 0.00 1.0 T 34 -109.9244221 0.159373E-02 0.703E-01 0.01 1.0 T 35 -109.8959980 0.284241E-01 0.899E-01 0.01 1.0 T 36 -109.9500803 -0.540823E-01 0.495E-01 0.00 1.0 T 37 -109.9569259 -0.684562E-02 0.411E-01 0.00 1.0 T 38 -109.9341354 0.227905E-01 0.595E-01 0.01 1.0 T 39 -109.9602992 -0.261637E-01 0.379E-01 0.00 1.0 T 40 -109.9610973 -0.798103E-03 0.342E-01 0.00 1.0 T 41 -109.9464425 0.146548E-01 0.463E-01 0.01 1.0 T 42 -109.9547079 -0.826544E-02 0.401E-01 0.00 1.0 T 43 -109.9514001 0.330784E-02 0.453E-01 0.00 1.0 T 44 -109.9608128 -0.941276E-02 0.305E-01 0.00 1.0 T 45 -109.9631528 -0.234002E-02 0.257E-01 0.00 1.0 T 46 -109.9681427 -0.498989E-02 0.131E-01 0.01 1.0 T 47 -109.9679877 0.155063E-03 0.145E-01 0.00 1.0 T 48 -109.9648455 0.314219E-02 0.236E-01 0.00 1.0 T 49 -109.9668633 -0.201779E-02 0.183E-01 0.00 1.0 T 50 -109.9679739 -0.111064E-02 0.141E-01 0.00 1.0 T 51 -109.9687371 -0.763233E-03 0.101E-01 0.00 1.0 T 52 -109.9692342 -0.497079E-03 0.728E-02 0.00 1.0 T 53 -109.9687496 0.484670E-03 0.928E-02 0.00 1.0 T 54 -109.9694393 -0.689757E-03 0.498E-02 0.00 1.0 T 55 -109.9692133 0.226038E-03 0.693E-02 0.00 1.0 T 56 -109.9696466 -0.433363E-03 0.283E-02 0.01 1.0 T 57 -109.9696550 -0.838813E-05 0.262E-02 0.01 1.0 T 58 -109.9697159 -0.608578E-04 0.106E-02 0.01 1.3 T 59 -109.9697220 -0.616785E-05 0.584E-03 0.01 2.4 T 60 -109.9697127 0.938709E-05 0.101E-02 0.01 1.4 T 61 -109.9697097 0.298019E-05 0.118E-02 0.01 1.2 T 62 -109.9697116 -0.189916E-05 0.117E-02 0.01 1.2 T 63 -109.9697167 -0.510980E-05 0.910E-03 0.01 1.6 T 64 -109.9697224 -0.573675E-05 0.535E-03 0.01 2.6 T 65 -109.9697224 -0.171089E-07 0.531E-03 0.01 2.7 T 66 -109.9697237 -0.129958E-05 0.333E-03 0.01 4.2 T 67 -109.9697238 -0.923841E-07 0.314E-03 0.01 4.5 T 68 -109.9697241 -0.281254E-06 0.277E-03 0.01 5.1 T 69 -109.9697248 -0.656829E-06 0.133E-03 0.01 10.6 T 70 -109.9697246 0.211928E-06 0.187E-03 0.01 7.5 T 71 -109.9697249 -0.351802E-06 0.627E-04 0.01 22.6 T 72 -109.9697249 0.240079E-07 0.729E-04 0.01 19.4 T SCC iter. ... 0 min, 1.783 sec gradient ... 0 min, 0.129 sec * total energy : -109.9578419 Eh change -0.3557296E-03 Eh gradient norm : 0.0133153 Eh/α predicted -0.5940159E-02 (1569.85%) displ. norm : 0.6887059 α lambda -0.4853336E-02 maximum displ.: 0.2292394 α in ANC's #38, #30, #25, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.0469360 -0.109047E+03 0.338E+00 0.02 0.0 T 2 -28.0041130 0.810428E+02 0.178E+01 0.06 1.0 T 3 -67.9209800 -0.399169E+02 0.148E+01 0.02 1.0 T 4 -91.1641659 -0.232432E+02 0.104E+01 0.03 1.0 T 5 -99.3704692 -0.820630E+01 0.101E+01 0.04 1.0 T 6 -106.3106754 -0.694021E+01 0.626E+00 0.01 1.0 T 7 -102.9536277 0.335705E+01 0.828E+00 0.04 1.0 T 8 -105.1608574 -0.220723E+01 0.683E+00 0.02 1.0 T 9 -104.0118257 0.114903E+01 0.683E+00 0.04 1.0 T 10 -105.7195509 -0.170773E+01 0.632E+00 0.06 1.0 T 11 -106.9059923 -0.118644E+01 0.554E+00 0.01 1.0 T 12 -108.7164599 -0.181047E+01 0.406E+00 0.02 1.0 T 13 -107.7318833 0.984577E+00 0.469E+00 0.00 1.0 T 14 -107.6472888 0.845944E-01 0.454E+00 0.03 1.0 T 15 -108.4567772 -0.809488E+00 0.402E+00 0.02 1.0 T 16 -109.5035357 -0.104676E+01 0.234E+00 0.02 1.0 T 17 -109.2414488 0.262087E+00 0.285E+00 0.01 1.0 T 18 -109.2953904 -0.539416E-01 0.287E+00 0.02 1.0 T 19 -109.5873369 -0.291946E+00 0.204E+00 0.00 1.0 T 20 -109.6084618 -0.211249E-01 0.179E+00 0.01 1.0 T 21 -109.3631659 0.245296E+00 0.242E+00 0.01 1.0 T 22 -109.4399511 -0.767852E-01 0.211E+00 0.00 1.0 T 23 -109.3224533 0.117498E+00 0.238E+00 0.01 1.0 T 24 -109.6388537 -0.316400E+00 0.152E+00 0.00 1.0 T 25 -109.6389919 -0.138249E-03 0.186E+00 0.02 1.0 T 26 -109.6614971 -0.225052E-01 0.166E+00 0.02 1.0 T 27 -109.8229769 -0.161480E+00 0.107E+00 0.01 1.0 T 28 -109.9163590 -0.933821E-01 0.769E-01 0.01 1.0 T 29 -109.8931718 0.231872E-01 0.785E-01 0.00 1.0 T 30 -109.9171055 -0.239337E-01 0.611E-01 0.00 1.0 T 31 -109.9326724 -0.155670E-01 0.515E-01 0.00 1.0 T 32 -109.8831576 0.495149E-01 0.791E-01 0.01 1.0 T 33 -109.9430771 -0.599195E-01 0.429E-01 0.00 1.0 T 34 -109.9401497 0.292741E-02 0.469E-01 0.00 1.0 T 35 -109.9547924 -0.146427E-01 0.329E-01 0.00 1.0 T 36 -109.9604880 -0.569560E-02 0.264E-01 0.00 1.0 T 37 -109.9587726 0.171541E-02 0.264E-01 0.01 1.0 T 38 -109.9580474 0.725144E-03 0.313E-01 0.01 1.0 T 39 -109.9594125 -0.136508E-02 0.293E-01 0.01 1.0 T 40 -109.9623995 -0.298705E-02 0.219E-01 0.01 1.0 T 41 -109.9611115 0.128801E-02 0.242E-01 0.00 1.0 T 42 -109.9598398 0.127174E-02 0.254E-01 0.00 1.0 T 43 -109.9655203 -0.568054E-02 0.108E-01 0.01 1.0 T 44 -109.9646567 0.863671E-03 0.142E-01 0.01 1.0 T 45 -109.9654921 -0.835405E-03 0.110E-01 0.01 1.0 T 46 -109.9656676 -0.175491E-03 0.983E-02 0.01 1.0 T 47 -109.9662008 -0.533201E-03 0.603E-02 0.01 1.0 T 48 -109.9662064 -0.559541E-05 0.586E-02 0.01 1.0 T 49 -109.9662979 -0.915083E-04 0.487E-02 0.01 1.0 T 50 -109.9662684 0.294657E-04 0.499E-02 0.01 1.0 T 51 -109.9663501 -0.817046E-04 0.385E-02 0.01 1.0 T 52 -109.9663701 -0.200148E-04 0.373E-02 0.01 1.0 T 53 -109.9664030 -0.328351E-04 0.295E-02 0.01 1.0 T 54 -109.9664485 -0.455646E-04 0.188E-02 0.01 1.0 T 55 -109.9664531 -0.461792E-05 0.172E-02 0.01 1.0 T 56 -109.9664258 0.272921E-04 0.232E-02 0.01 1.0 T 57 -109.9664822 -0.563027E-04 0.501E-03 0.01 2.8 T 58 -109.9664838 -0.169712E-05 0.305E-03 0.01 4.6 T 59 -109.9664829 0.963500E-06 0.466E-03 0.01 3.0 T 60 -109.9664832 -0.305849E-06 0.406E-03 0.01 3.5 T 61 -109.9664833 -0.147637E-06 0.337E-03 0.01 4.2 T 62 -109.9664844 -0.105619E-05 0.137E-03 0.01 10.3 T 63 -109.9664839 0.505751E-06 0.245E-03 0.01 5.8 T 64 -109.9664843 -0.427438E-06 0.166E-03 0.01 8.5 T 65 -109.9664844 -0.524780E-07 0.160E-03 0.01 8.8 T 66 -109.9664844 0.627740E-08 0.143E-03 0.01 9.9 T 67 -109.9664843 0.835648E-07 0.161E-03 0.01 8.8 T 68 -109.9664844 -0.116613E-06 0.116E-03 0.01 12.2 T 69 -109.9664845 -0.107366E-06 0.452E-04 0.01 31.3 T 70 -109.9664845 -0.107285E-07 0.280E-04 0.01 50.5 T SCC iter. ... 0 min, 1.717 sec gradient ... 0 min, 0.130 sec * total energy : -109.9551429 Eh change 0.2698972E-02 Eh gradient norm : 0.0106109 Eh/α predicted -0.3577677E-02 (-232.56%) displ. norm : 0.6479152 α lambda -0.3931549E-02 maximum displ.: 0.2281872 α in ANC's #38, #42, #82, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.0405523 -0.109041E+03 0.304E+00 0.01 0.0 T 2 -74.3418305 0.346987E+02 0.144E+01 0.01 1.0 T 3 -86.3464833 -0.120047E+02 0.124E+01 0.03 1.0 T 4 -90.5251882 -0.417870E+01 0.103E+01 0.02 1.0 T 5 -103.6492804 -0.131241E+02 0.867E+00 0.05 1.0 T 6 -103.7926252 -0.143345E+00 0.747E+00 0.05 1.0 T 7 -105.3912605 -0.159864E+01 0.706E+00 0.01 1.0 T 8 -106.6077547 -0.121649E+01 0.594E+00 0.02 1.0 T 9 -107.5484717 -0.940717E+00 0.508E+00 0.04 1.0 T 10 -106.3521537 0.119632E+01 0.615E+00 0.04 1.0 T 11 -108.5904950 -0.223834E+01 0.374E+00 0.03 1.0 T 12 -107.3614741 0.122902E+01 0.491E+00 0.01 1.0 T 13 -108.4220999 -0.106063E+01 0.387E+00 0.04 1.0 T 14 -109.1617995 -0.739700E+00 0.290E+00 0.00 1.0 T 15 -109.6737139 -0.511914E+00 0.181E+00 0.00 1.0 T 16 -109.3038385 0.369875E+00 0.251E+00 0.00 1.0 T 17 -109.2813611 0.224774E-01 0.242E+00 0.01 1.0 T 18 -109.6832082 -0.401847E+00 0.171E+00 0.01 1.0 T 19 -109.1078841 0.575324E+00 0.288E+00 0.03 1.0 T 20 -109.2999112 -0.192027E+00 0.236E+00 0.00 1.0 T 21 -109.0597545 0.240157E+00 0.254E+00 0.03 1.0 T 22 -108.9775366 0.822179E-01 0.273E+00 0.02 1.0 T 23 -109.6135517 -0.636015E+00 0.179E+00 0.01 1.0 T 24 -109.6486118 -0.350601E-01 0.170E+00 0.01 1.0 T 25 -109.7045136 -0.559018E-01 0.153E+00 0.01 1.0 T 26 -109.7891728 -0.846593E-01 0.124E+00 0.01 1.0 T 27 -109.7910562 -0.188336E-02 0.129E+00 0.01 1.0 T 28 -109.8513933 -0.603371E-01 0.111E+00 0.01 1.0 T 29 -109.8453542 0.603904E-02 0.111E+00 0.01 1.0 T 30 -109.8366009 0.875328E-02 0.116E+00 0.01 1.0 T 31 -109.6067011 0.229900E+00 0.187E+00 0.02 1.0 T 32 -109.6379731 -0.312720E-01 0.180E+00 0.01 1.0 T 33 -109.7363872 -0.984141E-01 0.150E+00 0.01 1.0 T 34 -109.9661758 -0.229789E+00 0.268E-01 0.01 1.0 T 35 -109.9395250 0.266508E-01 0.556E-01 0.00 1.0 T 36 -109.8933440 0.461810E-01 0.881E-01 0.00 1.0 T 37 -109.9242453 -0.309013E-01 0.705E-01 0.00 1.0 T 38 -109.9545987 -0.303534E-01 0.433E-01 0.00 1.0 T 39 -109.9611922 -0.659347E-02 0.352E-01 0.00 1.0 T 40 -109.9648053 -0.361312E-02 0.289E-01 0.01 1.0 T 41 -109.9653645 -0.559151E-03 0.276E-01 0.01 1.0 T 42 -109.9697281 -0.436366E-02 0.191E-01 0.01 1.0 T 43 -109.9709278 -0.119965E-02 0.153E-01 0.01 1.0 T 44 -109.9724731 -0.154532E-02 0.899E-02 0.01 1.0 T 45 -109.9726185 -0.145428E-03 0.774E-02 0.01 1.0 T 46 -109.9706547 0.196380E-02 0.156E-01 0.01 1.0 T 47 -109.9712809 -0.626161E-03 0.135E-01 0.01 1.0 T 48 -109.9723031 -0.102224E-02 0.895E-02 0.01 1.0 T 49 -109.9722661 0.369914E-04 0.910E-02 0.01 1.0 T 50 -109.9724357 -0.169543E-03 0.845E-02 0.01 1.0 T 51 -109.9728259 -0.390216E-03 0.618E-02 0.01 1.0 T 52 -109.9730459 -0.220001E-03 0.437E-02 0.01 1.0 T 53 -109.9730124 0.335473E-04 0.466E-02 0.01 1.0 T 54 -109.9728275 0.184904E-03 0.617E-02 0.01 1.0 T 55 -109.9727880 0.394299E-04 0.638E-02 0.01 1.0 T 56 -109.9727560 0.320468E-04 0.663E-02 0.01 1.0 T 57 -109.9729892 -0.233202E-03 0.455E-02 0.01 1.0 T 58 -109.9731208 -0.131600E-03 0.272E-02 0.01 1.0 T 59 -109.9731454 -0.245826E-04 0.233E-02 0.01 1.0 T 60 -109.9731896 -0.442622E-04 0.795E-03 0.01 1.8 T 61 -109.9731913 -0.170084E-05 0.667E-03 0.01 2.1 T 62 -109.9731933 -0.201689E-05 0.457E-03 0.01 3.1 T 63 -109.9731944 -0.108851E-05 0.325E-03 0.01 4.4 T 64 -109.9731941 0.302412E-06 0.390E-03 0.01 3.6 T 65 -109.9731946 -0.504794E-06 0.281E-03 0.01 5.0 T 66 -109.9731930 0.167411E-05 0.541E-03 0.01 2.6 T 67 -109.9731948 -0.183839E-05 0.220E-03 0.01 6.4 T 68 -109.9731950 -0.226732E-06 0.160E-03 0.01 8.9 T 69 -109.9731951 -0.115322E-06 0.124E-03 0.01 11.4 T 70 -109.9731952 -0.235801E-07 0.111E-03 0.01 12.8 T 71 -109.9731952 -0.130230E-07 0.959E-04 0.01 14.7 T 72 -109.9731952 0.226189E-07 0.103E-03 0.01 13.8 T 73 -109.9731952 -0.656546E-07 0.682E-04 0.01 20.7 T SCC iter. ... 0 min, 1.804 sec gradient ... 0 min, 0.131 sec * total energy : -109.9615426 Eh change -0.6399646E-02 Eh gradient norm : 0.0100800 Eh/α predicted -0.2790999E-02 ( -56.39%) displ. norm : 0.8474603 α lambda -0.6975886E-02 maximum displ.: 0.2296370 α in ANC's #38, #79, #94, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.0337226 -0.109034E+03 0.314E+00 0.01 0.0 T 2 -36.1554201 0.728783E+02 0.187E+01 0.23 1.0 T 3 -83.7141453 -0.475587E+02 0.144E+01 0.06 1.0 T 4 -95.8622784 -0.121481E+02 0.983E+00 0.02 1.0 T 5 -96.6228557 -0.760577E+00 0.964E+00 0.04 1.0 T 6 -99.6358698 -0.301301E+01 0.727E+00 0.03 1.0 T 7 -103.1469565 -0.351109E+01 0.860E+00 0.04 1.0 T 8 -97.0202247 0.612673E+01 0.927E+00 0.02 1.0 T 9 -107.7441330 -0.107239E+02 0.427E+00 0.01 1.0 T 10 -107.2463777 0.497755E+00 0.578E+00 0.06 1.0 T 11 -104.6850597 0.256132E+01 0.691E+00 0.01 1.0 T 12 -107.1937291 -0.250867E+01 0.530E+00 0.03 1.0 T 13 -106.4020394 0.791690E+00 0.602E+00 0.02 1.0 T 14 -109.0295476 -0.262751E+01 0.301E+00 0.01 1.0 T 15 -108.9086876 0.120860E+00 0.330E+00 0.02 1.0 T 16 -108.9428644 -0.341768E-01 0.321E+00 0.04 1.0 T 17 -108.9692549 -0.263905E-01 0.312E+00 0.01 1.0 T 18 -109.0470377 -0.777828E-01 0.286E+00 0.01 1.0 T 19 -108.9920421 0.549956E-01 0.292E+00 0.00 1.0 T 20 -109.0015897 -0.954761E-02 0.294E+00 0.00 1.0 T 21 -108.9850992 0.164905E-01 0.291E+00 0.00 1.0 T 22 -109.0882961 -0.103197E+00 0.276E+00 0.01 1.0 T 23 -109.1941015 -0.105805E+00 0.260E+00 0.01 1.0 T 24 -108.9678919 0.226210E+00 0.274E+00 0.01 1.0 T 25 -108.6630206 0.304871E+00 0.334E+00 0.02 1.0 T 26 -109.6230220 -0.960001E+00 0.202E+00 0.00 1.0 T 27 -109.5704389 0.525832E-01 0.205E+00 0.01 1.0 T 28 -109.6288939 -0.584550E-01 0.191E+00 0.01 1.0 T 29 -109.5210227 0.107871E+00 0.211E+00 0.00 1.0 T 30 -109.6276118 -0.106589E+00 0.187E+00 0.01 1.0 T 31 -109.6224749 0.513693E-02 0.183E+00 0.01 1.0 T 32 -109.8737461 -0.251271E+00 0.992E-01 0.01 1.0 T 33 -109.8749498 -0.120363E-02 0.958E-01 0.01 1.0 T 34 -109.8607098 0.142400E-01 0.937E-01 0.01 1.0 T 35 -109.9248297 -0.641200E-01 0.655E-01 0.01 1.0 T 36 -109.9159572 0.887248E-02 0.702E-01 0.00 1.0 T 37 -109.9365826 -0.206253E-01 0.533E-01 0.00 1.0 T 38 -109.9569763 -0.203937E-01 0.254E-01 0.01 1.0 T 39 -109.9569680 0.832301E-05 0.206E-01 0.01 1.0 T 40 -109.9568583 0.109677E-03 0.218E-01 0.01 1.0 T 41 -109.9591210 -0.226270E-02 0.173E-01 0.01 1.0 T 42 -109.9583839 0.737044E-03 0.219E-01 0.01 1.0 T 43 -109.9566267 0.175728E-02 0.256E-01 0.01 1.0 T 44 -109.9588230 -0.219630E-02 0.232E-01 0.01 1.0 T 45 -109.9570744 0.174855E-02 0.228E-01 0.01 1.0 T 46 -109.9613388 -0.426444E-02 0.121E-01 0.01 1.0 T 47 -109.9611494 0.189430E-03 0.119E-01 0.01 1.0 T 48 -109.9611523 -0.285829E-05 0.941E-02 0.01 1.0 T 49 -109.9617957 -0.643399E-03 0.625E-02 0.01 1.0 T 50 -109.9620075 -0.211831E-03 0.490E-02 0.01 1.0 T 51 -109.9617451 0.262431E-03 0.725E-02 0.01 1.0 T 52 -109.9617508 -0.573223E-05 0.696E-02 0.01 1.0 T 53 -109.9618423 -0.914652E-04 0.631E-02 0.01 1.0 T 54 -109.9617661 0.761928E-04 0.664E-02 0.01 1.0 T 55 -109.9621139 -0.347847E-03 0.379E-02 0.01 1.0 T 56 -109.9621141 -0.160008E-06 0.386E-02 0.01 1.0 T 57 -109.9621216 -0.749551E-05 0.370E-02 0.01 1.0 T 58 -109.9621950 -0.733909E-04 0.239E-02 0.01 1.0 T 59 -109.9622119 -0.168935E-04 0.197E-02 0.01 1.0 T 60 -109.9622040 0.788370E-05 0.216E-02 0.01 1.0 T 61 -109.9622213 -0.173135E-04 0.172E-02 0.01 1.0 T 62 -109.9622358 -0.145505E-04 0.117E-02 0.01 1.2 T 63 -109.9622401 -0.424725E-05 0.922E-03 0.01 1.5 T 64 -109.9622445 -0.442165E-05 0.643E-03 0.01 2.2 T 65 -109.9622469 -0.236506E-05 0.399E-03 0.01 3.5 T 66 -109.9622467 0.161737E-06 0.391E-03 0.01 3.6 T 67 -109.9622467 -0.281500E-07 0.338E-03 0.01 4.2 T 68 -109.9622475 -0.737400E-06 0.222E-03 0.01 6.4 T 69 -109.9622477 -0.180471E-06 0.174E-03 0.01 8.1 T 70 -109.9622480 -0.296709E-06 0.743E-04 0.01 19.0 T 71 -109.9622479 0.635061E-07 0.113E-03 0.01 12.6 T 72 -109.9622479 -0.607318E-08 0.113E-03 0.01 12.5 T 73 -109.9622479 -0.392508E-08 0.940E-04 0.01 15.1 T SCC iter. ... 0 min, 1.818 sec gradient ... 0 min, 0.130 sec * total energy : -109.9491801 Eh change 0.1236248E-01 Eh gradient norm : 0.0180361 Eh/α predicted -0.5992945E-02 (-148.48%) displ. norm : 0.5428433 α lambda -0.5193969E-02 maximum displ.: 0.1765532 α in ANC's #42, #38, #30, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.4926158 -0.109493E+03 0.230E+00 0.01 0.0 T 2 -74.7848488 0.347078E+02 0.143E+01 0.04 1.0 T 3 -92.2741327 -0.174893E+02 0.118E+01 0.05 1.0 T 4 -93.8547889 -0.158066E+01 0.997E+00 0.06 1.0 T 5 -103.0330543 -0.917827E+01 0.786E+00 0.03 1.0 T 6 -104.6646201 -0.163157E+01 0.660E+00 0.06 1.0 T 7 -105.8662628 -0.120164E+01 0.619E+00 0.02 1.0 T 8 -105.0241893 0.842073E+00 0.705E+00 0.00 1.0 T 9 -108.2483135 -0.322412E+01 0.430E+00 0.02 1.0 T 10 -106.3610993 0.188721E+01 0.539E+00 0.02 1.0 T 11 -106.9263570 -0.565258E+00 0.563E+00 0.02 1.0 T 12 -108.7895274 -0.186317E+01 0.342E+00 0.02 1.0 T 13 -108.8565757 -0.670483E-01 0.354E+00 0.03 1.0 T 14 -109.0969326 -0.240357E+00 0.312E+00 0.02 1.0 T 15 -108.0145409 0.108239E+01 0.437E+00 0.01 1.0 T 16 -108.4216296 -0.407089E+00 0.414E+00 0.04 1.0 T 17 -109.2148409 -0.793211E+00 0.294E+00 0.01 1.0 T 18 -108.7693770 0.445464E+00 0.322E+00 0.02 1.0 T 19 -108.1306169 0.638760E+00 0.405E+00 0.02 1.0 T 20 -109.1325507 -0.100193E+01 0.270E+00 0.02 1.0 T 21 -109.4782599 -0.345709E+00 0.216E+00 0.01 1.0 T 22 -109.6810882 -0.202828E+00 0.171E+00 0.01 1.0 T 23 -109.8747385 -0.193650E+00 0.105E+00 0.01 1.0 T 24 -109.8557273 0.190111E-01 0.110E+00 0.01 1.0 T 25 -109.8436630 0.120644E-01 0.115E+00 0.01 1.0 T 26 -109.7691325 0.745305E-01 0.145E+00 0.01 1.0 T 27 -109.8888602 -0.119728E+00 0.925E-01 0.01 1.0 T 28 -109.6611606 0.227700E+00 0.173E+00 0.00 1.0 T 29 -109.9254235 -0.264263E+00 0.659E-01 0.01 1.0 T 30 -109.8834367 0.419868E-01 0.918E-01 0.00 1.0 T 31 -109.9014013 -0.179646E-01 0.804E-01 0.00 1.0 T 32 -109.8872920 0.141093E-01 0.843E-01 0.01 1.0 T 33 -109.9040587 -0.167667E-01 0.690E-01 0.01 1.0 T 34 -109.9379608 -0.339020E-01 0.496E-01 0.01 1.0 T 35 -109.8935524 0.444084E-01 0.851E-01 0.00 1.0 T 36 -109.9253949 -0.318425E-01 0.616E-01 0.00 1.0 T 37 -109.9392887 -0.138939E-01 0.496E-01 0.00 1.0 T 38 -109.9528538 -0.135651E-01 0.358E-01 0.01 1.0 T 39 -109.9563535 -0.349966E-02 0.358E-01 0.01 1.0 T 40 -109.9506526 0.570081E-02 0.432E-01 0.01 1.0 T 41 -109.9562253 -0.557262E-02 0.365E-01 0.01 1.0 T 42 -109.9602242 -0.399889E-02 0.298E-01 0.01 1.0 T 43 -109.9630553 -0.283111E-02 0.230E-01 0.01 1.0 T 44 -109.9626373 0.417999E-03 0.231E-01 0.01 1.0 T 45 -109.9603625 0.227478E-02 0.284E-01 0.01 1.0 T 46 -109.9604154 -0.529373E-04 0.270E-01 0.01 1.0 T 47 -109.9633201 -0.290469E-02 0.206E-01 0.01 1.0 T 48 -109.9642000 -0.879887E-03 0.182E-01 0.01 1.0 T 49 -109.9628981 0.130185E-02 0.214E-01 0.01 1.0 T 50 -109.9647124 -0.181423E-02 0.166E-01 0.01 1.0 T 51 -109.9641946 0.517815E-03 0.180E-01 0.01 1.0 T 52 -109.9646506 -0.456012E-03 0.169E-01 0.01 1.0 T 53 -109.9660038 -0.135326E-02 0.121E-01 0.01 1.0 T 54 -109.9665808 -0.576976E-03 0.911E-02 0.01 1.0 T 55 -109.9673093 -0.728488E-03 0.367E-02 0.01 1.0 T 56 -109.9672744 0.349362E-04 0.408E-02 0.01 1.0 T 57 -109.9673857 -0.111372E-03 0.240E-02 0.01 1.0 T 58 -109.9673024 0.833285E-04 0.368E-02 0.01 1.0 T 59 -109.9673190 -0.166286E-04 0.336E-02 0.01 1.0 T 60 -109.9674279 -0.108858E-03 0.109E-02 0.01 1.3 T 61 -109.9674204 0.747790E-05 0.135E-02 0.01 1.1 T 62 -109.9674285 -0.810265E-05 0.976E-03 0.01 1.4 T 63 -109.9674329 -0.439220E-05 0.655E-03 0.01 2.2 T 64 -109.9674359 -0.297384E-05 0.364E-03 0.01 3.9 T 65 -109.9674354 0.489428E-06 0.395E-03 0.01 3.6 T 66 -109.9674354 0.279990E-07 0.376E-03 0.01 3.8 T 67 -109.9674346 0.752215E-06 0.461E-03 0.01 3.1 T 68 -109.9674369 -0.232874E-05 0.143E-03 0.01 9.9 T 69 -109.9674370 -0.264817E-07 0.131E-03 0.01 10.8 T 70 -109.9674370 -0.170710E-07 0.124E-03 0.01 11.4 T 71 -109.9674367 0.316260E-06 0.209E-03 0.01 6.8 T 72 -109.9674368 -0.166212E-06 0.167E-03 0.01 8.5 T 73 -109.9674370 -0.176417E-06 0.101E-03 0.01 14.0 T 74 -109.9674371 -0.882914E-07 0.560E-04 0.01 25.3 T 75 -109.9674371 -0.306753E-07 0.139E-04 0.01 101.9 T SCC iter. ... 0 min, 1.845 sec gradient ... 0 min, 0.132 sec * total energy : -109.9557022 Eh change -0.6522123E-02 Eh gradient norm : 0.0093023 Eh/α predicted -0.3362262E-02 ( -48.45%) displ. norm : 0.4910084 α lambda -0.3346763E-02 maximum displ.: 0.1305661 α in ANC's #67, #42, #25, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.6184805 -0.109618E+03 0.216E+00 0.01 0.0 T 2 -68.1878142 0.414307E+02 0.146E+01 0.02 1.0 T 3 -87.1467216 -0.189589E+02 0.115E+01 0.05 1.0 T 4 -86.2938200 0.852902E+00 0.111E+01 0.01 1.0 T 5 -104.1629240 -0.178691E+02 0.695E+00 0.03 1.0 T 6 -103.2490759 0.913848E+00 0.738E+00 0.05 1.0 T 7 -105.9481999 -0.269912E+01 0.645E+00 0.02 1.0 T 8 -105.5584835 0.389716E+00 0.622E+00 0.02 1.0 T 9 -107.8991711 -0.234069E+01 0.472E+00 0.06 1.0 T 10 -106.1658754 0.173330E+01 0.646E+00 0.01 1.0 T 11 -108.1833413 -0.201747E+01 0.415E+00 0.01 1.0 T 12 -108.8750007 -0.691659E+00 0.323E+00 0.00 1.0 T 13 -109.6941584 -0.819158E+00 0.187E+00 0.01 1.0 T 14 -108.2752025 0.141896E+01 0.384E+00 0.01 1.0 T 15 -108.9965726 -0.721370E+00 0.326E+00 0.01 1.0 T 16 -109.2015111 -0.204939E+00 0.280E+00 0.00 1.0 T 17 -109.2489936 -0.474825E-01 0.302E+00 0.00 1.0 T 18 -109.0823548 0.166639E+00 0.286E+00 0.02 1.0 T 19 -109.1094743 -0.271195E-01 0.260E+00 0.01 1.0 T 20 -109.4200697 -0.310595E+00 0.207E+00 0.00 1.0 T 21 -109.7704148 -0.350345E+00 0.141E+00 0.01 1.0 T 22 -109.7930685 -0.226537E-01 0.124E+00 0.01 1.0 T 23 -109.8608506 -0.677820E-01 0.992E-01 0.01 1.0 T 24 -109.8823058 -0.214553E-01 0.898E-01 0.00 1.0 T 25 -109.9322258 -0.499200E-01 0.691E-01 0.01 1.0 T 26 -109.9359587 -0.373289E-02 0.595E-01 0.01 1.0 T 27 -109.9070872 0.288715E-01 0.862E-01 0.00 1.0 T 28 -109.9403236 -0.332364E-01 0.615E-01 0.01 1.0 T 29 -109.9345543 0.576929E-02 0.622E-01 0.01 1.0 T 30 -109.9463196 -0.117653E-01 0.556E-01 0.01 1.0 T 31 -109.9610251 -0.147055E-01 0.435E-01 0.01 1.0 T 32 -109.9597335 0.129164E-02 0.429E-01 0.01 1.0 T 33 -109.9680542 -0.832069E-02 0.266E-01 0.01 1.0 T 34 -109.9710343 -0.298017E-02 0.181E-01 0.01 1.0 T 35 -109.9732781 -0.224380E-02 0.120E-01 0.01 1.0 T 36 -109.9697332 0.354488E-02 0.226E-01 0.01 1.0 T 37 -109.9719381 -0.220484E-02 0.169E-01 0.01 1.0 T 38 -109.9672379 0.470019E-02 0.280E-01 0.01 1.0 T 39 -109.9607693 0.646860E-02 0.396E-01 0.01 1.0 T 40 -109.9637139 -0.294458E-02 0.339E-01 0.01 1.0 T 41 -109.9655720 -0.185812E-02 0.312E-01 0.01 1.0 T 42 -109.9681210 -0.254898E-02 0.292E-01 0.01 1.0 T 43 -109.9682905 -0.169496E-03 0.295E-01 0.01 1.0 T 44 -109.9710346 -0.274418E-02 0.234E-01 0.01 1.0 T 45 -109.9726339 -0.159926E-02 0.180E-01 0.01 1.0 T 46 -109.9737988 -0.116486E-02 0.110E-01 0.01 1.0 T 47 -109.9719662 0.183257E-02 0.161E-01 0.01 1.0 T 48 -109.9737674 -0.180120E-02 0.102E-01 0.01 1.0 T 49 -109.9744505 -0.683155E-03 0.467E-02 0.01 1.0 T 50 -109.9744336 0.169035E-04 0.435E-02 0.01 1.0 T 51 -109.9745242 -0.905278E-04 0.284E-02 0.01 1.0 T 52 -109.9745769 -0.526909E-04 0.166E-02 0.01 1.0 T 53 -109.9745824 -0.551772E-05 0.120E-02 0.01 1.2 T 54 -109.9745850 -0.257939E-05 0.110E-02 0.01 1.3 T 55 -109.9745924 -0.742168E-05 0.695E-03 0.01 2.0 T 56 -109.9745952 -0.282809E-05 0.526E-03 0.01 2.7 T 57 -109.9745963 -0.114687E-05 0.398E-03 0.01 3.6 T 58 -109.9745969 -0.555917E-06 0.342E-03 0.01 4.1 T 59 -109.9745974 -0.501293E-06 0.292E-03 0.01 4.8 T 60 -109.9745977 -0.319433E-06 0.136E-03 0.01 10.4 T 61 -109.9745976 0.110792E-06 0.175E-03 0.01 8.1 T 62 -109.9745973 0.351811E-06 0.238E-03 0.01 6.0 T 63 -109.9745972 0.420023E-07 0.249E-03 0.01 5.7 T 64 -109.9745976 -0.339247E-06 0.173E-03 0.01 8.2 T 65 -109.9745978 -0.250168E-06 0.829E-04 0.01 17.1 T 66 -109.9745979 -0.405314E-07 0.553E-04 0.01 25.6 T SCC iter. ... 0 min, 1.642 sec gradient ... 0 min, 0.130 sec * total energy : -109.9631232 Eh change -0.7420954E-02 Eh gradient norm : 0.0093756 Eh/α predicted -0.2076822E-02 ( -72.01%) displ. norm : 0.5244241 α lambda -0.2693350E-02 maximum displ.: 0.1621678 α in ANC's #38, #42, #9, ... * RMSD in coord.: 1.5858885 α energy gain -0.9105549E-01 Eh generating ANC from exact Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.5040078455367322E-002 Lowest eigenvalues of input Hessian 0.010000 0.010939 0.013651 0.014025 0.014258 0.014342 0.014486 0.014632 0.014675 0.014694 0.014765 0.014823 0.014844 0.014848 0.014892 0.014919 0.014930 0.014947 Highest eigenvalues 0.384315 0.483685 0.493502 0.512733 0.671791 0.705777 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.8570144 -0.109857E+03 0.116E+00 0.01 0.0 T 2 -81.4213622 0.284357E+02 0.134E+01 0.04 1.0 T 3 -95.2794527 -0.138581E+02 0.101E+01 0.03 1.0 T 4 -106.5718970 -0.112924E+02 0.584E+00 0.06 1.0 T 5 -104.1244146 0.244748E+01 0.781E+00 0.04 1.0 T 6 -107.6672429 -0.354283E+01 0.470E+00 0.02 1.0 T 7 -108.9291293 -0.126189E+01 0.318E+00 0.02 1.0 T 8 -107.6217435 0.130739E+01 0.501E+00 0.03 1.0 T 9 -108.6073870 -0.985644E+00 0.364E+00 0.01 1.0 T 10 -108.1541493 0.453238E+00 0.419E+00 0.04 1.0 T 11 -108.4407571 -0.286608E+00 0.382E+00 0.03 1.0 T 12 -109.3822602 -0.941503E+00 0.234E+00 0.01 1.0 T 13 -105.9268954 0.345536E+01 0.580E+00 0.07 1.0 T 14 -109.2774877 -0.335059E+01 0.263E+00 0.00 1.0 T 15 -109.6626298 -0.385142E+00 0.176E+00 0.02 1.0 T 16 -109.3832269 0.279403E+00 0.215E+00 0.01 1.0 T 17 -109.8570860 -0.473859E+00 0.107E+00 0.00 1.0 T 18 -109.9211579 -0.640719E-01 0.716E-01 0.01 1.0 T 19 -109.9138125 0.734535E-02 0.673E-01 0.01 1.0 T 20 -109.9222728 -0.846028E-02 0.658E-01 0.01 1.0 T 21 -109.8542358 0.680370E-01 0.106E+00 0.00 1.0 T 22 -109.7893637 0.648720E-01 0.124E+00 0.00 1.0 T 23 -109.7714080 0.179557E-01 0.132E+00 0.00 1.0 T 24 -109.9023083 -0.130900E+00 0.799E-01 0.01 1.0 T 25 -109.8994841 0.282425E-02 0.796E-01 0.00 1.0 T 26 -109.9097032 -0.102192E-01 0.759E-01 0.00 1.0 T 27 -109.9389306 -0.292273E-01 0.500E-01 0.01 1.0 T 28 -109.9584632 -0.195327E-01 0.392E-01 0.00 1.0 T 29 -109.9410811 0.173821E-01 0.530E-01 0.00 1.0 T 30 -109.9621783 -0.210971E-01 0.316E-01 0.00 1.0 T 31 -109.9572714 0.490687E-02 0.396E-01 0.00 1.0 T 32 -109.9588311 -0.155967E-02 0.372E-01 0.00 1.0 T 33 -109.9632339 -0.440278E-02 0.301E-01 0.00 1.0 T 34 -109.9642485 -0.101461E-02 0.281E-01 0.00 1.0 T 35 -109.9640309 0.217526E-03 0.284E-01 0.00 1.0 T 36 -109.9642535 -0.222600E-03 0.277E-01 0.00 1.0 T 37 -109.9660322 -0.177861E-02 0.244E-01 0.00 1.0 T 38 -109.9702222 -0.419003E-02 0.125E-01 0.01 1.0 T 39 -109.9691132 0.110901E-02 0.177E-01 0.01 1.0 T 40 -109.9681741 0.939080E-03 0.196E-01 0.01 1.0 T 41 -109.9694346 -0.126048E-02 0.158E-01 0.01 1.0 T 42 -109.9707429 -0.130829E-02 0.963E-02 0.01 1.0 T 43 -109.9709741 -0.231230E-03 0.782E-02 0.01 1.0 T 44 -109.9712182 -0.244066E-03 0.588E-02 0.01 1.0 T 45 -109.9713338 -0.115600E-03 0.419E-02 0.01 1.0 T 46 -109.9711778 0.155961E-03 0.537E-02 0.01 1.0 T 47 -109.9713007 -0.122900E-03 0.401E-02 0.01 1.0 T 48 -109.9714121 -0.111430E-03 0.242E-02 0.01 1.0 T 49 -109.9714280 -0.158786E-04 0.236E-02 0.01 1.0 T 50 -109.9714542 -0.261542E-04 0.180E-02 0.01 1.0 T 51 -109.9714521 0.209876E-05 0.161E-02 0.01 1.0 T 52 -109.9714599 -0.779727E-05 0.139E-02 0.01 1.0 T 53 -109.9714686 -0.876446E-05 0.959E-03 0.01 1.5 T 54 -109.9714688 -0.190229E-06 0.960E-03 0.01 1.5 T 55 -109.9714705 -0.171684E-05 0.772E-03 0.01 1.8 T 56 -109.9714725 -0.199293E-05 0.593E-03 0.01 2.4 T 57 -109.9714750 -0.249415E-05 0.391E-03 0.01 3.6 T 58 -109.9714750 0.462149E-07 0.423E-03 0.01 3.3 T 59 -109.9714755 -0.519028E-06 0.303E-03 0.01 4.7 T 60 -109.9714756 -0.134542E-06 0.247E-03 0.01 5.7 T 61 -109.9714747 0.937930E-06 0.328E-03 0.01 4.3 T 62 -109.9714758 -0.110258E-05 0.177E-03 0.01 8.0 T 63 -109.9714760 -0.161573E-06 0.119E-03 0.01 11.8 T 64 -109.9714759 0.870028E-07 0.147E-03 0.01 9.6 T 65 -109.9714760 -0.131061E-06 0.975E-04 0.01 14.5 T 66 -109.9714760 0.643396E-09 0.960E-04 0.01 14.7 T SCC iter. ... 0 min, 1.642 sec gradient ... 0 min, 0.132 sec * total energy : -109.9603310 Eh change 0.2792164E-02 Eh gradient norm : 0.0071580 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.2155465 α lambda -0.9826503E-03 maximum displ.: 0.0699409 α in ANC's #56, #7, #63, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.9490918 -0.109949E+03 0.584E-01 0.01 0.0 T 2 -87.1776795 0.227714E+02 0.107E+01 0.02 1.0 T 3 -106.0913798 -0.189137E+02 0.619E+00 0.01 1.0 T 4 -107.0017094 -0.910330E+00 0.519E+00 0.03 1.0 T 5 -107.3938422 -0.392133E+00 0.524E+00 0.03 1.0 T 6 -108.2483464 -0.854504E+00 0.424E+00 0.04 1.0 T 7 -108.4232717 -0.174925E+00 0.374E+00 0.01 1.0 T 8 -108.7417125 -0.318441E+00 0.341E+00 0.00 1.0 T 9 -108.6406454 0.101067E+00 0.335E+00 0.02 1.0 T 10 -109.3578276 -0.717182E+00 0.252E+00 0.00 1.0 T 11 -109.4764413 -0.118614E+00 0.238E+00 0.01 1.0 T 12 -108.8892195 0.587222E+00 0.289E+00 0.00 1.0 T 13 -109.8201217 -0.930902E+00 0.116E+00 0.00 1.0 T 14 -109.4393903 0.380731E+00 0.190E+00 0.01 1.0 T 15 -109.7107259 -0.271336E+00 0.132E+00 0.00 1.0 T 16 -109.8225191 -0.111793E+00 0.114E+00 0.01 1.0 T 17 -109.8177907 0.472840E-02 0.111E+00 0.00 1.0 T 18 -109.8754466 -0.576559E-01 0.872E-01 0.01 1.0 T 19 -109.8117792 0.636673E-01 0.106E+00 0.00 1.0 T 20 -109.8299963 -0.182170E-01 0.101E+00 0.00 1.0 T 21 -109.8179923 0.120040E-01 0.103E+00 0.01 1.0 T 22 -109.9564399 -0.138448E+00 0.414E-01 0.01 1.0 T 23 -109.9650947 -0.865480E-02 0.297E-01 0.01 1.0 T 24 -109.9599473 0.514745E-02 0.390E-01 0.01 1.0 T 25 -109.9599325 0.147351E-04 0.385E-01 0.01 1.0 T 26 -109.9606902 -0.757679E-03 0.376E-01 0.01 1.0 T 27 -109.9611336 -0.443398E-03 0.363E-01 0.01 1.0 T 28 -109.9585924 0.254119E-02 0.367E-01 0.01 1.0 T 29 -109.9567972 0.179521E-02 0.412E-01 0.01 1.0 T 30 -109.9628280 -0.603084E-02 0.348E-01 0.01 1.0 T 31 -109.9668030 -0.397498E-02 0.296E-01 0.01 1.0 T 32 -109.9694541 -0.265110E-02 0.247E-01 0.01 1.0 T 33 -109.9673936 0.206052E-02 0.243E-01 0.01 1.0 T 34 -109.9735602 -0.616665E-02 0.109E-01 0.01 1.0 T 35 -109.9746929 -0.113268E-02 0.100E-01 0.01 1.0 T 36 -109.9736909 0.100198E-02 0.141E-01 0.00 1.0 T 37 -109.9711854 0.250551E-02 0.194E-01 0.00 1.0 T 38 -109.9733610 -0.217552E-02 0.139E-01 0.00 1.0 T 39 -109.9736959 -0.334964E-03 0.126E-01 0.00 1.0 T 40 -109.9735684 0.127506E-03 0.129E-01 0.00 1.0 T 41 -109.9740453 -0.476853E-03 0.112E-01 0.00 1.0 T 42 -109.9747080 -0.662725E-03 0.826E-02 0.01 1.0 T 43 -109.9749434 -0.235378E-03 0.703E-02 0.01 1.0 T 44 -109.9750688 -0.125408E-03 0.602E-02 0.01 1.0 T 45 -109.9750425 0.262777E-04 0.607E-02 0.01 1.0 T 46 -109.9752644 -0.221914E-03 0.380E-02 0.01 1.0 T 47 -109.9753100 -0.455526E-04 0.292E-02 0.01 1.0 T 48 -109.9753553 -0.453695E-04 0.206E-02 0.01 1.0 T 49 -109.9753729 -0.175728E-04 0.149E-02 0.01 1.0 T 50 -109.9753868 -0.139114E-04 0.751E-03 0.01 1.9 T 51 -109.9753888 -0.200848E-05 0.561E-03 0.01 2.5 T 52 -109.9753900 -0.114412E-05 0.360E-03 0.01 3.9 T 53 -109.9753900 0.885817E-08 0.313E-03 0.01 4.5 T 54 -109.9753905 -0.550998E-06 0.237E-03 0.01 6.0 T 55 -109.9753908 -0.232682E-06 0.179E-03 0.01 7.9 T 56 -109.9753898 0.927970E-06 0.333E-03 0.01 4.2 T 57 -109.9753890 0.778904E-06 0.425E-03 0.01 3.3 T 58 -109.9753896 -0.529666E-06 0.365E-03 0.01 3.9 T 59 -109.9753906 -0.101488E-05 0.217E-03 0.01 6.5 T 60 -109.9753910 -0.368859E-06 0.116E-03 0.01 12.2 T 61 -109.9753910 -0.596363E-07 0.712E-04 0.01 19.9 T 62 -109.9753910 -0.264764E-07 0.463E-04 0.01 30.6 T SCC iter. ... 0 min, 1.717 sec gradient ... 0 min, 0.132 sec * total energy : -109.9642302 Eh change -0.3899260E-02 Eh gradient norm : 0.0065015 Eh/α predicted -0.5147710E-03 ( -86.80%) displ. norm : 0.9119800 α lambda -0.4085524E-02 maximum displ.: 0.3003311 α in ANC's #56, #7, #57, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.4260537 -0.109426E+03 0.248E+00 0.02 0.0 T 2 -17.9123926 0.915137E+02 0.183E+01 0.06 1.0 T 3 -86.9639079 -0.690515E+02 0.120E+01 0.09 1.0 T 4 -86.3313962 0.632512E+00 0.110E+01 0.04 1.0 T 5 -98.0101300 -0.116787E+02 0.896E+00 0.01 1.0 T 6 -106.0164924 -0.800636E+01 0.716E+00 0.04 1.0 T 7 -102.9626746 0.305382E+01 0.646E+00 0.00 1.0 T 8 -104.4792972 -0.151662E+01 0.741E+00 0.01 1.0 T 9 -108.7804360 -0.430114E+01 0.376E+00 0.02 1.0 T 10 -106.4312000 0.234924E+01 0.592E+00 0.00 1.0 T 11 -106.9835334 -0.552333E+00 0.540E+00 0.02 1.0 T 12 -105.9327157 0.105082E+01 0.637E+00 0.04 1.0 T 13 -107.9911011 -0.205839E+01 0.443E+00 0.02 1.0 T 14 -108.9547179 -0.963617E+00 0.303E+00 0.03 1.0 T 15 -109.0251145 -0.703966E-01 0.272E+00 0.00 1.0 T 16 -108.9131824 0.111932E+00 0.326E+00 0.00 1.0 T 17 -109.0486218 -0.135439E+00 0.302E+00 0.01 1.0 T 18 -109.2394211 -0.190799E+00 0.276E+00 0.02 1.0 T 19 -108.6672850 0.572136E+00 0.367E+00 0.01 1.0 T 20 -109.0949928 -0.427708E+00 0.310E+00 0.02 1.0 T 21 -108.9577120 0.137281E+00 0.326E+00 0.01 1.0 T 22 -109.7672653 -0.809553E+00 0.156E+00 0.00 1.0 T 23 -109.7402233 0.270420E-01 0.149E+00 0.01 1.0 T 24 -109.8940419 -0.153819E+00 0.113E+00 0.01 1.0 T 25 -109.7589382 0.135104E+00 0.157E+00 0.00 1.0 T 26 -109.8563892 -0.974510E-01 0.126E+00 0.01 1.0 T 27 -109.7958099 0.605793E-01 0.147E+00 0.01 1.0 T 28 -109.9297983 -0.133988E+00 0.848E-01 0.00 1.0 T 29 -109.9332653 -0.346704E-02 0.801E-01 0.00 1.0 T 30 -109.9201438 0.131215E-01 0.847E-01 0.00 1.0 T 31 -109.9437932 -0.236495E-01 0.669E-01 0.00 1.0 T 32 -109.9368937 0.689951E-02 0.772E-01 0.00 1.0 T 33 -109.9605409 -0.236471E-01 0.574E-01 0.00 1.0 T 34 -109.9264524 0.340884E-01 0.837E-01 0.01 1.0 T 35 -109.8757679 0.506845E-01 0.108E+00 0.01 1.0 T 36 -109.9695880 -0.938201E-01 0.475E-01 0.00 1.0 T 37 -109.9732633 -0.367531E-02 0.434E-01 0.00 1.0 T 38 -109.9745421 -0.127874E-02 0.404E-01 0.00 1.0 T 39 -109.9768065 -0.226447E-02 0.376E-01 0.00 1.0 T 40 -109.9818635 -0.505698E-02 0.306E-01 0.00 1.0 T 41 -109.9854639 -0.360041E-02 0.208E-01 0.00 1.0 T 42 -109.9866877 -0.122376E-02 0.160E-01 0.00 1.0 T 43 -109.9860719 0.615794E-03 0.156E-01 0.00 1.0 T 44 -109.9844550 0.161691E-02 0.194E-01 0.00 1.0 T 45 -109.9846839 -0.228899E-03 0.196E-01 0.01 1.0 T 46 -109.9860223 -0.133844E-02 0.165E-01 0.00 1.0 T 47 -109.9853882 0.634060E-03 0.177E-01 0.00 1.0 T 48 -109.9819704 0.341786E-02 0.248E-01 0.00 1.0 T 49 -109.9842292 -0.225883E-02 0.201E-01 0.00 1.0 T 50 -109.9852370 -0.100778E-02 0.177E-01 0.00 1.0 T 51 -109.9857361 -0.499078E-03 0.162E-01 0.00 1.0 T 52 -109.9874785 -0.174241E-02 0.100E-01 0.00 1.0 T 53 -109.9881461 -0.667563E-03 0.588E-02 0.00 1.0 T 54 -109.9880620 0.840641E-04 0.680E-02 0.00 1.0 T 55 -109.9879460 0.115991E-03 0.749E-02 0.00 1.0 T 56 -109.9875889 0.357120E-03 0.927E-02 0.00 1.0 T 57 -109.9876100 -0.211003E-04 0.911E-02 0.00 1.0 T 58 -109.9877428 -0.132800E-03 0.827E-02 0.00 1.0 T 59 -109.9877809 -0.380996E-04 0.803E-02 0.00 1.0 T 60 -109.9882296 -0.448687E-03 0.447E-02 0.00 1.0 T 61 -109.9884402 -0.210622E-03 0.129E-02 0.00 1.1 T 62 -109.9884409 -0.678819E-06 0.130E-02 0.00 1.1 T 63 -109.9884464 -0.550939E-05 0.109E-02 0.00 1.3 T 64 -109.9884495 -0.317540E-05 0.910E-03 0.00 1.6 T 65 -109.9884550 -0.548222E-05 0.488E-03 0.00 2.9 T 66 -109.9884510 0.404878E-05 0.764E-03 0.00 1.9 T 67 -109.9884539 -0.291640E-05 0.532E-03 0.00 2.7 T 68 -109.9884559 -0.200554E-05 0.331E-03 0.00 4.3 T 69 -109.9884553 0.576630E-06 0.374E-03 0.00 3.8 T 70 -109.9884549 0.416395E-06 0.421E-03 0.00 3.4 T 71 -109.9884568 -0.183978E-05 0.885E-04 0.00 16.0 T 72 -109.9884568 -0.409900E-07 0.677E-04 0.00 20.9 T 73 -109.9884567 0.134626E-06 0.123E-03 0.00 11.5 T 74 -109.9884567 -0.269391E-07 0.121E-03 0.00 11.7 T 75 -109.9884568 -0.872619E-07 0.889E-04 0.00 15.9 T SCC iter. ... 0 min, 1.864 sec gradient ... 0 min, 0.130 sec * total energy : -109.9773551 Eh change -0.1312490E-01 Eh gradient norm : 0.0045625 Eh/α predicted -0.3741936E-02 ( -71.49%) displ. norm : 0.8747877 α lambda -0.3243386E-02 maximum displ.: 0.2905748 α in ANC's #56, #36, #7, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.3837203 -0.109384E+03 0.235E+00 0.01 0.0 T 2 -7.2098156 0.102174E+03 0.190E+01 0.07 1.0 T 3 -93.9601298 -0.867503E+02 0.113E+01 0.03 1.0 T 4 -92.0268242 0.193331E+01 0.101E+01 0.03 1.0 T 5 -101.3217337 -0.929491E+01 0.925E+00 0.06 1.0 T 6 -106.1871150 -0.486538E+01 0.635E+00 0.03 1.0 T 7 -104.9403203 0.124679E+01 0.629E+00 0.02 1.0 T 8 -106.5492619 -0.160894E+01 0.605E+00 0.03 1.0 T 9 -107.3852873 -0.836025E+00 0.562E+00 0.03 1.0 T 10 -106.3113773 0.107391E+01 0.569E+00 0.02 1.0 T 11 -108.0426617 -0.173128E+01 0.452E+00 0.02 1.0 T 12 -105.0009465 0.304172E+01 0.653E+00 0.02 1.0 T 13 -108.2368833 -0.323594E+01 0.406E+00 0.02 1.0 T 14 -109.0412096 -0.804326E+00 0.306E+00 0.01 1.0 T 15 -109.4175242 -0.376315E+00 0.239E+00 0.01 1.0 T 16 -109.4888087 -0.712844E-01 0.225E+00 0.01 1.0 T 17 -109.5523864 -0.635777E-01 0.203E+00 0.01 1.0 T 18 -109.7387617 -0.186375E+00 0.146E+00 0.01 1.0 T 19 -109.4619942 0.276767E+00 0.236E+00 0.00 1.0 T 20 -109.8684579 -0.406464E+00 0.110E+00 0.01 1.0 T 21 -109.6872252 0.181233E+00 0.188E+00 0.00 1.0 T 22 -109.7358726 -0.486475E-01 0.170E+00 0.02 1.0 T 23 -109.7364975 -0.624933E-03 0.170E+00 0.02 1.0 T 24 -109.3940488 0.342449E+00 0.255E+00 0.00 1.0 T 25 -109.6848682 -0.290819E+00 0.183E+00 0.01 1.0 T 26 -109.6951381 -0.102699E-01 0.173E+00 0.02 1.0 T 27 -109.6428329 0.523053E-01 0.190E+00 0.02 1.0 T 28 -109.7259274 -0.830946E-01 0.169E+00 0.02 1.0 T 29 -109.5242118 0.201716E+00 0.212E+00 0.02 1.0 T 30 -109.3239329 0.200279E+00 0.257E+00 0.03 1.0 T 31 -109.4250246 -0.101092E+00 0.234E+00 0.03 1.0 T 32 -109.6784964 -0.253472E+00 0.175E+00 0.02 1.0 T 33 -109.7711564 -0.926600E-01 0.143E+00 0.02 1.0 T 34 -109.8814729 -0.110316E+00 0.101E+00 0.02 1.0 T 35 -109.8685107 0.129621E-01 0.107E+00 0.01 1.0 T 36 -109.8622723 0.623839E-02 0.110E+00 0.01 1.0 T 37 -109.8862079 -0.239356E-01 0.100E+00 0.01 1.0 T 38 -109.9031034 -0.168955E-01 0.939E-01 0.01 1.0 T 39 -109.9214356 -0.183323E-01 0.834E-01 0.01 1.0 T 40 -109.9737330 -0.522973E-01 0.446E-01 0.00 1.0 T 41 -109.9918980 -0.181651E-01 0.186E-01 0.01 1.0 T 42 -109.9916837 0.214349E-03 0.199E-01 0.01 1.0 T 43 -109.9928041 -0.112046E-02 0.154E-01 0.01 1.0 T 44 -109.9916149 0.118923E-02 0.183E-01 0.01 1.0 T 45 -109.9931209 -0.150600E-02 0.135E-01 0.01 1.0 T 46 -109.9933560 -0.235080E-03 0.125E-01 0.01 1.0 T 47 -109.9933270 0.289734E-04 0.116E-01 0.01 1.0 T 48 -109.9937293 -0.402259E-03 0.103E-01 0.01 1.0 T 49 -109.9939923 -0.263068E-03 0.845E-02 0.01 1.0 T 50 -109.9940519 -0.595417E-04 0.814E-02 0.01 1.0 T 51 -109.9936009 0.451029E-03 0.105E-01 0.01 1.0 T 52 -109.9922334 0.136750E-02 0.151E-01 0.00 1.0 T 53 -109.9929927 -0.759312E-03 0.124E-01 0.01 1.0 T 54 -109.9940112 -0.101857E-02 0.765E-02 0.01 1.0 T 55 -109.9944773 -0.466059E-03 0.392E-02 0.01 1.0 T 56 -109.9945907 -0.113392E-03 0.207E-02 0.01 1.0 T 57 -109.9946082 -0.174555E-04 0.125E-02 0.01 1.1 T 58 -109.9946019 0.624616E-05 0.141E-02 0.01 1.0 T 59 -109.9945968 0.509011E-05 0.151E-02 0.01 1.0 T 60 -109.9946213 -0.245106E-04 0.346E-03 0.01 4.1 T 61 -109.9946219 -0.572636E-06 0.238E-03 0.01 5.9 T 62 -109.9946198 0.208664E-05 0.500E-03 0.01 2.8 T 63 -109.9946210 -0.121938E-05 0.380E-03 0.01 3.7 T 64 -109.9946219 -0.822631E-06 0.229E-03 0.01 6.2 T 65 -109.9946203 0.158291E-05 0.450E-03 0.01 3.1 T 66 -109.9946199 0.402270E-06 0.497E-03 0.01 2.8 T 67 -109.9946213 -0.144992E-05 0.323E-03 0.01 4.4 T 68 -109.9946223 -0.991024E-06 0.672E-04 0.01 21.0 T 69 -109.9946222 0.113869E-06 0.119E-03 0.01 11.9 T 70 -109.9946223 -0.934171E-07 0.738E-04 0.01 19.2 T SCC iter. ... 0 min, 1.743 sec gradient ... 0 min, 0.131 sec * total energy : -109.9836560 Eh change -0.6300891E-02 Eh gradient norm : 0.0057900 Eh/α predicted -0.2862697E-02 ( -54.57%) displ. norm : 0.8323510 α lambda -0.2682668E-02 maximum displ.: 0.2764780 α in ANC's #56, #36, #7, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.3883459 -0.109388E+03 0.223E+00 0.02 0.0 T 2 -11.0234824 0.983649E+02 0.187E+01 0.01 1.0 T 3 -87.7867044 -0.767632E+02 0.138E+01 0.01 1.0 T 4 -98.6497057 -0.108630E+02 0.963E+00 0.05 1.0 T 5 -93.4007114 0.524899E+01 0.104E+01 0.08 1.0 T 6 -108.3183542 -0.149176E+02 0.408E+00 0.02 1.0 T 7 -104.5582768 0.376008E+01 0.721E+00 0.01 1.0 T 8 -106.8560193 -0.229774E+01 0.570E+00 0.01 1.0 T 9 -106.8711169 -0.150975E-01 0.597E+00 0.04 1.0 T 10 -107.7003179 -0.829201E+00 0.465E+00 0.03 1.0 T 11 -105.9581925 0.174213E+01 0.653E+00 0.03 1.0 T 12 -108.2479162 -0.228972E+01 0.435E+00 0.02 1.0 T 13 -107.1584521 0.108946E+01 0.581E+00 0.00 1.0 T 14 -109.2347724 -0.207632E+01 0.280E+00 0.01 1.0 T 15 -108.3762039 0.858568E+00 0.381E+00 0.00 1.0 T 16 -108.8212795 -0.445076E+00 0.329E+00 0.03 1.0 T 17 -109.3801064 -0.558827E+00 0.241E+00 0.00 1.0 T 18 -109.0984500 0.281656E+00 0.298E+00 0.00 1.0 T 19 -108.5008627 0.597587E+00 0.349E+00 0.01 1.0 T 20 -109.0557168 -0.554854E+00 0.270E+00 0.01 1.0 T 21 -108.8603685 0.195348E+00 0.296E+00 0.00 1.0 T 22 -109.7019377 -0.841569E+00 0.182E+00 0.00 1.0 T 23 -109.7756316 -0.736939E-01 0.159E+00 0.00 1.0 T 24 -109.7883215 -0.126900E-01 0.159E+00 0.01 1.0 T 25 -109.8150200 -0.266985E-01 0.147E+00 0.00 1.0 T 26 -109.7954399 0.195801E-01 0.150E+00 0.00 1.0 T 27 -109.7954623 -0.224023E-04 0.150E+00 0.00 1.0 T 28 -109.7896189 0.584335E-02 0.154E+00 0.00 1.0 T 29 -109.7936850 -0.406608E-02 0.153E+00 0.00 1.0 T 30 -109.8610053 -0.673203E-01 0.127E+00 0.00 1.0 T 31 -109.7714582 0.895471E-01 0.153E+00 0.00 1.0 T 32 -109.5207740 0.250684E+00 0.215E+00 0.01 1.0 T 33 -109.6503856 -0.129612E+00 0.183E+00 0.01 1.0 T 34 -109.8330640 -0.182678E+00 0.130E+00 0.00 1.0 T 35 -109.9255566 -0.924926E-01 0.916E-01 0.01 1.0 T 36 -109.9508779 -0.253213E-01 0.742E-01 0.00 1.0 T 37 -109.9845199 -0.336419E-01 0.430E-01 0.01 1.0 T 38 -109.9657242 0.187957E-01 0.560E-01 0.01 1.0 T 39 -109.9648891 0.835090E-03 0.560E-01 0.01 1.0 T 40 -109.9674650 -0.257594E-02 0.541E-01 0.01 1.0 T 41 -109.9658368 0.162829E-02 0.553E-01 0.01 1.0 T 42 -109.9537195 0.121173E-01 0.632E-01 0.00 1.0 T 43 -109.9427212 0.109983E-01 0.684E-01 0.00 1.0 T 44 -109.9692709 -0.265498E-01 0.510E-01 0.01 1.0 T 45 -109.9913934 -0.221225E-01 0.299E-01 0.01 1.0 T 46 -109.9905195 0.873939E-03 0.313E-01 0.01 1.0 T 47 -109.9915248 -0.100534E-02 0.289E-01 0.01 1.0 T 48 -109.9894544 0.207046E-02 0.309E-01 0.01 1.0 T 49 -109.9961674 -0.671303E-02 0.175E-01 0.01 1.0 T 50 -109.9960423 0.125101E-03 0.179E-01 0.01 1.0 T 51 -109.9942829 0.175938E-02 0.206E-01 0.01 1.0 T 52 -109.9955566 -0.127372E-02 0.178E-01 0.01 1.0 T 53 -109.9946850 0.871631E-03 0.201E-01 0.01 1.0 T 54 -109.9933228 0.136223E-02 0.227E-01 0.01 1.0 T 55 -109.9967120 -0.338925E-02 0.139E-01 0.01 1.0 T 56 -109.9977273 -0.101525E-02 0.102E-01 0.01 1.0 T 57 -109.9984341 -0.706837E-03 0.610E-02 0.01 1.0 T 58 -109.9985832 -0.149049E-03 0.472E-02 0.01 1.0 T 59 -109.9986415 -0.583558E-04 0.420E-02 0.01 1.0 T 60 -109.9986053 0.362063E-04 0.444E-02 0.01 1.0 T 61 -109.9988043 -0.198951E-03 0.141E-02 0.01 1.0 T 62 -109.9987941 0.102173E-04 0.179E-02 0.01 1.0 T 63 -109.9988127 -0.186199E-04 0.118E-02 0.01 1.2 T 64 -109.9988196 -0.687651E-05 0.787E-03 0.01 1.8 T 65 -109.9988237 -0.419226E-05 0.452E-03 0.01 3.1 T 66 -109.9988247 -0.977056E-06 0.404E-03 0.01 3.5 T 67 -109.9988245 0.261037E-06 0.386E-03 0.01 3.7 T 68 -109.9988258 -0.137879E-05 0.154E-03 0.01 9.2 T 69 -109.9988257 0.994524E-07 0.177E-03 0.01 8.0 T 70 -109.9988260 -0.233500E-06 0.833E-04 0.01 17.0 T 71 -109.9988256 0.357198E-06 0.195E-03 0.01 7.2 T 72 -109.9988257 -0.461045E-07 0.183E-03 0.01 7.7 T 73 -109.9988259 -0.233226E-06 0.107E-03 0.01 13.2 T 74 -109.9988258 0.681268E-07 0.133E-03 0.01 10.6 T 75 -109.9988260 -0.198152E-06 0.249E-04 0.01 56.8 T SCC iter. ... 0 min, 1.860 sec gradient ... 0 min, 0.130 sec * total energy : -109.9879330 Eh change -0.4276952E-02 Eh gradient norm : 0.0079866 Eh/α predicted -0.2270619E-02 ( -46.91%) displ. norm : 0.8552304 α lambda -0.2916937E-02 maximum displ.: 0.2813320 α in ANC's #56, #36, #7, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.4817309 -0.109482E+03 0.210E+00 0.01 0.0 T 2 -31.7024466 0.777793E+02 0.172E+01 0.10 1.0 T 3 -85.6724980 -0.539701E+02 0.144E+01 0.01 1.0 T 4 -98.6776226 -0.130051E+02 0.901E+00 0.05 1.0 T 5 -97.2136941 0.146393E+01 0.960E+00 0.03 1.0 T 6 -106.5054746 -0.929178E+01 0.511E+00 0.06 1.0 T 7 -106.8807956 -0.375321E+00 0.577E+00 0.05 1.0 T 8 -105.4335203 0.144728E+01 0.635E+00 0.02 1.0 T 9 -101.9521013 0.348142E+01 0.839E+00 0.03 1.0 T 10 -102.5089363 -0.556835E+00 0.774E+00 0.00 1.0 T 11 -106.5838409 -0.407490E+01 0.572E+00 0.04 1.0 T 12 -105.6137342 0.970107E+00 0.610E+00 0.05 1.0 T 13 -104.2023685 0.141137E+01 0.651E+00 0.01 1.0 T 14 -107.0240435 -0.282167E+01 0.557E+00 0.01 1.0 T 15 -108.7707328 -0.174669E+01 0.379E+00 0.01 1.0 T 16 -108.9078571 -0.137124E+00 0.364E+00 0.02 1.0 T 17 -109.0797416 -0.171885E+00 0.359E+00 0.01 1.0 T 18 -109.1167107 -0.369690E-01 0.321E+00 0.04 1.0 T 19 -108.6515660 0.465145E+00 0.378E+00 0.02 1.0 T 20 -109.2753663 -0.623800E+00 0.287E+00 0.02 1.0 T 21 -108.9891415 0.286225E+00 0.327E+00 0.02 1.0 T 22 -109.3033010 -0.314160E+00 0.282E+00 0.02 1.0 T 23 -108.9732774 0.330024E+00 0.317E+00 0.01 1.0 T 24 -109.6867848 -0.713507E+00 0.186E+00 0.01 1.0 T 25 -109.7228001 -0.360152E-01 0.164E+00 0.00 1.0 T 26 -109.6281953 0.946047E-01 0.189E+00 0.01 1.0 T 27 -109.7712610 -0.143066E+00 0.156E+00 0.01 1.0 T 28 -109.7183224 0.529386E-01 0.165E+00 0.00 1.0 T 29 -109.8779514 -0.159629E+00 0.119E+00 0.00 1.0 T 30 -109.6473992 0.230552E+00 0.194E+00 0.00 1.0 T 31 -109.6212107 0.261885E-01 0.205E+00 0.00 1.0 T 32 -109.6730003 -0.517896E-01 0.194E+00 0.00 1.0 T 33 -109.7280019 -0.550015E-01 0.179E+00 0.01 1.0 T 34 -109.8323108 -0.104309E+00 0.143E+00 0.01 1.0 T 35 -109.8618894 -0.295786E-01 0.126E+00 0.00 1.0 T 36 -109.7718625 0.900270E-01 0.153E+00 0.00 1.0 T 37 -109.9232053 -0.151343E+00 0.941E-01 0.00 1.0 T 38 -109.9319056 -0.870028E-02 0.850E-01 0.00 1.0 T 39 -109.9508893 -0.189837E-01 0.754E-01 0.01 1.0 T 40 -109.9188054 0.320839E-01 0.875E-01 0.00 1.0 T 41 -109.9197454 -0.940056E-03 0.870E-01 0.00 1.0 T 42 -109.9183040 0.144143E-02 0.879E-01 0.00 1.0 T 43 -109.8913228 0.269812E-01 0.100E+00 0.00 1.0 T 44 -109.8991469 -0.782415E-02 0.983E-01 0.00 1.0 T 45 -109.8993364 -0.189473E-03 0.982E-01 0.00 1.0 T 46 -109.8946311 0.470530E-02 0.100E+00 0.00 1.0 T 47 -109.9287673 -0.341362E-01 0.824E-01 0.00 1.0 T 48 -109.9554273 -0.266600E-01 0.668E-01 0.00 1.0 T 49 -109.9680780 -0.126507E-01 0.569E-01 0.00 1.0 T 50 -109.9728419 -0.476381E-02 0.538E-01 0.00 1.0 T 51 -109.9689877 0.385413E-02 0.546E-01 0.00 1.0 T 52 -109.9862894 -0.173017E-01 0.395E-01 0.00 1.0 T 53 -109.9955151 -0.922570E-02 0.282E-01 0.00 1.0 T 54 -109.9995202 -0.400516E-02 0.221E-01 0.00 1.0 T 55 -110.0010880 -0.156778E-02 0.195E-01 0.00 1.0 T 56 -110.0012427 -0.154693E-03 0.200E-01 0.00 1.0 T 57 -110.0020764 -0.833673E-03 0.176E-01 0.00 1.0 T 58 -110.0045797 -0.250331E-02 0.884E-02 0.00 1.0 T 59 -110.0047031 -0.123435E-03 0.799E-02 0.00 1.0 T 60 -110.0049143 -0.211177E-03 0.657E-02 0.00 1.0 T 61 -110.0050371 -0.122777E-03 0.503E-02 0.00 1.0 T 62 -110.0050897 -0.526236E-04 0.424E-02 0.00 1.0 T 63 -110.0050324 0.573026E-04 0.452E-02 0.00 1.0 T 64 -110.0050862 -0.538416E-04 0.399E-02 0.00 1.0 T 65 -110.0051056 -0.193301E-04 0.360E-02 0.00 1.0 T 66 -110.0051643 -0.586773E-04 0.268E-02 0.00 1.0 T 67 -110.0051557 0.857589E-05 0.273E-02 0.00 1.0 T 68 -110.0052147 -0.590614E-04 0.144E-02 0.00 1.0 T 69 -110.0052272 -0.124720E-04 0.100E-02 0.00 1.4 T 70 -110.0052255 0.171064E-05 0.107E-02 0.00 1.3 T 71 -110.0052322 -0.667260E-05 0.719E-03 0.00 2.0 T 72 -110.0052362 -0.400989E-05 0.345E-03 0.00 4.1 T 73 -110.0052372 -0.103048E-05 0.189E-03 0.00 7.5 T 74 -110.0052373 -0.118265E-06 0.121E-03 0.00 11.7 T 75 -110.0052374 -0.447079E-07 0.107E-03 0.00 13.2 T 76 -110.0052373 0.859723E-07 0.142E-03 0.00 10.0 T 77 -110.0052374 -0.100485E-06 0.869E-04 0.00 16.3 T 78 -110.0052374 -0.399254E-07 0.582E-04 0.00 24.3 T SCC iter. ... 0 min, 1.959 sec gradient ... 0 min, 0.133 sec * total energy : -109.9943303 Eh change -0.6397295E-02 Eh gradient norm : 0.0102706 Eh/α predicted -0.2525218E-02 ( -60.53%) displ. norm : 0.8769804 α lambda -0.3796037E-02 maximum displ.: 0.2730909 α in ANC's #56, #36, #53, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.5405256 -0.109541E+03 0.207E+00 0.00 0.0 T 2 -57.4404050 0.521001E+02 0.158E+01 0.03 1.0 T 3 -83.5030546 -0.260626E+02 0.137E+01 0.03 1.0 T 4 -90.5772980 -0.707424E+01 0.112E+01 0.10 1.0 T 5 -103.7397626 -0.131625E+02 0.723E+00 0.03 1.0 T 6 -105.9322772 -0.219251E+01 0.697E+00 0.04 1.0 T 7 -106.7566097 -0.824332E+00 0.559E+00 0.04 1.0 T 8 -103.2158620 0.354075E+01 0.812E+00 0.00 1.0 T 9 -107.7914627 -0.457560E+01 0.448E+00 0.01 1.0 T 10 -106.8142373 0.977225E+00 0.608E+00 0.05 1.0 T 11 -107.2977851 -0.483548E+00 0.494E+00 0.02 1.0 T 12 -108.9001956 -0.160241E+01 0.322E+00 0.01 1.0 T 13 -105.3938798 0.350632E+01 0.627E+00 0.01 1.0 T 14 -108.5456715 -0.315179E+01 0.390E+00 0.02 1.0 T 15 -105.4993362 0.304634E+01 0.613E+00 0.09 1.0 T 16 -109.7868763 -0.428754E+01 0.170E+00 0.02 1.0 T 17 -109.1364193 0.650457E+00 0.288E+00 0.00 1.0 T 18 -109.3082198 -0.171800E+00 0.267E+00 0.00 1.0 T 19 -109.1655701 0.142650E+00 0.299E+00 0.01 1.0 T 20 -109.1896971 -0.241270E-01 0.291E+00 0.01 1.0 T 21 -109.2206411 -0.309440E-01 0.279E+00 0.01 1.0 T 22 -109.1755712 0.450698E-01 0.266E+00 0.00 1.0 T 23 -109.2317083 -0.561370E-01 0.258E+00 0.00 1.0 T 24 -109.2571759 -0.254676E-01 0.259E+00 0.00 1.0 T 25 -108.9123178 0.344858E+00 0.322E+00 0.02 1.0 T 26 -109.0663060 -0.153988E+00 0.299E+00 0.01 1.0 T 27 -109.7275445 -0.661239E+00 0.170E+00 0.01 1.0 T 28 -109.9199405 -0.192396E+00 0.131E+00 0.01 1.0 T 29 -109.7139564 0.205984E+00 0.185E+00 0.01 1.0 T 30 -109.8495684 -0.135612E+00 0.136E+00 0.01 1.0 T 31 -109.9346644 -0.850961E-01 0.108E+00 0.01 1.0 T 32 -109.9207442 0.139202E-01 0.110E+00 0.01 1.0 T 33 -109.9453344 -0.245903E-01 0.999E-01 0.01 1.0 T 34 -109.8594998 0.858347E-01 0.135E+00 0.00 1.0 T 35 -109.8567576 0.274216E-02 0.133E+00 0.01 1.0 T 36 -109.9404026 -0.836450E-01 0.990E-01 0.00 1.0 T 37 -109.9591711 -0.187685E-01 0.896E-01 0.00 1.0 T 38 -109.9857482 -0.265771E-01 0.683E-01 0.00 1.0 T 39 -109.9950308 -0.928255E-02 0.560E-01 0.00 1.0 T 40 -109.9629802 0.320505E-01 0.832E-01 0.00 1.0 T 41 -109.9166287 0.463516E-01 0.107E+00 0.00 1.0 T 42 -109.8581198 0.585088E-01 0.129E+00 0.00 1.0 T 43 -109.8744329 -0.163130E-01 0.122E+00 0.00 1.0 T 44 -109.9205080 -0.460751E-01 0.100E+00 0.00 1.0 T 45 -109.9671169 -0.466089E-01 0.722E-01 0.00 1.0 T 46 -109.9852706 -0.181537E-01 0.581E-01 0.00 1.0 T 47 -109.9656279 0.196427E-01 0.721E-01 0.00 1.0 T 48 -109.9888206 -0.231928E-01 0.531E-01 0.00 1.0 T 49 -110.0005244 -0.117038E-01 0.401E-01 0.00 1.0 T 50 -110.0082797 -0.775526E-02 0.305E-01 0.00 1.0 T 51 -110.0106502 -0.237055E-02 0.260E-01 0.00 1.0 T 52 -110.0079771 0.267313E-02 0.299E-01 0.00 1.0 T 53 -110.0106826 -0.270550E-02 0.253E-01 0.00 1.0 T 54 -110.0122660 -0.158345E-02 0.222E-01 0.00 1.0 T 55 -110.0148481 -0.258207E-02 0.152E-01 0.00 1.0 T 56 -110.0160682 -0.122010E-02 0.987E-02 0.00 1.0 T 57 -110.0159957 0.725134E-04 0.105E-01 0.00 1.0 T 58 -110.0161582 -0.162552E-03 0.989E-02 0.00 1.0 T 59 -110.0161281 0.301067E-04 0.987E-02 0.00 1.0 T 60 -110.0164342 -0.306038E-03 0.794E-02 0.00 1.0 T 61 -110.0166144 -0.180216E-03 0.659E-02 0.00 1.0 T 62 -110.0167905 -0.176143E-03 0.487E-02 0.00 1.0 T 63 -110.0170038 -0.213260E-03 0.178E-02 0.00 1.0 T 64 -110.0170246 -0.208068E-04 0.114E-02 0.00 1.2 T 65 -110.0169967 0.279006E-04 0.199E-02 0.00 1.0 T 66 -110.0170194 -0.226696E-04 0.130E-02 0.00 1.1 T 67 -110.0170206 -0.123845E-05 0.132E-02 0.00 1.1 T 68 -110.0170285 -0.787718E-05 0.837E-03 0.00 1.7 T 69 -110.0170321 -0.360137E-05 0.573E-03 0.00 2.5 T 70 -110.0170353 -0.318010E-05 0.107E-03 0.00 13.2 T 71 -110.0170352 0.220823E-07 0.111E-03 0.00 12.8 T 72 -110.0170351 0.936927E-07 0.150E-03 0.00 9.4 T 73 -110.0170352 -0.401338E-07 0.125E-03 0.00 11.3 T 74 -110.0170352 0.362268E-07 0.133E-03 0.00 10.6 T 75 -110.0170353 -0.119362E-06 0.738E-04 0.00 19.2 T 76 -110.0170353 0.539572E-08 0.716E-04 0.00 19.8 T SCC iter. ... 0 min, 1.900 sec gradient ... 0 min, 0.132 sec * total energy : -110.0059043 Eh change -0.1157404E-01 Eh gradient norm : 0.0132557 Eh/α predicted -0.3357772E-02 ( -70.99%) displ. norm : 0.7577449 α lambda -0.4950454E-02 maximum displ.: 0.1658218 α in ANC's #54, #56, #75, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.6208388 -0.109621E+03 0.191E+00 0.01 0.0 T 2 -67.9043737 0.417165E+02 0.149E+01 0.13 1.0 T 3 -85.8786129 -0.179742E+02 0.132E+01 0.02 1.0 T 4 -96.8775164 -0.109989E+02 0.981E+00 0.01 1.0 T 5 -103.3050612 -0.642754E+01 0.823E+00 0.02 1.0 T 6 -105.9949331 -0.268987E+01 0.629E+00 0.02 1.0 T 7 -107.8800876 -0.188515E+01 0.462E+00 0.00 1.0 T 8 -104.7235960 0.315649E+01 0.669E+00 0.01 1.0 T 9 -107.3655843 -0.264199E+01 0.534E+00 0.02 1.0 T 10 -107.9625846 -0.597000E+00 0.454E+00 0.04 1.0 T 11 -106.3308112 0.163177E+01 0.589E+00 0.02 1.0 T 12 -108.5816954 -0.225088E+01 0.370E+00 0.02 1.0 T 13 -105.7263941 0.285530E+01 0.519E+00 0.00 1.0 T 14 -108.4137874 -0.268739E+01 0.383E+00 0.00 1.0 T 15 -109.5987565 -0.118497E+01 0.196E+00 0.00 1.0 T 16 -109.6663691 -0.676126E-01 0.224E+00 0.01 1.0 T 17 -109.2832067 0.383162E+00 0.264E+00 0.02 1.0 T 18 -109.4053367 -0.122130E+00 0.238E+00 0.00 1.0 T 19 -109.7488881 -0.343551E+00 0.180E+00 0.02 1.0 T 20 -109.7296520 0.192361E-01 0.165E+00 0.00 1.0 T 21 -109.9505677 -0.220916E+00 0.826E-01 0.01 1.0 T 22 -109.8792671 0.713006E-01 0.134E+00 0.01 1.0 T 23 -109.8237054 0.555616E-01 0.148E+00 0.01 1.0 T 24 -109.7586615 0.650439E-01 0.175E+00 0.02 1.0 T 25 -109.7201688 0.384927E-01 0.196E+00 0.02 1.0 T 26 -109.5814286 0.138740E+00 0.238E+00 0.02 1.0 T 27 -109.5783790 0.304963E-02 0.235E+00 0.02 1.0 T 28 -109.4623066 0.116072E+00 0.252E+00 0.03 1.0 T 29 -109.4664496 -0.414293E-02 0.256E+00 0.03 1.0 T 30 -109.3747122 0.917373E-01 0.277E+00 0.04 1.0 T 31 -109.3729593 0.175298E-02 0.274E+00 0.04 1.0 T 32 -109.4878374 -0.114878E+00 0.241E+00 0.03 1.0 T 33 -109.7073663 -0.219529E+00 0.186E+00 0.02 1.0 T 34 -109.7891858 -0.818196E-01 0.155E+00 0.02 1.0 T 35 -109.8799972 -0.908114E-01 0.112E+00 0.01 1.0 T 36 -109.9178575 -0.378603E-01 0.989E-01 0.01 1.0 T 37 -109.9085469 0.931058E-02 0.975E-01 0.00 1.0 T 38 -109.9398368 -0.312898E-01 0.787E-01 0.00 1.0 T 39 -109.9323353 0.750148E-02 0.798E-01 0.00 1.0 T 40 -109.9260356 0.629963E-02 0.837E-01 0.00 1.0 T 41 -109.9304638 -0.442820E-02 0.817E-01 0.00 1.0 T 42 -109.9836045 -0.531406E-01 0.481E-01 0.00 1.0 T 43 -110.0064342 -0.228298E-01 0.245E-01 0.00 1.0 T 44 -110.0062170 0.217211E-03 0.260E-01 0.00 1.0 T 45 -110.0071490 -0.931957E-03 0.235E-01 0.00 1.0 T 46 -110.0077681 -0.619120E-03 0.217E-01 0.00 1.0 T 47 -110.0063300 0.143809E-02 0.219E-01 0.00 1.0 T 48 -110.0080718 -0.174182E-02 0.183E-01 0.00 1.0 T 49 -110.0095238 -0.145194E-02 0.130E-01 0.00 1.0 T 50 -110.0101972 -0.673414E-03 0.105E-01 0.00 1.0 T 51 -110.0099945 0.202720E-03 0.107E-01 0.00 1.0 T 52 -110.0104301 -0.435661E-03 0.876E-02 0.00 1.0 T 53 -110.0105315 -0.101384E-03 0.768E-02 0.00 1.0 T 54 -110.0104202 0.111304E-03 0.814E-02 0.00 1.0 T 55 -110.0107913 -0.371040E-03 0.570E-02 0.00 1.0 T 56 -110.0108930 -0.101793E-03 0.466E-02 0.00 1.0 T 57 -110.0110326 -0.139507E-03 0.278E-02 0.00 1.0 T 58 -110.0109990 0.335165E-04 0.312E-02 0.00 1.0 T 59 -110.0109195 0.795743E-04 0.389E-02 0.00 1.0 T 60 -110.0110790 -0.159539E-03 0.135E-02 0.00 1.0 T 61 -110.0110894 -0.104414E-04 0.105E-02 0.00 1.3 T 62 -110.0110916 -0.219954E-05 0.856E-03 0.00 1.7 T 63 -110.0110889 0.278201E-05 0.101E-02 0.00 1.4 T 64 -110.0110966 -0.770563E-05 0.544E-03 0.00 2.6 T 65 -110.0110993 -0.271764E-05 0.169E-03 0.00 8.4 T 66 -110.0110990 0.236754E-06 0.210E-03 0.00 6.7 T 67 -110.0110989 0.106061E-06 0.217E-03 0.00 6.5 T 68 -110.0110990 -0.645704E-07 0.201E-03 0.00 7.0 T 69 -110.0110992 -0.187234E-06 0.155E-03 0.00 9.1 T 70 -110.0110994 -0.216703E-06 0.402E-04 0.00 35.2 T 71 -110.0110994 -0.972548E-08 0.189E-04 0.00 75.0 T SCC iter. ... 0 min, 1.809 sec gradient ... 0 min, 0.135 sec * total energy : -109.9996834 Eh change 0.6220948E-02 Eh gradient norm : 0.0104267 Eh/α predicted -0.3896444E-02 (-162.63%) displ. norm : 0.6102694 α lambda -0.3444166E-02 maximum displ.: 0.2327155 α in ANC's #56, #7, #47, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.9308620 -0.109931E+03 0.930E-01 0.01 0.0 T 2 -92.6268793 0.173040E+02 0.124E+01 0.06 1.0 T 3 -100.2714811 -0.764460E+01 0.928E+00 0.06 1.0 T 4 -108.4195998 -0.814812E+01 0.403E+00 0.03 1.0 T 5 -106.0255454 0.239405E+01 0.602E+00 0.07 1.0 T 6 -105.2671773 0.758368E+00 0.681E+00 0.01 1.0 T 7 -108.4063581 -0.313918E+01 0.388E+00 0.01 1.0 T 8 -107.8202250 0.586133E+00 0.481E+00 0.06 1.0 T 9 -103.2138031 0.460642E+01 0.668E+00 0.01 1.0 T 10 -108.8822200 -0.566842E+01 0.342E+00 0.00 1.0 T 11 -109.3917183 -0.509498E+00 0.297E+00 0.01 1.0 T 12 -107.6766100 0.171511E+01 0.420E+00 0.01 1.0 T 13 -108.9427397 -0.126613E+01 0.294E+00 0.01 1.0 T 14 -104.1913741 0.475137E+01 0.596E+00 0.03 1.0 T 15 -106.6638923 -0.247252E+01 0.481E+00 0.02 1.0 T 16 -107.5962000 -0.932308E+00 0.403E+00 0.01 1.0 T 17 -107.5944792 0.172073E-02 0.406E+00 0.01 1.0 T 18 -108.8295677 -0.123509E+01 0.300E+00 0.00 1.0 T 19 -109.5873927 -0.757825E+00 0.177E+00 0.02 1.0 T 20 -109.7554155 -0.168023E+00 0.147E+00 0.01 1.0 T 21 -109.5478841 0.207531E+00 0.197E+00 0.03 1.0 T 22 -109.2865943 0.261290E+00 0.241E+00 0.03 1.0 T 23 -109.3238078 -0.372136E-01 0.233E+00 0.03 1.0 T 24 -109.5742172 -0.250409E+00 0.184E+00 0.02 1.0 T 25 -109.5694677 0.474945E-02 0.181E+00 0.02 1.0 T 26 -109.6075153 -0.380476E-01 0.172E+00 0.02 1.0 T 27 -109.6072953 0.220025E-03 0.167E+00 0.02 1.0 T 28 -109.8787697 -0.271474E+00 0.963E-01 0.00 1.0 T 29 -109.9513145 -0.725449E-01 0.599E-01 0.00 1.0 T 30 -109.8935324 0.577821E-01 0.827E-01 0.01 1.0 T 31 -109.9722022 -0.786698E-01 0.382E-01 0.00 1.0 T 32 -109.9498566 0.223456E-01 0.535E-01 0.00 1.0 T 33 -109.9395651 0.102915E-01 0.585E-01 0.00 1.0 T 34 -109.9255513 0.140138E-01 0.731E-01 0.00 1.0 T 35 -109.9861441 -0.605928E-01 0.271E-01 0.00 1.0 T 36 -109.9857192 0.424974E-03 0.251E-01 0.00 1.0 T 37 -109.9808760 0.484311E-02 0.266E-01 0.00 1.0 T 38 -109.9855409 -0.466487E-02 0.226E-01 0.00 1.0 T 39 -109.9862166 -0.675705E-03 0.241E-01 0.00 1.0 T 40 -109.9865224 -0.305818E-03 0.241E-01 0.00 1.0 T 41 -109.9878573 -0.133489E-02 0.199E-01 0.00 1.0 T 42 -109.9886078 -0.750492E-03 0.169E-01 0.00 1.0 T 43 -109.9887913 -0.183508E-03 0.158E-01 0.00 1.0 T 44 -109.9888816 -0.903012E-04 0.153E-01 0.00 1.0 T 45 -109.9881723 0.709291E-03 0.162E-01 0.00 1.0 T 46 -109.9880687 0.103628E-03 0.158E-01 0.00 1.0 T 47 -109.9895929 -0.152421E-02 0.143E-01 0.00 1.0 T 48 -109.9895982 -0.531268E-05 0.137E-01 0.00 1.0 T 49 -109.9898939 -0.295669E-03 0.119E-01 0.00 1.0 T 50 -109.9899278 -0.338982E-04 0.114E-01 0.00 1.0 T 51 -109.9899408 -0.129818E-04 0.112E-01 0.00 1.0 T 52 -109.9900071 -0.663065E-04 0.998E-02 0.00 1.0 T 53 -109.9900422 -0.350982E-04 0.975E-02 0.00 1.0 T 54 -109.9901038 -0.615784E-04 0.962E-02 0.00 1.0 T 55 -109.9901769 -0.731234E-04 0.951E-02 0.00 1.0 T 56 -109.9902561 -0.792222E-04 0.906E-02 0.00 1.0 T 57 -109.9902865 -0.303703E-04 0.891E-02 0.00 1.0 T 58 -109.9903101 -0.235934E-04 0.883E-02 0.00 1.0 T 59 -109.9903328 -0.227299E-04 0.873E-02 0.00 1.0 T 60 -109.9904605 -0.127739E-03 0.802E-02 0.00 1.0 T 61 -109.9907449 -0.284362E-03 0.497E-02 0.00 1.0 T 62 -109.9906943 0.505659E-04 0.479E-02 0.00 1.0 T 63 -109.9907736 -0.792622E-04 0.409E-02 0.00 1.0 T 64 -109.9908634 -0.898470E-04 0.327E-02 0.00 1.0 T 65 -109.9909551 -0.916771E-04 0.139E-02 0.00 1.0 T 66 -109.9909481 0.704742E-05 0.126E-02 0.00 1.1 T 67 -109.9909571 -0.899155E-05 0.836E-03 0.00 1.7 T 68 -109.9909634 -0.629995E-05 0.521E-03 0.00 2.7 T 69 -109.9909635 -0.149495E-06 0.424E-03 0.00 3.3 T 70 -109.9909611 0.239039E-05 0.578E-03 0.00 2.4 T 71 -109.9909597 0.143054E-05 0.647E-03 0.00 2.2 T 72 -109.9909628 -0.310018E-05 0.454E-03 0.00 3.1 T 73 -109.9909635 -0.726335E-06 0.368E-03 0.00 3.8 T 74 -109.9909639 -0.350650E-06 0.294E-03 0.00 4.8 T 75 -109.9909641 -0.252912E-06 0.209E-03 0.00 6.8 T 76 -109.9909644 -0.235421E-06 0.111E-03 0.00 12.7 T 77 -109.9909644 -0.534970E-07 0.801E-04 0.00 17.7 T 78 -109.9909644 -0.164359E-07 0.268E-04 0.00 52.8 T SCC iter. ... 0 min, 1.936 sec gradient ... 0 min, 0.131 sec * total energy : -109.9796962 Eh change 0.1998714E-01 Eh gradient norm : 0.0086049 Eh/α predicted -0.2363444E-02 (-111.82%) displ. norm : 0.8691120 α lambda -0.4945993E-02 maximum displ.: 0.3569835 α in ANC's #56, #7, #47, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.7811926 -0.109781E+03 0.153E+00 0.01 0.0 T 2 -84.7171005 0.250641E+02 0.121E+01 0.05 1.0 T 3 -75.3763949 0.934071E+01 0.140E+01 0.02 1.0 T 4 -104.3070828 -0.289307E+02 0.743E+00 0.05 1.0 T 5 -103.0957432 0.121134E+01 0.852E+00 0.08 1.0 T 6 -103.2965311 -0.200788E+00 0.714E+00 0.01 1.0 T 7 -106.9577085 -0.366118E+01 0.545E+00 0.03 1.0 T 8 -106.4158879 0.541821E+00 0.608E+00 0.02 1.0 T 9 -106.4147778 0.111009E-02 0.574E+00 0.02 1.0 T 10 -109.1361981 -0.272142E+01 0.274E+00 0.00 1.0 T 11 -104.6720948 0.446410E+01 0.731E+00 0.00 1.0 T 12 -107.7124703 -0.304038E+01 0.461E+00 0.05 1.0 T 13 -109.5575957 -0.184513E+01 0.185E+00 0.00 1.0 T 14 -107.7454029 0.181219E+01 0.382E+00 0.00 1.0 T 15 -108.8357749 -0.109037E+01 0.326E+00 0.02 1.0 T 16 -109.0670105 -0.231236E+00 0.284E+00 0.00 1.0 T 17 -108.8588939 0.208117E+00 0.266E+00 0.02 1.0 T 18 -109.3748717 -0.515978E+00 0.226E+00 0.01 1.0 T 19 -108.8015377 0.573334E+00 0.293E+00 0.00 1.0 T 20 -109.0481887 -0.246651E+00 0.256E+00 0.00 1.0 T 21 -109.0335596 0.146291E-01 0.251E+00 0.01 1.0 T 22 -109.7059624 -0.672403E+00 0.165E+00 0.00 1.0 T 23 -109.8919599 -0.185998E+00 0.103E+00 0.00 1.0 T 24 -109.8893752 0.258462E-02 0.954E-01 0.00 1.0 T 25 -109.8376150 0.517602E-01 0.123E+00 0.00 1.0 T 26 -109.7975293 0.400858E-01 0.139E+00 0.01 1.0 T 27 -109.7821885 0.153408E-01 0.145E+00 0.01 1.0 T 28 -109.7858635 -0.367497E-02 0.144E+00 0.01 1.0 T 29 -109.7858493 0.141490E-04 0.144E+00 0.01 1.0 T 30 -109.8316560 -0.458067E-01 0.124E+00 0.00 1.0 T 31 -109.8746844 -0.430284E-01 0.107E+00 0.00 1.0 T 32 -109.9191434 -0.444590E-01 0.785E-01 0.00 1.0 T 33 -109.9514052 -0.322618E-01 0.519E-01 0.00 1.0 T 34 -109.8844938 0.669114E-01 0.947E-01 0.00 1.0 T 35 -109.9250542 -0.405604E-01 0.733E-01 0.00 1.0 T 36 -109.8962527 0.288016E-01 0.871E-01 0.00 1.0 T 37 -109.8746462 0.216065E-01 0.971E-01 0.00 1.0 T 38 -109.9373792 -0.627331E-01 0.613E-01 0.00 1.0 T 39 -109.9403454 -0.296620E-02 0.602E-01 0.00 1.0 T 40 -109.9504782 -0.101327E-01 0.497E-01 0.00 1.0 T 41 -109.9622940 -0.118159E-01 0.350E-01 0.00 1.0 T 42 -109.9646155 -0.232144E-02 0.302E-01 0.00 1.0 T 43 -109.9629992 0.161625E-02 0.310E-01 0.00 1.0 T 44 -109.9631541 -0.154848E-03 0.304E-01 0.00 1.0 T 45 -109.9661396 -0.298551E-02 0.250E-01 0.00 1.0 T 46 -109.9673930 -0.125338E-02 0.226E-01 0.00 1.0 T 47 -109.9675556 -0.162679E-03 0.221E-01 0.00 1.0 T 48 -109.9666404 0.915194E-03 0.227E-01 0.00 1.0 T 49 -109.9672714 -0.631013E-03 0.218E-01 0.00 1.0 T 50 -109.9678889 -0.617414E-03 0.201E-01 0.00 1.0 T 51 -109.9677492 0.139641E-03 0.201E-01 0.00 1.0 T 52 -109.9664525 0.129670E-02 0.218E-01 0.00 1.0 T 53 -109.9689659 -0.251343E-02 0.164E-01 0.00 1.0 T 54 -109.9709794 -0.201349E-02 0.111E-01 0.00 1.0 T 55 -109.9702869 0.692500E-03 0.136E-01 0.00 1.0 T 56 -109.9708587 -0.571717E-03 0.105E-01 0.00 1.0 T 57 -109.9709219 -0.632446E-04 0.998E-02 0.00 1.0 T 58 -109.9711792 -0.257343E-03 0.610E-02 0.00 1.0 T 59 -109.9713995 -0.220289E-03 0.579E-02 0.00 1.0 T 60 -109.9714337 -0.341579E-04 0.494E-02 0.00 1.0 T 61 -109.9714753 -0.416601E-04 0.460E-02 0.00 1.0 T 62 -109.9714143 0.610505E-04 0.547E-02 0.00 1.0 T 63 -109.9715034 -0.891500E-04 0.429E-02 0.00 1.0 T 64 -109.9715268 -0.233840E-04 0.367E-02 0.00 1.0 T 65 -109.9715371 -0.102941E-04 0.329E-02 0.00 1.0 T 66 -109.9715495 -0.123460E-04 0.273E-02 0.00 1.0 T 67 -109.9715072 0.422892E-04 0.297E-02 0.00 1.0 T 68 -109.9715303 -0.230933E-04 0.240E-02 0.00 1.0 T 69 -109.9715262 0.409681E-05 0.246E-02 0.00 1.0 T 70 -109.9715477 -0.215258E-04 0.208E-02 0.00 1.0 T 71 -109.9715518 -0.404535E-05 0.193E-02 0.00 1.0 T 72 -109.9715831 -0.313213E-04 0.960E-03 0.00 1.5 T 73 -109.9715854 -0.237708E-05 0.824E-03 0.00 1.7 T 74 -109.9715886 -0.313330E-05 0.635E-03 0.00 2.2 T 75 -109.9715913 -0.268921E-05 0.267E-03 0.00 5.3 T 76 -109.9715910 0.285507E-06 0.315E-03 0.00 4.5 T 77 -109.9715918 -0.804574E-06 0.162E-03 0.00 8.7 T 78 -109.9715920 -0.217958E-06 0.485E-04 0.00 29.2 T 79 -109.9715920 -0.171391E-08 0.493E-04 0.00 28.7 T SCC iter. ... 0 min, 1.969 sec gradient ... 0 min, 0.134 sec * total energy : -109.9604149 Eh change 0.1928135E-01 Eh gradient norm : 0.0075748 Eh/α predicted -0.4340992E-02 (-122.51%) displ. norm : 0.7845457 α lambda -0.4117559E-02 maximum displ.: 0.3400920 α in ANC's #56, #7, #36, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.7103221 -0.109710E+03 0.168E+00 0.01 0.0 T 2 -80.6143213 0.290960E+02 0.138E+01 0.05 1.0 T 3 -99.3907612 -0.187764E+02 0.102E+01 0.00 1.0 T 4 -102.2239044 -0.283314E+01 0.804E+00 0.06 1.0 T 5 -105.7694156 -0.354551E+01 0.650E+00 0.02 1.0 T 6 -101.5352667 0.423415E+01 0.885E+00 0.03 1.0 T 7 -105.1691451 -0.363388E+01 0.622E+00 0.01 1.0 T 8 -99.9307089 0.523844E+01 0.830E+00 0.01 1.0 T 9 -108.6454820 -0.871477E+01 0.386E+00 0.01 1.0 T 10 -107.0019974 0.164348E+01 0.522E+00 0.02 1.0 T 11 -107.1656469 -0.163649E+00 0.450E+00 0.02 1.0 T 12 -108.3822451 -0.121660E+01 0.348E+00 0.02 1.0 T 13 -108.1084611 0.273784E+00 0.361E+00 0.05 1.0 T 14 -109.4198166 -0.131136E+01 0.231E+00 0.00 1.0 T 15 -109.3718196 0.479970E-01 0.238E+00 0.00 1.0 T 16 -109.2064079 0.165412E+00 0.246E+00 0.00 1.0 T 17 -109.1334803 0.729277E-01 0.230E+00 0.02 1.0 T 18 -109.4160605 -0.282580E+00 0.210E+00 0.01 1.0 T 19 -109.6878831 -0.271823E+00 0.149E+00 0.00 1.0 T 20 -109.4124872 0.275396E+00 0.198E+00 0.01 1.0 T 21 -108.9181825 0.494305E+00 0.268E+00 0.02 1.0 T 22 -109.0350970 -0.116914E+00 0.274E+00 0.02 1.0 T 23 -108.9022027 0.132894E+00 0.273E+00 0.02 1.0 T 24 -109.3595997 -0.457397E+00 0.214E+00 0.03 1.0 T 25 -109.7102114 -0.350612E+00 0.131E+00 0.00 1.0 T 26 -109.8804008 -0.170189E+00 0.116E+00 0.00 1.0 T 27 -109.8012659 0.791349E-01 0.139E+00 0.01 1.0 T 28 -109.7801697 0.210962E-01 0.144E+00 0.01 1.0 T 29 -109.7854759 -0.530616E-02 0.142E+00 0.01 1.0 T 30 -109.7856388 -0.162945E-03 0.142E+00 0.01 1.0 T 31 -109.7769148 0.872401E-02 0.143E+00 0.01 1.0 T 32 -109.8178430 -0.409282E-01 0.129E+00 0.01 1.0 T 33 -109.8093430 0.850003E-02 0.134E+00 0.01 1.0 T 34 -109.7925956 0.167473E-01 0.141E+00 0.01 1.0 T 35 -109.8910881 -0.984925E-01 0.100E+00 0.00 1.0 T 36 -109.9336133 -0.425252E-01 0.730E-01 0.00 1.0 T 37 -109.9244240 0.918937E-02 0.765E-01 0.00 1.0 T 38 -109.9011627 0.232612E-01 0.896E-01 0.01 1.0 T 39 -109.8730086 0.281542E-01 0.100E+00 0.00 1.0 T 40 -109.8818402 -0.883162E-02 0.944E-01 0.00 1.0 T 41 -109.9111005 -0.292604E-01 0.784E-01 0.00 1.0 T 42 -109.9572859 -0.461853E-01 0.478E-01 0.00 1.0 T 43 -109.9458093 0.114765E-01 0.562E-01 0.00 1.0 T 44 -109.9694203 -0.236110E-01 0.305E-01 0.00 1.0 T 45 -109.9706116 -0.119125E-02 0.244E-01 0.00 1.0 T 46 -109.9730700 -0.245842E-02 0.185E-01 0.00 1.0 T 47 -109.9733498 -0.279828E-03 0.166E-01 0.00 1.0 T 48 -109.9739445 -0.594636E-03 0.142E-01 0.00 1.0 T 49 -109.9734911 0.453380E-03 0.167E-01 0.00 1.0 T 50 -109.9700516 0.343947E-02 0.228E-01 0.00 1.0 T 51 -109.9737420 -0.369035E-02 0.137E-01 0.00 1.0 T 52 -109.9745493 -0.807343E-03 0.107E-01 0.00 1.0 T 53 -109.9747717 -0.222418E-03 0.102E-01 0.00 1.0 T 54 -109.9746305 0.141208E-03 0.108E-01 0.00 1.0 T 55 -109.9745673 0.632450E-04 0.111E-01 0.00 1.0 T 56 -109.9752406 -0.673276E-03 0.725E-02 0.00 1.0 T 57 -109.9753417 -0.101111E-03 0.612E-02 0.00 1.0 T 58 -109.9756033 -0.261631E-03 0.354E-02 0.00 1.0 T 59 -109.9756778 -0.744566E-04 0.217E-02 0.00 1.0 T 60 -109.9756862 -0.845747E-05 0.200E-02 0.00 1.0 T 61 -109.9756266 0.595672E-04 0.322E-02 0.00 1.0 T 62 -109.9756766 -0.499394E-04 0.219E-02 0.00 1.0 T 63 -109.9757106 -0.339895E-04 0.126E-02 0.00 1.1 T 64 -109.9757111 -0.501784E-06 0.119E-02 0.00 1.2 T 65 -109.9757236 -0.125206E-04 0.426E-03 0.00 3.3 T 66 -109.9757230 0.602704E-06 0.420E-03 0.00 3.4 T 67 -109.9757246 -0.158674E-05 0.193E-03 0.00 7.3 T 68 -109.9757240 0.600423E-06 0.321E-03 0.00 4.4 T 69 -109.9757242 -0.249290E-06 0.286E-03 0.00 4.9 T 70 -109.9757246 -0.387644E-06 0.202E-03 0.00 7.0 T 71 -109.9757249 -0.239861E-06 0.123E-03 0.00 11.5 T 72 -109.9757249 -0.671368E-07 0.902E-04 0.00 15.7 T 73 -109.9757250 -0.347855E-07 0.519E-04 0.00 27.2 T SCC iter. ... 0 min, 1.829 sec gradient ... 0 min, 0.135 sec * total energy : -109.9644893 Eh change -0.4074402E-02 Eh gradient norm : 0.0088992 Eh/α predicted -0.3325984E-02 ( -18.37%) displ. norm : 0.7638034 α lambda -0.3575738E-02 maximum displ.: 0.2727879 α in ANC's #56, #7, #36, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.6435531 -0.109644E+03 0.172E+00 0.00 0.0 T 2 -93.6566536 0.159869E+02 0.134E+01 0.07 1.0 T 3 -96.9442586 -0.328760E+01 0.108E+01 0.01 1.0 T 4 -100.8463019 -0.390204E+01 0.902E+00 0.04 1.0 T 5 -105.0656958 -0.421939E+01 0.650E+00 0.01 1.0 T 6 -93.1777860 0.118879E+02 0.103E+01 0.05 1.0 T 7 -104.1802554 -0.110025E+02 0.780E+00 0.05 1.0 T 8 -108.1836743 -0.400342E+01 0.412E+00 0.03 1.0 T 9 -106.6007128 0.158296E+01 0.581E+00 0.04 1.0 T 10 -105.6258207 0.974892E+00 0.641E+00 0.00 1.0 T 11 -106.8813643 -0.125554E+01 0.563E+00 0.05 1.0 T 12 -109.5419512 -0.266059E+01 0.231E+00 0.01 1.0 T 13 -108.6520886 0.889863E+00 0.354E+00 0.02 1.0 T 14 -109.1245643 -0.472476E+00 0.269E+00 0.02 1.0 T 15 -109.0927161 0.318481E-01 0.256E+00 0.01 1.0 T 16 -108.5529068 0.539809E+00 0.294E+00 0.04 1.0 T 17 -108.8271890 -0.274282E+00 0.270E+00 0.04 1.0 T 18 -108.9419288 -0.114740E+00 0.259E+00 0.03 1.0 T 19 -108.6390002 0.302929E+00 0.283E+00 0.05 1.0 T 20 -108.7457234 -0.106723E+00 0.284E+00 0.04 1.0 T 21 -109.2147848 -0.469061E+00 0.224E+00 0.02 1.0 T 22 -109.3974635 -0.182679E+00 0.207E+00 0.00 1.0 T 23 -109.3640540 0.334095E-01 0.209E+00 0.01 1.0 T 24 -109.4607709 -0.967169E-01 0.195E+00 0.01 1.0 T 25 -109.7194643 -0.258693E+00 0.143E+00 0.01 1.0 T 26 -109.7252066 -0.574222E-02 0.135E+00 0.01 1.0 T 27 -109.8102689 -0.850623E-01 0.111E+00 0.01 1.0 T 28 -109.8130901 -0.282124E-02 0.118E+00 0.00 1.0 T 29 -109.7168521 0.962380E-01 0.144E+00 0.01 1.0 T 30 -109.6131537 0.103698E+00 0.174E+00 0.02 1.0 T 31 -109.7248893 -0.111736E+00 0.151E+00 0.01 1.0 T 32 -109.8450166 -0.120127E+00 0.114E+00 0.00 1.0 T 33 -109.8382372 0.677944E-02 0.117E+00 0.00 1.0 T 34 -109.8510515 -0.128143E-01 0.113E+00 0.00 1.0 T 35 -109.8541244 -0.307294E-02 0.111E+00 0.00 1.0 T 36 -109.8675246 -0.134002E-01 0.104E+00 0.00 1.0 T 37 -109.8627872 0.473736E-02 0.105E+00 0.00 1.0 T 38 -109.7692499 0.935373E-01 0.137E+00 0.01 1.0 T 39 -109.7765806 -0.733067E-02 0.134E+00 0.00 1.0 T 40 -109.7553759 0.212047E-01 0.136E+00 0.00 1.0 T 41 -109.7787410 -0.233651E-01 0.126E+00 0.00 1.0 T 42 -109.7503042 0.284368E-01 0.133E+00 0.00 1.0 T 43 -109.7432024 0.710179E-02 0.136E+00 0.00 1.0 T 44 -109.7715230 -0.283206E-01 0.127E+00 0.00 1.0 T 45 -109.9524625 -0.180939E+00 0.567E-01 0.00 1.0 T 46 -109.9455224 0.694011E-02 0.588E-01 0.00 1.0 T 47 -109.9410804 0.444201E-02 0.605E-01 0.00 1.0 T 48 -109.9490615 -0.798111E-02 0.508E-01 0.00 1.0 T 49 -109.9632788 -0.142173E-01 0.337E-01 0.00 1.0 T 50 -109.9639389 -0.660143E-03 0.317E-01 0.00 1.0 T 51 -109.9602637 0.367522E-02 0.356E-01 0.00 1.0 T 52 -109.9557629 0.450078E-02 0.389E-01 0.00 1.0 T 53 -109.9491879 0.657502E-02 0.443E-01 0.00 1.0 T 54 -109.9551096 -0.592172E-02 0.371E-01 0.00 1.0 T 55 -109.9603676 -0.525793E-02 0.304E-01 0.00 1.0 T 56 -109.9680192 -0.765161E-02 0.191E-01 0.00 1.0 T 57 -109.9689306 -0.911453E-03 0.173E-01 0.00 1.0 T 58 -109.9682275 0.703126E-03 0.178E-01 0.00 1.0 T 59 -109.9717475 -0.351999E-02 0.728E-02 0.00 1.0 T 60 -109.9714155 0.331934E-03 0.841E-02 0.00 1.0 T 61 -109.9717360 -0.320451E-03 0.653E-02 0.00 1.0 T 62 -109.9717736 -0.375637E-04 0.648E-02 0.00 1.0 T 63 -109.9716392 0.134305E-03 0.726E-02 0.00 1.0 T 64 -109.9719323 -0.293046E-03 0.526E-02 0.00 1.0 T 65 -109.9719759 -0.436113E-04 0.504E-02 0.00 1.0 T 66 -109.9721818 -0.205889E-03 0.288E-02 0.00 1.0 T 67 -109.9721487 0.330879E-04 0.336E-02 0.00 1.0 T 68 -109.9721443 0.438572E-05 0.347E-02 0.00 1.0 T 69 -109.9721674 -0.230702E-04 0.307E-02 0.00 1.0 T 70 -109.9722361 -0.686920E-04 0.172E-02 0.00 1.0 T 71 -109.9722544 -0.183601E-04 0.110E-02 0.00 1.3 T 72 -109.9722594 -0.493159E-05 0.802E-03 0.00 1.8 T 73 -109.9722618 -0.241787E-05 0.665E-03 0.00 2.1 T 74 -109.9722620 -0.256601E-06 0.620E-03 0.00 2.3 T 75 -109.9722629 -0.838394E-06 0.544E-03 0.00 2.6 T 76 -109.9722652 -0.233751E-05 0.241E-03 0.00 5.9 T 77 -109.9722653 -0.111184E-06 0.171E-03 0.00 8.3 T 78 -109.9722653 -0.112837E-08 0.160E-03 0.00 8.8 T 79 -109.9722655 -0.177458E-06 0.905E-04 0.00 15.6 T 80 -109.9722654 0.841053E-07 0.132E-03 0.00 10.7 T 81 -109.9722655 -0.111521E-06 0.698E-04 0.00 20.3 T SCC iter. ... 0 min, 2.057 sec gradient ... 0 min, 0.135 sec * total energy : -109.9612134 Eh change 0.3275900E-02 Eh gradient norm : 0.0095060 Eh/α predicted -0.2830918E-02 (-186.42%) displ. norm : 0.7516835 α lambda -0.3856794E-02 maximum displ.: 0.2772670 α in ANC's #7, #56, #36, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.1384990 -0.109138E+03 0.252E+00 0.01 0.0 T 2 -87.4281850 0.217103E+02 0.145E+01 0.01 1.0 T 3 -97.3424102 -0.991423E+01 0.106E+01 0.02 1.0 T 4 -101.1563373 -0.381393E+01 0.923E+00 0.06 1.0 T 5 -100.9895660 0.166771E+00 0.923E+00 0.01 1.0 T 6 -96.5283261 0.446124E+01 0.957E+00 0.05 1.0 T 7 -104.3339325 -0.780561E+01 0.630E+00 0.06 1.0 T 8 -99.1921038 0.514183E+01 0.894E+00 0.00 1.0 T 9 -103.7501749 -0.455807E+01 0.690E+00 0.02 1.0 T 10 -104.6565655 -0.906391E+00 0.677E+00 0.07 1.0 T 11 -106.4074268 -0.175086E+01 0.516E+00 0.01 1.0 T 12 -107.5407535 -0.113333E+01 0.452E+00 0.03 1.0 T 13 -106.8083721 0.732381E+00 0.422E+00 0.04 1.0 T 14 -103.9288805 0.287949E+01 0.642E+00 0.03 1.0 T 15 -106.1985884 -0.226971E+01 0.469E+00 0.04 1.0 T 16 -106.8884375 -0.689849E+00 0.424E+00 0.01 1.0 T 17 -103.8630417 0.302540E+01 0.570E+00 0.02 1.0 T 18 -105.7273846 -0.186434E+01 0.471E+00 0.02 1.0 T 19 -106.9046980 -0.117731E+01 0.401E+00 0.02 1.0 T 20 -107.2985797 -0.393882E+00 0.433E+00 0.02 1.0 T 21 -107.7428866 -0.444307E+00 0.376E+00 0.02 1.0 T 22 -107.9906846 -0.247798E+00 0.343E+00 0.00 1.0 T 23 -108.1816163 -0.190932E+00 0.350E+00 0.01 1.0 T 24 -108.1688795 0.127368E-01 0.351E+00 0.01 1.0 T 25 -108.1382178 0.306616E-01 0.352E+00 0.00 1.0 T 26 -108.1677729 -0.295551E-01 0.347E+00 0.00 1.0 T 27 -108.5060004 -0.338228E+00 0.312E+00 0.01 1.0 T 28 -109.3669377 -0.860937E+00 0.239E+00 0.02 1.0 T 29 -109.4860771 -0.119139E+00 0.200E+00 0.01 1.0 T 30 -109.6013323 -0.115255E+00 0.182E+00 0.01 1.0 T 31 -109.0689381 0.532394E+00 0.311E+00 0.04 1.0 T 32 -108.6135483 0.455390E+00 0.355E+00 0.03 1.0 T 33 -108.7131002 -0.995519E-01 0.345E+00 0.03 1.0 T 34 -108.5399182 0.173182E+00 0.362E+00 0.02 1.0 T 35 -108.6388760 -0.989578E-01 0.352E+00 0.03 1.0 T 36 -108.5284609 0.110415E+00 0.359E+00 0.03 1.0 T 37 -108.4777607 0.507003E-01 0.365E+00 0.02 1.0 T 38 -108.0755899 0.402171E+00 0.396E+00 0.01 1.0 T 39 -109.2378784 -0.116229E+01 0.262E+00 0.01 1.0 T 40 -109.7853800 -0.547502E+00 0.201E+00 0.01 1.0 T 41 -109.8984249 -0.113045E+00 0.170E+00 0.01 1.0 T 42 -109.8476032 0.508218E-01 0.175E+00 0.01 1.0 T 43 -109.5907041 0.256899E+00 0.202E+00 0.01 1.0 T 44 -109.4998671 0.908370E-01 0.209E+00 0.01 1.0 T 45 -109.5268947 -0.270276E-01 0.199E+00 0.01 1.0 T 46 -109.6545409 -0.127646E+00 0.186E+00 0.01 1.0 T 47 -109.6588938 -0.435298E-02 0.184E+00 0.00 1.0 T 48 -109.6591852 -0.291325E-03 0.182E+00 0.01 1.0 T 49 -109.5902224 0.689627E-01 0.189E+00 0.00 1.0 T 50 -109.5832224 0.700006E-02 0.191E+00 0.01 1.0 T 51 -109.5842050 -0.982656E-03 0.191E+00 0.00 1.0 T 52 -109.6432177 -0.590127E-01 0.182E+00 0.01 1.0 T 53 -109.6047486 0.384691E-01 0.188E+00 0.00 1.0 T 54 -109.5740506 0.306980E-01 0.193E+00 0.00 1.0 T 55 -109.2965080 0.277543E+00 0.234E+00 0.01 1.0 T 56 -109.3035493 -0.704121E-02 0.237E+00 0.01 1.0 T 57 -109.2359089 0.676404E-01 0.252E+00 0.01 1.0 T 58 -109.1455489 0.903600E-01 0.244E+00 0.02 1.0 T 59 -109.2792609 -0.133712E+00 0.228E+00 0.02 1.0 T 60 -109.3437223 -0.644615E-01 0.215E+00 0.01 1.0 T 61 -109.5516056 -0.207883E+00 0.187E+00 0.00 1.0 T 62 -109.6076484 -0.560428E-01 0.175E+00 0.00 1.0 T 63 -109.5862614 0.213870E-01 0.177E+00 0.00 1.0 T 64 -109.5549994 0.312621E-01 0.181E+00 0.00 1.0 T 65 -109.5629980 -0.799859E-02 0.178E+00 0.01 1.0 T 66 -109.6535615 -0.905636E-01 0.159E+00 0.00 1.0 T 67 -109.9238329 -0.270271E+00 0.695E-01 0.00 1.0 T 68 -109.9024494 0.213835E-01 0.799E-01 0.00 1.0 T 69 -109.9479882 -0.455388E-01 0.422E-01 0.00 1.0 T 70 -109.9452335 0.275470E-02 0.464E-01 0.00 1.0 T 71 -109.9337882 0.114453E-01 0.574E-01 0.00 1.0 T 72 -109.9443801 -0.105919E-01 0.468E-01 0.00 1.0 T 73 -109.9602545 -0.158743E-01 0.272E-01 0.00 1.0 T 74 -109.9587366 0.151785E-02 0.305E-01 0.00 1.0 T 75 -109.9520051 0.673149E-02 0.352E-01 0.00 1.0 T 76 -109.9591448 -0.713965E-02 0.271E-01 0.00 1.0 T 77 -109.9669312 -0.778642E-02 0.986E-02 0.00 1.0 T 78 -109.9676263 -0.695084E-03 0.751E-02 0.00 1.0 T 79 -109.9612816 0.634472E-02 0.230E-01 0.00 1.0 T 80 -109.9679935 -0.671191E-02 0.480E-02 0.00 1.0 T 81 -109.9658887 0.210475E-02 0.143E-01 0.00 1.0 T 82 -109.9678626 -0.197388E-02 0.598E-02 0.00 1.0 T 83 -109.9670443 0.818272E-03 0.915E-02 0.00 1.0 T 84 -109.9677294 -0.685070E-03 0.604E-02 0.00 1.0 T 85 -109.9680703 -0.340883E-03 0.333E-02 0.00 1.0 T 86 -109.9679025 0.167790E-03 0.503E-02 0.00 1.0 T 87 -109.9672976 0.604939E-03 0.862E-02 0.00 1.0 T 88 -109.9675908 -0.293292E-03 0.693E-02 0.00 1.0 T 89 -109.9680456 -0.454750E-03 0.332E-02 0.00 1.0 T 90 -109.9681362 -0.905632E-04 0.164E-02 0.00 1.0 T 91 -109.9681186 0.175199E-04 0.197E-02 0.00 1.0 T 92 -109.9681011 0.175706E-04 0.227E-02 0.00 1.0 T 93 -109.9681525 -0.514545E-04 0.857E-03 0.00 1.7 T 94 -109.9681323 0.201903E-04 0.147E-02 0.00 1.0 T 95 -109.9681287 0.364326E-05 0.149E-02 0.00 1.0 T 96 -109.9681387 -0.100340E-04 0.118E-02 0.00 1.2 T 97 -109.9681250 0.136843E-04 0.146E-02 0.00 1.0 T 98 -109.9681459 -0.208567E-04 0.816E-03 0.00 1.7 T 99 -109.9681376 0.826625E-05 0.110E-02 0.00 1.3 T 100 -109.9681424 -0.480171E-05 0.942E-03 0.00 1.5 T 101 -109.9681520 -0.957897E-05 0.483E-03 0.00 2.9 T 102 -109.9681531 -0.108104E-05 0.399E-03 0.00 3.5 T 103 -109.9681545 -0.141383E-05 0.236E-03 0.00 6.0 T 104 -109.9681552 -0.739740E-06 0.987E-04 0.00 14.3 T 105 -109.9681553 -0.264614E-07 0.821E-04 0.00 17.2 T SCC iter. ... 0 min, 2.670 sec gradient ... 0 min, 0.132 sec * total energy : -109.9570020 Eh change 0.4211422E-02 Eh gradient norm : 0.0110446 Eh/α predicted -0.3017994E-02 (-171.66%) displ. norm : 0.6932265 α lambda -0.4128392E-02 maximum displ.: 0.2605444 α in ANC's #7, #56, #36, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.0103129 -0.109010E+03 0.269E+00 0.00 0.0 T 2 -79.9262203 0.290841E+02 0.152E+01 0.07 1.0 T 3 -91.1465193 -0.112203E+02 0.124E+01 0.06 1.0 T 4 -95.6859293 -0.453941E+01 0.110E+01 0.03 1.0 T 5 -98.6873917 -0.300146E+01 0.104E+01 0.07 1.0 T 6 -101.6285620 -0.294117E+01 0.874E+00 0.05 1.0 T 7 -103.4940793 -0.186552E+01 0.773E+00 0.03 1.0 T 8 -98.1730598 0.532102E+01 0.784E+00 0.03 1.0 T 9 -104.2921283 -0.611907E+01 0.731E+00 0.01 1.0 T 10 -105.3844157 -0.109229E+01 0.667E+00 0.02 1.0 T 11 -106.6074762 -0.122306E+01 0.512E+00 0.04 1.0 T 12 -105.2422658 0.136521E+01 0.692E+00 0.09 1.0 T 13 -107.5169913 -0.227473E+01 0.462E+00 0.04 1.0 T 14 -103.3888819 0.412811E+01 0.682E+00 0.01 1.0 T 15 -108.4160721 -0.502719E+01 0.313E+00 0.01 1.0 T 16 -107.9818010 0.434271E+00 0.377E+00 0.01 1.0 T 17 -107.8762526 0.105548E+00 0.390E+00 0.00 1.0 T 18 -108.2233327 -0.347080E+00 0.416E+00 0.01 1.0 T 19 -108.8931945 -0.669862E+00 0.295E+00 0.02 1.0 T 20 -107.9766729 0.916522E+00 0.400E+00 0.00 1.0 T 21 -108.2829057 -0.306233E+00 0.359E+00 0.00 1.0 T 22 -107.9166223 0.366283E+00 0.392E+00 0.00 1.0 T 23 -108.3712728 -0.454650E+00 0.352E+00 0.00 1.0 T 24 -108.4045155 -0.332427E-01 0.349E+00 0.00 1.0 T 25 -108.3114492 0.930663E-01 0.357E+00 0.00 1.0 T 26 -107.2091191 0.110233E+01 0.450E+00 0.01 1.0 T 27 -109.6051270 -0.239601E+01 0.201E+00 0.00 1.0 T 28 -109.8825177 -0.277391E+00 0.122E+00 0.01 1.0 T 29 -109.8777469 0.477074E-02 0.120E+00 0.01 1.0 T 30 -109.9093405 -0.315936E-01 0.121E+00 0.01 1.0 T 31 -109.7877785 0.121562E+00 0.164E+00 0.01 1.0 T 32 -109.8408495 -0.530710E-01 0.111E+00 0.00 1.0 T 33 -109.6848190 0.156030E+00 0.136E+00 0.01 1.0 T 34 -109.9202038 -0.235385E+00 0.981E-01 0.02 1.0 T 35 -109.7330137 0.187190E+00 0.129E+00 0.01 1.0 T 36 -109.8070001 -0.739864E-01 0.105E+00 0.00 1.0 T 37 -109.8163324 -0.933226E-02 0.134E+00 0.00 1.0 T 38 -109.7386503 0.776821E-01 0.138E+00 0.01 1.0 T 39 -109.8235784 -0.849282E-01 0.115E+00 0.00 1.0 T 40 -109.8902229 -0.666444E-01 0.987E-01 0.00 1.0 T 41 -109.8811921 0.903074E-02 0.109E+00 0.00 1.0 T 42 -109.8676272 0.135650E-01 0.101E+00 0.00 1.0 T 43 -109.9327849 -0.651577E-01 0.663E-01 0.01 1.0 T 44 -109.9091484 0.236365E-01 0.707E-01 0.00 1.0 T 45 -109.9330517 -0.239033E-01 0.679E-01 0.00 1.0 T 46 -109.9103237 0.227280E-01 0.712E-01 0.00 1.0 T 47 -109.9142458 -0.392214E-02 0.710E-01 0.00 1.0 T 48 -109.9334385 -0.191927E-01 0.638E-01 0.00 1.0 T 49 -109.9555863 -0.221478E-01 0.584E-01 0.01 1.0 T 50 -109.9512251 0.436119E-02 0.538E-01 0.01 1.0 T 51 -109.9580421 -0.681694E-02 0.526E-01 0.01 1.0 T 52 -109.9586194 -0.577264E-03 0.507E-01 0.01 1.0 T 53 -109.9550256 0.359371E-02 0.467E-01 0.01 1.0 T 54 -109.9513991 0.362652E-02 0.454E-01 0.01 1.0 T 55 -109.9475799 0.381925E-02 0.452E-01 0.00 1.0 T 56 -109.9474845 0.954041E-04 0.440E-01 0.00 1.0 T 57 -109.9471414 0.343051E-03 0.431E-01 0.00 1.0 T 58 -109.9521531 -0.501169E-02 0.402E-01 0.01 1.0 T 59 -109.9493758 0.277730E-02 0.401E-01 0.00 1.0 T 60 -109.9528252 -0.344943E-02 0.364E-01 0.01 1.0 T 61 -109.9498334 0.299180E-02 0.372E-01 0.00 1.0 T 62 -109.9526466 -0.281315E-02 0.331E-01 0.01 1.0 T 63 -109.9550371 -0.239056E-02 0.303E-01 0.01 1.0 T 64 -109.9547849 0.252285E-03 0.291E-01 0.00 1.0 T 65 -109.9583274 -0.354250E-02 0.234E-01 0.01 1.0 T 66 -109.9600542 -0.172689E-02 0.199E-01 0.01 1.0 T 67 -109.9595730 0.481247E-03 0.189E-01 0.01 1.0 T 68 -109.9606434 -0.107044E-02 0.150E-01 0.01 1.0 T 69 -109.9607916 -0.148204E-03 0.121E-01 0.01 1.0 T 70 -109.9605081 0.283582E-03 0.874E-02 0.00 1.0 T 71 -109.9610932 -0.585113E-03 0.425E-02 0.01 1.0 T 72 -109.9610373 0.559181E-04 0.305E-02 0.00 1.0 T 73 -109.9611159 -0.786725E-04 0.176E-02 0.00 1.0 T 74 -109.9610821 0.337979E-04 0.199E-02 0.00 1.0 T 75 -109.9611219 -0.397647E-04 0.932E-03 0.00 1.5 T 76 -109.9611119 0.997032E-05 0.116E-02 0.00 1.2 T 77 -109.9611247 -0.127871E-04 0.777E-03 0.00 1.8 T 78 -109.9611249 -0.211495E-06 0.674E-03 0.00 2.1 T 79 -109.9611282 -0.332331E-05 0.340E-03 0.00 4.2 T 80 -109.9611296 -0.136837E-05 0.148E-03 0.00 9.6 T 81 -109.9611292 0.405836E-06 0.199E-03 0.00 7.1 T 82 -109.9611294 -0.223141E-06 0.141E-03 0.00 10.1 T 83 -109.9611296 -0.201131E-06 0.686E-04 0.00 20.6 T 84 -109.9611296 0.283461E-07 0.847E-04 0.00 16.7 T SCC iter. ... 0 min, 2.091 sec gradient ... 0 min, 0.133 sec * total energy : -109.9499108 Eh change 0.7091182E-02 Eh gradient norm : 0.0103674 Eh/α predicted -0.3056172E-02 (-143.10%) displ. norm : 0.7302169 α lambda -0.5120393E-02 maximum displ.: 0.2120914 α in ANC's #7, #61, #44, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -108.2755170 -0.108276E+03 0.357E+00 0.03 0.0 T 2 -66.7975954 0.414779E+02 0.167E+01 0.08 1.0 T 3 -79.8193950 -0.130218E+02 0.156E+01 0.03 1.0 T 4 -99.7262430 -0.199068E+02 0.103E+01 0.06 1.0 T 5 -95.9315658 0.379468E+01 0.116E+01 0.01 1.0 T 6 -98.3910576 -0.245949E+01 0.998E+00 0.01 1.0 T 7 -102.6406519 -0.424959E+01 0.783E+00 0.01 1.0 T 8 -91.5417056 0.110989E+02 0.105E+01 0.03 1.0 T 9 -103.7773579 -0.122357E+02 0.669E+00 0.01 1.0 T 10 -102.7601430 0.101721E+01 0.762E+00 0.01 1.0 T 11 -98.9574077 0.380274E+01 0.876E+00 0.01 1.0 T 12 -108.3033441 -0.934594E+01 0.442E+00 0.02 1.0 T 13 -103.0957441 0.520760E+01 0.703E+00 0.01 1.0 T 14 -106.4036961 -0.330795E+01 0.571E+00 0.04 1.0 T 15 -106.2532506 0.150446E+00 0.536E+00 0.01 1.0 T 16 -107.7829541 -0.152970E+01 0.396E+00 0.04 1.0 T 17 -108.2928547 -0.509901E+00 0.355E+00 0.03 1.0 T 18 -109.2853390 -0.992484E+00 0.266E+00 0.01 1.0 T 19 -109.2225890 0.627500E-01 0.267E+00 0.02 1.0 T 20 -109.7241411 -0.501552E+00 0.196E+00 0.01 1.0 T 21 -108.6873997 0.103674E+01 0.350E+00 0.02 1.0 T 22 -109.4188126 -0.731413E+00 0.250E+00 0.00 1.0 T 23 -109.5854730 -0.166660E+00 0.219E+00 0.01 1.0 T 24 -108.2862356 0.129924E+01 0.415E+00 0.03 1.0 T 25 -108.9104139 -0.624178E+00 0.330E+00 0.02 1.0 T 26 -108.3571073 0.553307E+00 0.378E+00 0.02 1.0 T 27 -109.2151161 -0.858009E+00 0.285E+00 0.01 1.0 T 28 -109.6785997 -0.463484E+00 0.216E+00 0.02 1.0 T 29 -109.6421022 0.364976E-01 0.194E+00 0.01 1.0 T 30 -109.7410862 -0.989841E-01 0.185E+00 0.00 1.0 T 31 -109.3737157 0.367371E+00 0.266E+00 0.01 1.0 T 32 -109.4735287 -0.998130E-01 0.248E+00 0.01 1.0 T 33 -109.6290690 -0.155540E+00 0.207E+00 0.01 1.0 T 34 -109.7593585 -0.130289E+00 0.165E+00 0.00 1.0 T 35 -109.6742275 0.851310E-01 0.179E+00 0.01 1.0 T 36 -109.6956260 -0.213985E-01 0.173E+00 0.00 1.0 T 37 -109.7467930 -0.511670E-01 0.157E+00 0.01 1.0 T 38 -109.7231257 0.236673E-01 0.154E+00 0.00 1.0 T 39 -109.8714248 -0.148299E+00 0.113E+00 0.00 1.0 T 40 -109.7549857 0.116439E+00 0.144E+00 0.01 1.0 T 41 -109.8600508 -0.105065E+00 0.119E+00 0.01 1.0 T 42 -109.7499312 0.110120E+00 0.150E+00 0.00 1.0 T 43 -109.6872304 0.627007E-01 0.162E+00 0.00 1.0 T 44 -109.8096902 -0.122460E+00 0.123E+00 0.00 1.0 T 45 -109.7674255 0.422647E-01 0.132E+00 0.01 1.0 T 46 -109.8161581 -0.487326E-01 0.114E+00 0.00 1.0 T 47 -109.4653075 0.350851E+00 0.194E+00 0.02 1.0 T 48 -109.8840280 -0.418721E+00 0.888E-01 0.00 1.0 T 49 -109.8509189 0.331092E-01 0.962E-01 0.00 1.0 T 50 -109.8923260 -0.414071E-01 0.805E-01 0.00 1.0 T 51 -109.8925035 -0.177528E-03 0.785E-01 0.00 1.0 T 52 -109.8146996 0.778039E-01 0.106E+00 0.01 1.0 T 53 -109.9508533 -0.136154E+00 0.503E-01 0.01 1.0 T 54 -109.9460227 0.483061E-02 0.481E-01 0.01 1.0 T 55 -109.9252203 0.208024E-01 0.605E-01 0.01 1.0 T 56 -109.9651304 -0.399101E-01 0.267E-01 0.01 1.0 T 57 -109.9655267 -0.396268E-03 0.223E-01 0.01 1.0 T 58 -109.9658621 -0.335470E-03 0.204E-01 0.01 1.0 T 59 -109.9707603 -0.489820E-02 0.167E-01 0.01 1.0 T 60 -109.9704596 0.300749E-03 0.169E-01 0.01 1.0 T 61 -109.9690006 0.145901E-02 0.189E-01 0.01 1.0 T 62 -109.9679924 0.100820E-02 0.205E-01 0.01 1.0 T 63 -109.9706712 -0.267883E-02 0.100E-01 0.01 1.0 T 64 -109.9718935 -0.122233E-02 0.542E-02 0.01 1.0 T 65 -109.9706126 0.128095E-02 0.116E-01 0.01 1.0 T 66 -109.9709652 -0.352594E-03 0.979E-02 0.01 1.0 T 67 -109.9716528 -0.687639E-03 0.528E-02 0.01 1.0 T 68 -109.9718481 -0.195273E-03 0.430E-02 0.01 1.0 T 69 -109.9709309 0.917226E-03 0.907E-02 0.01 1.0 T 70 -109.9718442 -0.913290E-03 0.411E-02 0.01 1.0 T 71 -109.9714579 0.386228E-03 0.659E-02 0.01 1.0 T 72 -109.9720284 -0.570432E-03 0.138E-02 0.01 1.0 T 73 -109.9720113 0.170532E-04 0.172E-02 0.01 1.0 T 74 -109.9720292 -0.178864E-04 0.110E-02 0.01 1.3 T 75 -109.9720342 -0.503408E-05 0.765E-03 0.01 1.8 T 76 -109.9720266 0.766650E-05 0.901E-03 0.01 1.6 T 77 -109.9720252 0.135801E-05 0.959E-03 0.01 1.5 T 78 -109.9720331 -0.789916E-05 0.560E-03 0.01 2.5 T 79 -109.9720350 -0.189752E-05 0.394E-03 0.01 3.6 T 80 -109.9720346 0.389732E-06 0.358E-03 0.01 3.9 T 81 -109.9720351 -0.432161E-06 0.344E-03 0.01 4.1 T 82 -109.9720357 -0.682243E-06 0.206E-03 0.01 6.9 T 83 -109.9720358 -0.105430E-06 0.134E-03 0.01 10.5 T 84 -109.9720352 0.656782E-06 0.250E-03 0.01 5.7 T 85 -109.9720359 -0.731039E-06 0.694E-04 0.01 20.4 T 86 -109.9720359 0.234227E-07 0.806E-04 0.01 17.5 T SCC iter. ... 0 min, 2.179 sec gradient ... 0 min, 0.136 sec * total energy : -109.9602941 Eh change -0.1038328E-01 Eh gradient norm : 0.0121472 Eh/α predicted -0.3925341E-02 ( -62.20%) displ. norm : 0.4961975 α lambda -0.3123137E-02 maximum displ.: 0.1484603 α in ANC's #5, #54, #48, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.8411470 -0.109841E+03 0.132E+00 0.01 0.0 T 2 -74.2550855 0.355861E+02 0.150E+01 0.03 1.0 T 3 -101.3080905 -0.270530E+02 0.934E+00 0.02 1.0 T 4 -102.8333233 -0.152523E+01 0.841E+00 0.04 1.0 T 5 -102.2246240 0.608699E+00 0.717E+00 0.02 1.0 T 6 -105.4560764 -0.323145E+01 0.587E+00 0.04 1.0 T 7 -107.1215332 -0.166546E+01 0.516E+00 0.00 1.0 T 8 -104.0732392 0.304829E+01 0.791E+00 0.08 1.0 T 9 -106.4443816 -0.237114E+01 0.528E+00 0.01 1.0 T 10 -107.6146895 -0.117031E+01 0.488E+00 0.01 1.0 T 11 -105.7976943 0.181700E+01 0.645E+00 0.02 1.0 T 12 -109.1044759 -0.330678E+01 0.295E+00 0.00 1.0 T 13 -107.2599079 0.184457E+01 0.465E+00 0.00 1.0 T 14 -108.3965947 -0.113669E+01 0.328E+00 0.03 1.0 T 15 -109.4105684 -0.101397E+01 0.206E+00 0.02 1.0 T 16 -109.5242884 -0.113720E+00 0.188E+00 0.00 1.0 T 17 -109.6247805 -0.100492E+00 0.187E+00 0.00 1.0 T 18 -109.7119341 -0.871536E-01 0.138E+00 0.01 1.0 T 19 -109.6290672 0.828669E-01 0.151E+00 0.01 1.0 T 20 -109.5638407 0.652266E-01 0.162E+00 0.02 1.0 T 21 -109.7877722 -0.223932E+00 0.122E+00 0.00 1.0 T 22 -109.8861709 -0.983987E-01 0.108E+00 0.00 1.0 T 23 -109.8762697 0.990119E-02 0.109E+00 0.00 1.0 T 24 -109.9345405 -0.582708E-01 0.732E-01 0.01 1.0 T 25 -109.9023532 0.321872E-01 0.736E-01 0.00 1.0 T 26 -109.9642662 -0.619130E-01 0.625E-01 0.00 1.0 T 27 -109.9367131 0.275532E-01 0.812E-01 0.01 1.0 T 28 -109.9674388 -0.307257E-01 0.569E-01 0.00 1.0 T 29 -109.9630772 0.436166E-02 0.598E-01 0.01 1.0 T 30 -109.9665516 -0.347449E-02 0.548E-01 0.00 1.0 T 31 -109.9681792 -0.162760E-02 0.491E-01 0.01 1.0 T 32 -109.9595414 0.863783E-02 0.524E-01 0.00 1.0 T 33 -109.9337183 0.258231E-01 0.621E-01 0.00 1.0 T 34 -109.9478363 -0.141179E-01 0.623E-01 0.01 1.0 T 35 -109.9781212 -0.302849E-01 0.301E-01 0.01 1.0 T 36 -109.9816272 -0.350602E-02 0.247E-01 0.01 1.0 T 37 -109.9755152 0.611202E-02 0.335E-01 0.00 1.0 T 38 -109.9812078 -0.569255E-02 0.241E-01 0.01 1.0 T 39 -109.9816043 -0.396488E-03 0.225E-01 0.01 1.0 T 40 -109.9824785 -0.874240E-03 0.209E-01 0.01 1.0 T 41 -109.9822408 0.237700E-03 0.209E-01 0.01 1.0 T 42 -109.9819466 0.294194E-03 0.190E-01 0.01 1.0 T 43 -109.9827977 -0.851096E-03 0.161E-01 0.01 1.0 T 44 -109.9822993 0.498437E-03 0.158E-01 0.01 1.0 T 45 -109.9805423 0.175699E-02 0.195E-01 0.00 1.0 T 46 -109.9851066 -0.456432E-02 0.795E-02 0.01 1.0 T 47 -109.9853005 -0.193928E-03 0.656E-02 0.01 1.0 T 48 -109.9850333 0.267211E-03 0.714E-02 0.01 1.0 T 49 -109.9849019 0.131458E-03 0.755E-02 0.01 1.0 T 50 -109.9855808 -0.678940E-03 0.195E-02 0.01 1.0 T 51 -109.9855453 0.354669E-04 0.260E-02 0.01 1.0 T 52 -109.9852298 0.315499E-03 0.552E-02 0.01 1.0 T 53 -109.9851132 0.116578E-03 0.610E-02 0.01 1.0 T 54 -109.9855807 -0.467419E-03 0.156E-02 0.01 1.0 T 55 -109.9855892 -0.849402E-05 0.143E-02 0.01 1.0 T 56 -109.9855749 0.142608E-04 0.181E-02 0.01 1.0 T 57 -109.9856019 -0.269553E-04 0.837E-03 0.01 1.7 T 58 -109.9856071 -0.524386E-05 0.389E-03 0.01 3.6 T 59 -109.9855819 0.252463E-04 0.141E-02 0.01 1.0 T 60 -109.9856073 -0.254329E-04 0.251E-03 0.01 5.6 T 61 -109.9856064 0.894226E-06 0.369E-03 0.01 3.8 T 62 -109.9856073 -0.932195E-06 0.248E-03 0.01 5.7 T 63 -109.9856068 0.568538E-06 0.357E-03 0.01 4.0 T 64 -109.9856069 -0.165525E-06 0.345E-03 0.01 4.1 T 65 -109.9856076 -0.686100E-06 0.224E-03 0.01 6.3 T 66 -109.9856079 -0.309255E-06 0.152E-03 0.01 9.3 T 67 -109.9856081 -0.178812E-06 0.880E-04 0.01 16.1 T 68 -109.9856080 0.757492E-07 0.121E-03 0.01 11.6 T 69 -109.9856081 -0.106463E-06 0.723E-04 0.01 19.6 T SCC iter. ... 0 min, 1.715 sec gradient ... 0 min, 0.135 sec * total energy : -109.9734774 Eh change -0.1318328E-01 Eh gradient norm : 0.0103570 Eh/α predicted -0.1946045E-02 ( -85.24%) displ. norm : 0.7437326 α lambda -0.5540415E-02 maximum displ.: 0.2457623 α in ANC's #5, #9, #54, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.5384127 -0.109538E+03 0.218E+00 0.02 0.0 T 2 -83.9796259 0.255588E+02 0.142E+01 0.04 1.0 T 3 -99.5982191 -0.156186E+02 0.103E+01 0.15 1.0 T 4 -101.9386758 -0.234046E+01 0.889E+00 0.01 1.0 T 5 -104.2950965 -0.235642E+01 0.689E+00 0.01 1.0 T 6 -104.8813810 -0.586285E+00 0.680E+00 0.01 1.0 T 7 -95.8791057 0.900228E+01 0.934E+00 0.01 1.0 T 8 -102.8556261 -0.697652E+01 0.763E+00 0.02 1.0 T 9 -104.2569372 -0.140131E+01 0.681E+00 0.03 1.0 T 10 -105.7994550 -0.154252E+01 0.574E+00 0.07 1.0 T 11 -106.4640820 -0.664627E+00 0.556E+00 0.01 1.0 T 12 -106.5361876 -0.721056E-01 0.523E+00 0.01 1.0 T 13 -105.1799366 0.135625E+01 0.591E+00 0.02 1.0 T 14 -107.5453514 -0.236541E+01 0.434E+00 0.02 1.0 T 15 -104.3312728 0.321408E+01 0.664E+00 0.02 1.0 T 16 -107.2145451 -0.288327E+01 0.460E+00 0.00 1.0 T 17 -107.6753441 -0.460799E+00 0.431E+00 0.01 1.0 T 18 -107.7421477 -0.668036E-01 0.429E+00 0.01 1.0 T 19 -109.0380853 -0.129594E+01 0.268E+00 0.00 1.0 T 20 -109.8677556 -0.829670E+00 0.160E+00 0.01 1.0 T 21 -109.9759187 -0.108163E+00 0.109E+00 0.01 1.0 T 22 -109.8592569 0.116662E+00 0.157E+00 0.00 1.0 T 23 -109.9011521 -0.418952E-01 0.144E+00 0.00 1.0 T 24 -109.9334065 -0.322544E-01 0.138E+00 0.00 1.0 T 25 -109.9480216 -0.146151E-01 0.127E+00 0.00 1.0 T 26 -109.4502575 0.497764E+00 0.211E+00 0.00 1.0 T 27 -109.0455871 0.404670E+00 0.276E+00 0.03 1.0 T 28 -109.2541849 -0.208598E+00 0.234E+00 0.04 1.0 T 29 -109.5144103 -0.260225E+00 0.197E+00 0.03 1.0 T 30 -109.7843180 -0.269908E+00 0.144E+00 0.01 1.0 T 31 -109.6114087 0.172909E+00 0.180E+00 0.03 1.0 T 32 -109.5377098 0.736988E-01 0.194E+00 0.03 1.0 T 33 -109.5331153 0.459452E-02 0.188E+00 0.04 1.0 T 34 -109.9365291 -0.403414E+00 0.867E-01 0.01 1.0 T 35 -109.6651219 0.271407E+00 0.162E+00 0.03 1.0 T 36 -109.9414489 -0.276327E+00 0.780E-01 0.01 1.0 T 37 -109.9269185 0.145305E-01 0.827E-01 0.01 1.0 T 38 -109.9770710 -0.501526E-01 0.638E-01 0.01 1.0 T 39 -109.9623725 0.146985E-01 0.704E-01 0.00 1.0 T 40 -109.9799286 -0.175561E-01 0.586E-01 0.01 1.0 T 41 -109.9521577 0.277710E-01 0.772E-01 0.00 1.0 T 42 -109.9395976 0.125600E-01 0.841E-01 0.00 1.0 T 43 -109.9770085 -0.374109E-01 0.636E-01 0.00 1.0 T 44 -109.9538324 0.231761E-01 0.756E-01 0.00 1.0 T 45 -109.9764232 -0.225908E-01 0.603E-01 0.00 1.0 T 46 -109.9992663 -0.228431E-01 0.414E-01 0.00 1.0 T 47 -109.9983897 0.876588E-03 0.434E-01 0.00 1.0 T 48 -109.9973378 0.105192E-02 0.445E-01 0.00 1.0 T 49 -110.0076702 -0.103324E-01 0.335E-01 0.00 1.0 T 50 -110.0068313 0.838889E-03 0.334E-01 0.00 1.0 T 51 -110.0129876 -0.615630E-02 0.248E-01 0.00 1.0 T 52 -110.0174665 -0.447888E-02 0.152E-01 0.00 1.0 T 53 -110.0181570 -0.690543E-03 0.116E-01 0.00 1.0 T 54 -110.0194599 -0.130291E-02 0.494E-02 0.00 1.0 T 55 -110.0171374 0.232252E-02 0.139E-01 0.00 1.0 T 56 -110.0167448 0.392624E-03 0.149E-01 0.00 1.0 T 57 -110.0190059 -0.226113E-02 0.764E-02 0.00 1.0 T 58 -110.0196225 -0.616593E-03 0.285E-02 0.00 1.0 T 59 -110.0194264 0.196117E-03 0.474E-02 0.00 1.0 T 60 -110.0196583 -0.231930E-03 0.194E-02 0.00 1.0 T 61 -110.0195993 0.590173E-04 0.292E-02 0.00 1.0 T 62 -110.0196296 -0.303025E-04 0.239E-02 0.00 1.0 T 63 -110.0196331 -0.349635E-05 0.230E-02 0.00 1.0 T 64 -110.0195888 0.442656E-04 0.289E-02 0.00 1.0 T 65 -110.0196811 -0.922416E-04 0.111E-02 0.00 1.3 T 66 -110.0196862 -0.509917E-05 0.848E-03 0.00 1.7 T 67 -110.0196883 -0.209179E-05 0.684E-03 0.00 2.1 T 68 -110.0196897 -0.145649E-05 0.582E-03 0.00 2.4 T 69 -110.0196907 -0.956709E-06 0.471E-03 0.00 3.0 T 70 -110.0196909 -0.249727E-06 0.434E-03 0.00 3.3 T 71 -110.0196910 -0.571799E-07 0.403E-03 0.00 3.5 T 72 -110.0196921 -0.113028E-05 0.284E-03 0.00 5.0 T 73 -110.0196923 -0.165438E-06 0.254E-03 0.00 5.6 T 74 -110.0196925 -0.256542E-06 0.207E-03 0.00 6.8 T 75 -110.0196925 0.633303E-07 0.214E-03 0.00 6.6 T 76 -110.0196929 -0.439493E-06 0.115E-03 0.00 12.3 T 77 -110.0196930 -0.126874E-06 0.615E-04 0.00 23.0 T 78 -110.0196931 -0.360655E-07 0.318E-04 0.00 44.5 T SCC iter. ... 0 min, 1.982 sec gradient ... 0 min, 0.133 sec * total energy : -110.0072161 Eh change -0.3373874E-01 Eh gradient norm : 0.0083060 Eh/α predicted -0.4302511E-02 ( -87.25%) displ. norm : 0.7787541 α lambda -0.3917202E-02 maximum displ.: 0.2182343 α in ANC's #5, #48, #9, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.9614331 -0.109961E+03 0.123E+00 0.01 0.0 T 2 -89.5429995 0.204184E+02 0.127E+01 0.02 1.0 T 3 -97.6542114 -0.811121E+01 0.900E+00 0.03 1.0 T 4 -97.8714655 -0.217254E+00 0.812E+00 0.03 1.0 T 5 -106.0589760 -0.818751E+01 0.543E+00 0.04 1.0 T 6 -103.9968004 0.206218E+01 0.771E+00 0.02 1.0 T 7 -103.0795635 0.917237E+00 0.852E+00 0.03 1.0 T 8 -106.3482595 -0.326870E+01 0.529E+00 0.02 1.0 T 9 -107.6378433 -0.128958E+01 0.409E+00 0.03 1.0 T 10 -106.4008769 0.123697E+01 0.582E+00 0.01 1.0 T 11 -105.6126864 0.788191E+00 0.506E+00 0.01 1.0 T 12 -106.0479901 -0.435304E+00 0.584E+00 0.02 1.0 T 13 -107.1973928 -0.114940E+01 0.481E+00 0.01 1.0 T 14 -109.5134320 -0.231604E+01 0.238E+00 0.01 1.0 T 15 -109.5170451 -0.361315E-02 0.219E+00 0.00 1.0 T 16 -109.4533285 0.637167E-01 0.222E+00 0.00 1.0 T 17 -109.6629885 -0.209660E+00 0.190E+00 0.01 1.0 T 18 -109.8018742 -0.138886E+00 0.156E+00 0.00 1.0 T 19 -109.7246626 0.772115E-01 0.161E+00 0.00 1.0 T 20 -109.7647914 -0.401287E-01 0.166E+00 0.01 1.0 T 21 -109.9312826 -0.166491E+00 0.111E+00 0.01 1.0 T 22 -109.9379753 -0.669270E-02 0.121E+00 0.00 1.0 T 23 -109.9592711 -0.212958E-01 0.113E+00 0.01 1.0 T 24 -109.9179697 0.413014E-01 0.122E+00 0.00 1.0 T 25 -109.7282369 0.189733E+00 0.160E+00 0.02 1.0 T 26 -109.9009988 -0.172762E+00 0.110E+00 0.02 1.0 T 27 -110.0371113 -0.136113E+00 0.365E-01 0.00 1.0 T 28 -109.9658942 0.712171E-01 0.804E-01 0.01 1.0 T 29 -109.9126038 0.532904E-01 0.101E+00 0.02 1.0 T 30 -109.9488031 -0.361993E-01 0.868E-01 0.02 1.0 T 31 -110.0187765 -0.699735E-01 0.499E-01 0.01 1.0 T 32 -110.0318652 -0.130886E-01 0.366E-01 0.01 1.0 T 33 -110.0000696 0.317956E-01 0.598E-01 0.01 1.0 T 34 -110.0098880 -0.981839E-02 0.545E-01 0.01 1.0 T 35 -110.0287292 -0.188412E-01 0.414E-01 0.01 1.0 T 36 -110.0378114 -0.908214E-02 0.329E-01 0.00 1.0 T 37 -110.0369222 0.889213E-03 0.321E-01 0.00 1.0 T 38 -110.0380023 -0.108010E-02 0.294E-01 0.00 1.0 T 39 -110.0425505 -0.454824E-02 0.225E-01 0.00 1.0 T 40 -110.0426789 -0.128422E-03 0.189E-01 0.00 1.0 T 41 -110.0434638 -0.784895E-03 0.169E-01 0.00 1.0 T 42 -110.0429241 0.539699E-03 0.173E-01 0.00 1.0 T 43 -110.0436435 -0.719365E-03 0.154E-01 0.00 1.0 T 44 -110.0436620 -0.185010E-04 0.162E-01 0.00 1.0 T 45 -110.0451521 -0.149007E-02 0.110E-01 0.00 1.0 T 46 -110.0452544 -0.102339E-03 0.104E-01 0.00 1.0 T 47 -110.0456113 -0.356865E-03 0.687E-02 0.00 1.0 T 48 -110.0456136 -0.237546E-05 0.571E-02 0.00 1.0 T 49 -110.0458404 -0.226741E-03 0.380E-02 0.00 1.0 T 50 -110.0459119 -0.715164E-04 0.279E-02 0.00 1.0 T 51 -110.0458837 0.282134E-04 0.286E-02 0.00 1.0 T 52 -110.0458990 -0.152686E-04 0.253E-02 0.00 1.0 T 53 -110.0459457 -0.467814E-04 0.151E-02 0.00 1.0 T 54 -110.0459535 -0.773168E-05 0.122E-02 0.00 1.2 T 55 -110.0459623 -0.886047E-05 0.614E-03 0.00 2.3 T 56 -110.0459626 -0.227580E-06 0.585E-03 0.00 2.4 T 57 -110.0459650 -0.246070E-05 0.373E-03 0.00 3.8 T 58 -110.0459641 0.904677E-06 0.426E-03 0.00 3.3 T 59 -110.0459636 0.502977E-06 0.450E-03 0.00 3.1 T 60 -110.0459651 -0.151763E-05 0.281E-03 0.00 5.0 T 61 -110.0459654 -0.288377E-06 0.230E-03 0.00 6.2 T 62 -110.0459656 -0.132192E-06 0.192E-03 0.00 7.4 T 63 -110.0459658 -0.256749E-06 0.128E-03 0.00 11.0 T 64 -110.0459658 -0.117495E-07 0.122E-03 0.00 11.5 T 65 -110.0459659 -0.895639E-07 0.759E-04 0.00 18.6 T 66 -110.0459660 -0.463145E-07 0.547E-04 0.00 25.9 T SCC iter. ... 0 min, 1.648 sec gradient ... 0 min, 0.134 sec * total energy : -110.0322009 Eh change -0.2498477E-01 Eh gradient norm : 0.0095937 Eh/α predicted -0.3146417E-02 ( -87.41%) displ. norm : 0.8640010 α lambda -0.5375765E-02 maximum displ.: 0.2657037 α in ANC's #12, #9, #5, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.3782248 -0.109378E+03 0.267E+00 0.01 0.0 T 2 -78.3045805 0.310736E+02 0.143E+01 0.02 1.0 T 3 -95.3721461 -0.170676E+02 0.109E+01 0.09 1.0 T 4 -99.1928635 -0.382072E+01 0.105E+01 0.09 1.0 T 5 -105.8279537 -0.663509E+01 0.608E+00 0.03 1.0 T 6 -103.1882582 0.263970E+01 0.894E+00 0.04 1.0 T 7 -105.8511654 -0.266291E+01 0.635E+00 0.02 1.0 T 8 -99.4689229 0.638224E+01 0.860E+00 0.02 1.0 T 9 -103.9021450 -0.443322E+01 0.608E+00 0.03 1.0 T 10 -103.0000199 0.902125E+00 0.817E+00 0.05 1.0 T 11 -107.6192404 -0.461922E+01 0.480E+00 0.01 1.0 T 12 -105.7717860 0.184745E+01 0.636E+00 0.01 1.0 T 13 -106.9975115 -0.122573E+01 0.517E+00 0.01 1.0 T 14 -107.9719921 -0.974481E+00 0.484E+00 0.01 1.0 T 15 -106.2937907 0.167820E+01 0.546E+00 0.02 1.0 T 16 -108.2646887 -0.197090E+01 0.364E+00 0.00 1.0 T 17 -108.3067436 -0.420548E-01 0.366E+00 0.01 1.0 T 18 -109.0187772 -0.712034E+00 0.272E+00 0.02 1.0 T 19 -108.4141539 0.604623E+00 0.359E+00 0.03 1.0 T 20 -109.6087304 -0.119458E+01 0.218E+00 0.01 1.0 T 21 -109.7336863 -0.124956E+00 0.175E+00 0.00 1.0 T 22 -109.3837880 0.349898E+00 0.237E+00 0.01 1.0 T 23 -109.8851388 -0.501351E+00 0.118E+00 0.01 1.0 T 24 -109.9261701 -0.410314E-01 0.115E+00 0.01 1.0 T 25 -109.3200741 0.606096E+00 0.229E+00 0.03 1.0 T 26 -109.1267867 0.193287E+00 0.247E+00 0.03 1.0 T 27 -109.7050277 -0.578241E+00 0.166E+00 0.02 1.0 T 28 -109.9630188 -0.257991E+00 0.109E+00 0.00 1.0 T 29 -109.9912301 -0.282112E-01 0.819E-01 0.01 1.0 T 30 -110.0027429 -0.115128E-01 0.824E-01 0.01 1.0 T 31 -109.9648935 0.378494E-01 0.102E+00 0.00 1.0 T 32 -110.0135404 -0.486469E-01 0.793E-01 0.00 1.0 T 33 -110.0320200 -0.184796E-01 0.655E-01 0.00 1.0 T 34 -110.0002033 0.318167E-01 0.864E-01 0.00 1.0 T 35 -109.9858856 0.143177E-01 0.934E-01 0.00 1.0 T 36 -110.0312502 -0.453646E-01 0.619E-01 0.00 1.0 T 37 -109.9827497 0.485005E-01 0.828E-01 0.01 1.0 T 38 -110.0623834 -0.796337E-01 0.325E-01 0.01 1.0 T 39 -110.0338409 0.285426E-01 0.550E-01 0.02 1.0 T 40 -110.0491082 -0.152673E-01 0.418E-01 0.01 1.0 T 41 -110.0632806 -0.141725E-01 0.257E-01 0.01 1.0 T 42 -110.0552704 0.801019E-02 0.336E-01 0.01 1.0 T 43 -110.0551468 0.123622E-03 0.359E-01 0.01 1.0 T 44 -110.0658657 -0.107189E-01 0.240E-01 0.01 1.0 T 45 -110.0690833 -0.321762E-02 0.145E-01 0.01 1.0 T 46 -110.0684098 0.673537E-03 0.152E-01 0.01 1.0 T 47 -110.0689654 -0.555637E-03 0.132E-01 0.01 1.0 T 48 -110.0690114 -0.459535E-04 0.121E-01 0.01 1.0 T 49 -110.0688553 0.156104E-03 0.125E-01 0.01 1.0 T 50 -110.0678199 0.103538E-02 0.149E-01 0.01 1.0 T 51 -110.0695878 -0.176786E-02 0.886E-02 0.01 1.0 T 52 -110.0694622 0.125568E-03 0.959E-02 0.01 1.0 T 53 -110.0700296 -0.567410E-03 0.634E-02 0.01 1.0 T 54 -110.0699044 0.125206E-03 0.746E-02 0.01 1.0 T 55 -110.0698843 0.201296E-04 0.795E-02 0.01 1.0 T 56 -110.0701787 -0.294445E-03 0.473E-02 0.01 1.0 T 57 -110.0699998 0.178927E-03 0.596E-02 0.01 1.0 T 58 -110.0702502 -0.250425E-03 0.380E-02 0.01 1.0 T 59 -110.0703354 -0.851969E-04 0.287E-02 0.01 1.0 T 60 -110.0703830 -0.476174E-04 0.170E-02 0.01 1.0 T 61 -110.0704001 -0.171072E-04 0.131E-02 0.01 1.1 T 62 -110.0704051 -0.491978E-05 0.964E-03 0.01 1.5 T 63 -110.0704164 -0.113021E-04 0.547E-03 0.00 2.6 T 64 -110.0704178 -0.145963E-05 0.350E-03 0.00 4.0 T 65 -110.0704158 0.204936E-05 0.484E-03 0.00 2.9 T 66 -110.0704163 -0.541359E-06 0.431E-03 0.00 3.3 T 67 -110.0704083 0.800114E-05 0.852E-03 0.00 1.7 T 68 -110.0704166 -0.832180E-05 0.408E-03 0.00 3.5 T 69 -110.0704175 -0.824369E-06 0.309E-03 0.00 4.6 T 70 -110.0704184 -0.942761E-06 0.188E-03 0.00 7.5 T 71 -110.0704188 -0.368490E-06 0.743E-04 0.00 19.0 T 72 -110.0704188 -0.424921E-07 0.409E-04 0.00 34.6 T SCC iter. ... 0 min, 1.804 sec gradient ... 0 min, 0.134 sec * total energy : -110.0561369 Eh change -0.2393603E-01 Eh gradient norm : 0.0090872 Eh/α predicted -0.4694382E-02 ( -80.39%) displ. norm : 0.8650948 α lambda -0.4958453E-02 maximum displ.: 0.2249509 α in ANC's #12, #9, #46, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.4562062 -0.109456E+03 0.254E+00 0.00 0.0 T 2 -84.9796085 0.244766E+02 0.140E+01 0.05 1.0 T 3 -100.4405829 -0.154610E+02 0.967E+00 0.08 1.0 T 4 -103.9528999 -0.351232E+01 0.709E+00 0.03 1.0 T 5 -99.4850775 0.446782E+01 0.930E+00 0.05 1.0 T 6 -97.5134012 0.197168E+01 0.889E+00 0.03 1.0 T 7 -104.6932740 -0.717987E+01 0.670E+00 0.05 1.0 T 8 -104.0284952 0.664779E+00 0.702E+00 0.05 1.0 T 9 -104.1777489 -0.149254E+00 0.714E+00 0.04 1.0 T 10 -105.7173976 -0.153965E+01 0.626E+00 0.05 1.0 T 11 -107.1900796 -0.147268E+01 0.462E+00 0.02 1.0 T 12 -104.3500906 0.283999E+01 0.696E+00 0.05 1.0 T 13 -107.0078923 -0.265780E+01 0.496E+00 0.05 1.0 T 14 -106.2629755 0.744917E+00 0.563E+00 0.00 1.0 T 15 -108.2892925 -0.202632E+01 0.413E+00 0.01 1.0 T 16 -108.8311980 -0.541906E+00 0.326E+00 0.00 1.0 T 17 -109.1453069 -0.314109E+00 0.274E+00 0.00 1.0 T 18 -108.9113277 0.233979E+00 0.301E+00 0.01 1.0 T 19 -108.8754649 0.358628E-01 0.304E+00 0.01 1.0 T 20 -109.9064952 -0.103103E+01 0.147E+00 0.01 1.0 T 21 -108.2578569 0.164864E+01 0.387E+00 0.01 1.0 T 22 -109.0133749 -0.755518E+00 0.317E+00 0.02 1.0 T 23 -109.0357429 -0.223680E-01 0.266E+00 0.02 1.0 T 24 -109.6267632 -0.591020E+00 0.195E+00 0.01 1.0 T 25 -109.8121624 -0.185399E+00 0.149E+00 0.03 1.0 T 26 -109.3387545 0.473408E+00 0.236E+00 0.00 1.0 T 27 -109.5866580 -0.247904E+00 0.196E+00 0.01 1.0 T 28 -108.2811512 0.130551E+01 0.374E+00 0.00 1.0 T 29 -109.5203912 -0.123924E+01 0.194E+00 0.02 1.0 T 30 -108.9243822 0.596009E+00 0.270E+00 0.02 1.0 T 31 -108.8877940 0.365882E-01 0.273E+00 0.03 1.0 T 32 -108.8891699 -0.137587E-02 0.272E+00 0.02 1.0 T 33 -108.9113743 -0.222044E-01 0.268E+00 0.02 1.0 T 34 -108.8240302 0.873441E-01 0.277E+00 0.01 1.0 T 35 -108.7572596 0.667706E-01 0.283E+00 0.02 1.0 T 36 -108.7785181 -0.212585E-01 0.281E+00 0.01 1.0 T 37 -108.9071284 -0.128610E+00 0.265E+00 0.02 1.0 T 38 -109.2317706 -0.324642E+00 0.223E+00 0.02 1.0 T 39 -109.3874137 -0.155643E+00 0.204E+00 0.01 1.0 T 40 -109.3616614 0.257523E-01 0.208E+00 0.01 1.0 T 41 -109.3321758 0.294857E-01 0.212E+00 0.01 1.0 T 42 -109.3928006 -0.606249E-01 0.203E+00 0.01 1.0 T 43 -109.5955261 -0.202725E+00 0.171E+00 0.01 1.0 T 44 -109.7564466 -0.160921E+00 0.141E+00 0.01 1.0 T 45 -109.7683809 -0.119342E-01 0.138E+00 0.01 1.0 T 46 -109.8109200 -0.425392E-01 0.129E+00 0.01 1.0 T 47 -110.0060480 -0.195128E+00 0.721E-01 0.01 1.0 T 48 -110.0236508 -0.176028E-01 0.650E-01 0.01 1.0 T 49 -110.0169597 0.669107E-02 0.677E-01 0.01 1.0 T 50 -110.0799417 -0.629820E-01 0.296E-01 0.00 1.0 T 51 -110.0854314 -0.548965E-02 0.175E-01 0.01 1.0 T 52 -110.0856593 -0.227954E-03 0.166E-01 0.00 1.0 T 53 -110.0786421 0.701724E-02 0.275E-01 0.00 1.0 T 54 -110.0866017 -0.795961E-02 0.137E-01 0.01 1.0 T 55 -110.0800665 0.653516E-02 0.234E-01 0.01 1.0 T 56 -110.0872951 -0.722855E-02 0.101E-01 0.01 1.0 T 57 -110.0877832 -0.488122E-03 0.884E-02 0.01 1.0 T 58 -110.0875997 0.183519E-03 0.894E-02 0.01 1.0 T 59 -110.0878550 -0.255334E-03 0.798E-02 0.01 1.0 T 60 -110.0881845 -0.329476E-03 0.606E-02 0.01 1.0 T 61 -110.0876568 0.527719E-03 0.771E-02 0.01 1.0 T 62 -110.0883713 -0.714473E-03 0.453E-02 0.01 1.0 T 63 -110.0884977 -0.126423E-03 0.273E-02 0.01 1.0 T 64 -110.0883960 0.101736E-03 0.361E-02 0.01 1.0 T 65 -110.0884797 -0.837537E-04 0.260E-02 0.01 1.0 T 66 -110.0884923 -0.126188E-04 0.228E-02 0.01 1.0 T 67 -110.0885401 -0.477565E-04 0.143E-02 0.01 1.0 T 68 -110.0884801 0.599497E-04 0.239E-02 0.01 1.0 T 69 -110.0885534 -0.732754E-04 0.951E-03 0.01 1.5 T 70 -110.0885510 0.237827E-05 0.105E-02 0.01 1.3 T 71 -110.0885632 -0.121303E-04 0.598E-03 0.01 2.4 T 72 -110.0885608 0.240241E-05 0.705E-03 0.01 2.0 T 73 -110.0885671 -0.634652E-05 0.286E-03 0.01 4.9 T 74 -110.0885680 -0.891883E-06 0.108E-03 0.01 13.0 T 75 -110.0885680 -0.334088E-07 0.945E-04 0.01 15.0 T 76 -110.0885662 0.180730E-05 0.350E-03 0.01 4.0 T 77 -110.0885681 -0.190754E-05 0.255E-04 0.01 55.4 T 78 -110.0885681 0.522817E-07 0.626E-04 0.01 22.6 T SCC iter. ... 0 min, 1.977 sec gradient ... 0 min, 0.138 sec * total energy : -110.0733790 Eh change -0.1724211E-01 Eh gradient norm : 0.0108553 Eh/α predicted -0.4334658E-02 ( -74.86%) displ. norm : 0.8328278 α lambda -0.5317761E-02 maximum displ.: 0.3044940 α in ANC's #46, #75, #12, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -108.4833571 -0.108483E+03 0.390E+00 0.01 0.0 T 2 -38.3746471 0.701087E+02 0.182E+01 0.01 1.0 T 3 -71.2137766 -0.328391E+02 0.136E+01 0.05 1.0 T 4 -56.4789066 0.147349E+02 0.141E+01 0.10 1.0 T 5 -96.9509399 -0.404720E+02 0.101E+01 0.03 1.0 T 6 -102.5414226 -0.559048E+01 0.900E+00 0.06 1.0 T 7 -101.8258970 0.715526E+00 0.888E+00 0.08 1.0 T 8 -105.0757936 -0.324990E+01 0.653E+00 0.04 1.0 T 9 -102.9162252 0.215957E+01 0.806E+00 0.01 1.0 T 10 -105.1333691 -0.221714E+01 0.649E+00 0.01 1.0 T 11 -106.6347517 -0.150138E+01 0.539E+00 0.01 1.0 T 12 -107.1569733 -0.522222E+00 0.498E+00 0.02 1.0 T 13 -104.2492846 0.290769E+01 0.727E+00 0.03 1.0 T 14 -107.8897414 -0.364046E+01 0.408E+00 0.02 1.0 T 15 -107.4162608 0.473481E+00 0.453E+00 0.01 1.0 T 16 -108.0666907 -0.650430E+00 0.388E+00 0.00 1.0 T 17 -107.9214450 0.145246E+00 0.387E+00 0.02 1.0 T 18 -106.8473210 0.107412E+01 0.488E+00 0.02 1.0 T 19 -108.3159082 -0.146859E+01 0.339E+00 0.01 1.0 T 20 -107.9694212 0.346487E+00 0.417E+00 0.02 1.0 T 21 -108.3361587 -0.366737E+00 0.384E+00 0.00 1.0 T 22 -109.1739266 -0.837768E+00 0.263E+00 0.00 1.0 T 23 -107.9672910 0.120664E+01 0.414E+00 0.01 1.0 T 24 -108.1890968 -0.221806E+00 0.391E+00 0.01 1.0 T 25 -109.0275605 -0.838464E+00 0.267E+00 0.04 1.0 T 26 -108.0891542 0.938406E+00 0.400E+00 0.00 1.0 T 27 -108.4423078 -0.353154E+00 0.340E+00 0.02 1.0 T 28 -109.1753395 -0.733032E+00 0.322E+00 0.02 1.0 T 29 -109.3360320 -0.160693E+00 0.267E+00 0.01 1.0 T 30 -109.3795990 -0.435669E-01 0.228E+00 0.03 1.0 T 31 -109.3698532 0.974577E-02 0.220E+00 0.03 1.0 T 32 -108.8301764 0.539677E+00 0.281E+00 0.01 1.0 T 33 -109.8640446 -0.103387E+01 0.129E+00 0.01 1.0 T 34 -110.0361809 -0.172136E+00 0.805E-01 0.00 1.0 T 35 -109.9051909 0.130990E+00 0.125E+00 0.01 1.0 T 36 -109.9782742 -0.730833E-01 0.102E+00 0.00 1.0 T 37 -110.0612123 -0.829381E-01 0.623E-01 0.00 1.0 T 38 -109.5569779 0.504234E+00 0.202E+00 0.00 1.0 T 39 -109.9852504 -0.428272E+00 0.103E+00 0.00 1.0 T 40 -110.0579497 -0.726993E-01 0.620E-01 0.00 1.0 T 41 -110.0720069 -0.140572E-01 0.525E-01 0.00 1.0 T 42 -110.0906767 -0.186697E-01 0.365E-01 0.01 1.0 T 43 -110.1062651 -0.155884E-01 0.156E-01 0.01 1.0 T 44 -110.1043184 0.194671E-02 0.171E-01 0.01 1.0 T 45 -110.1068397 -0.252133E-02 0.112E-01 0.01 1.0 T 46 -110.0990728 0.776695E-02 0.270E-01 0.01 1.0 T 47 -110.1067020 -0.762916E-02 0.111E-01 0.01 1.0 T 48 -110.1003947 0.630730E-02 0.227E-01 0.01 1.0 T 49 -110.0974599 0.293478E-02 0.262E-01 0.01 1.0 T 50 -110.1065215 -0.906167E-02 0.106E-01 0.01 1.0 T 51 -110.1058084 0.713114E-03 0.125E-01 0.01 1.0 T 52 -110.0993315 0.647693E-02 0.240E-01 0.01 1.0 T 53 -110.1082137 -0.888216E-02 0.166E-02 0.01 1.0 T 54 -110.1080179 0.195760E-03 0.432E-02 0.01 1.0 T 55 -110.1072456 0.772347E-03 0.811E-02 0.01 1.0 T 56 -110.1073510 -0.105465E-03 0.788E-02 0.01 1.0 T 57 -110.1081952 -0.844209E-03 0.205E-02 0.01 1.0 T 58 -110.1081506 0.446609E-04 0.260E-02 0.01 1.0 T 59 -110.1082106 -0.600673E-04 0.180E-02 0.01 1.0 T 60 -110.1082272 -0.165712E-04 0.131E-02 0.01 1.1 T 61 -110.1081945 0.327632E-04 0.192E-02 0.01 1.0 T 62 -110.1081932 0.127846E-05 0.182E-02 0.01 1.0 T 63 -110.1081277 0.654500E-04 0.279E-02 0.01 1.0 T 64 -110.1082241 -0.963486E-04 0.112E-02 0.01 1.3 T 65 -110.1082245 -0.418622E-06 0.120E-02 0.01 1.2 T 66 -110.1082341 -0.962711E-05 0.796E-03 0.01 1.8 T 67 -110.1082241 0.100293E-04 0.111E-02 0.01 1.3 T 68 -110.1082393 -0.152214E-04 0.506E-03 0.01 2.8 T 69 -110.1082404 -0.108714E-05 0.411E-03 0.01 3.4 T 70 -110.1082428 -0.240868E-05 0.123E-03 0.01 11.5 T 71 -110.1082429 -0.121981E-06 0.716E-04 0.01 19.8 T 72 -110.1082425 0.454574E-06 0.193E-03 0.01 7.3 T 73 -110.1082428 -0.292861E-06 0.130E-03 0.01 10.9 T 74 -110.1082427 0.375427E-07 0.131E-03 0.01 10.8 T 75 -110.1082430 -0.232612E-06 0.505E-04 0.01 28.0 T SCC iter. ... 0 min, 1.866 sec gradient ... 0 min, 0.135 sec * total energy : -110.0927239 Eh change -0.1934488E-01 Eh gradient norm : 0.0106106 Eh/α predicted -0.4503089E-02 ( -76.72%) displ. norm : 0.6110553 α lambda -0.3467614E-02 maximum displ.: 0.1833740 α in ANC's #75, #46, #9, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.4955665 -0.109496E+03 0.209E+00 0.00 0.0 T 2 -18.0116371 0.914839E+02 0.170E+01 0.04 1.0 T 3 -89.8379981 -0.718264E+02 0.105E+01 0.03 1.0 T 4 -94.5457786 -0.470778E+01 0.955E+00 0.12 1.0 T 5 -101.2176812 -0.667190E+01 0.907E+00 0.05 1.0 T 6 -105.9526748 -0.473499E+01 0.551E+00 0.01 1.0 T 7 -103.4735872 0.247909E+01 0.789E+00 0.05 1.0 T 8 -106.5353907 -0.306180E+01 0.531E+00 0.02 1.0 T 9 -106.7709302 -0.235539E+00 0.476E+00 0.00 1.0 T 10 -107.8320858 -0.106116E+01 0.426E+00 0.02 1.0 T 11 -109.0373490 -0.120526E+01 0.306E+00 0.01 1.0 T 12 -104.9476086 0.408974E+01 0.721E+00 0.04 1.0 T 13 -107.4111368 -0.246353E+01 0.464E+00 0.01 1.0 T 14 -107.8570955 -0.445959E+00 0.411E+00 0.02 1.0 T 15 -107.8070387 0.500568E-01 0.406E+00 0.02 1.0 T 16 -108.0880682 -0.281029E+00 0.393E+00 0.01 1.0 T 17 -107.5501447 0.537923E+00 0.412E+00 0.01 1.0 T 18 -109.3045494 -0.175440E+01 0.272E+00 0.00 1.0 T 19 -109.7535970 -0.449048E+00 0.183E+00 0.00 1.0 T 20 -109.7131266 0.404704E-01 0.199E+00 0.01 1.0 T 21 -109.7482451 -0.351185E-01 0.181E+00 0.01 1.0 T 22 -108.6766153 0.107163E+01 0.325E+00 0.01 1.0 T 23 -109.2152133 -0.538598E+00 0.250E+00 0.03 1.0 T 24 -108.3179302 0.897283E+00 0.331E+00 0.03 1.0 T 25 -108.4151779 -0.972477E-01 0.321E+00 0.02 1.0 T 26 -108.5892764 -0.174098E+00 0.304E+00 0.02 1.0 T 27 -108.5768055 0.124709E-01 0.306E+00 0.03 1.0 T 28 -108.8384775 -0.261672E+00 0.282E+00 0.03 1.0 T 29 -109.5794347 -0.740957E+00 0.189E+00 0.02 1.0 T 30 -109.2185547 0.360880E+00 0.234E+00 0.02 1.0 T 31 -109.1718595 0.466952E-01 0.239E+00 0.01 1.0 T 32 -109.1239613 0.478981E-01 0.245E+00 0.01 1.0 T 33 -109.1396961 -0.157347E-01 0.242E+00 0.01 1.0 T 34 -109.4317702 -0.292074E+00 0.203E+00 0.01 1.0 T 35 -109.7454537 -0.313684E+00 0.150E+00 0.01 1.0 T 36 -109.8186434 -0.731897E-01 0.135E+00 0.01 1.0 T 37 -109.8199103 -0.126695E-02 0.135E+00 0.01 1.0 T 38 -109.8347886 -0.148782E-01 0.132E+00 0.01 1.0 T 39 -109.9006024 -0.658139E-01 0.115E+00 0.02 1.0 T 40 -110.0228475 -0.122245E+00 0.769E-01 0.01 1.0 T 41 -110.0761146 -0.532670E-01 0.512E-01 0.01 1.0 T 42 -110.0797114 -0.359679E-02 0.481E-01 0.01 1.0 T 43 -110.1097319 -0.300206E-01 0.222E-01 0.01 1.0 T 44 -110.1122886 -0.255668E-02 0.190E-01 0.01 1.0 T 45 -110.1144103 -0.212169E-02 0.118E-01 0.01 1.0 T 46 -110.1141730 0.237252E-03 0.114E-01 0.01 1.0 T 47 -110.1129329 0.124011E-02 0.137E-01 0.01 1.0 T 48 -110.1107994 0.213350E-02 0.174E-01 0.01 1.0 T 49 -110.1099927 0.806717E-03 0.191E-01 0.01 1.0 T 50 -110.1148025 -0.480981E-02 0.738E-02 0.01 1.0 T 51 -110.1151905 -0.387983E-03 0.448E-02 0.01 1.0 T 52 -110.1132861 0.190441E-02 0.119E-01 0.01 1.0 T 53 -110.1151953 -0.190926E-02 0.381E-02 0.01 1.0 T 54 -110.1152786 -0.832752E-04 0.300E-02 0.01 1.0 T 55 -110.1153790 -0.100334E-03 0.117E-02 0.01 1.2 T 56 -110.1153525 0.264464E-04 0.169E-02 0.01 1.0 T 57 -110.1153682 -0.157122E-04 0.128E-02 0.01 1.1 T 58 -110.1153854 -0.172267E-04 0.599E-03 0.01 2.4 T 59 -110.1153770 0.844484E-05 0.107E-02 0.01 1.3 T 60 -110.1153851 -0.812922E-05 0.647E-03 0.01 2.2 T 61 -110.1153800 0.510362E-05 0.818E-03 0.01 1.7 T 62 -110.1153584 0.216276E-04 0.147E-02 0.01 1.0 T 63 -110.1153784 -0.200443E-04 0.854E-03 0.01 1.7 T 64 -110.1153782 0.277423E-06 0.864E-03 0.01 1.6 T 65 -110.1153872 -0.901492E-05 0.386E-03 0.01 3.7 T 66 -110.1153811 0.610932E-05 0.743E-03 0.01 1.9 T 67 -110.1153869 -0.579376E-05 0.400E-03 0.01 3.5 T 68 -110.1153892 -0.234691E-05 0.738E-04 0.01 19.2 T 69 -110.1153876 0.161395E-05 0.331E-03 0.01 4.3 T 70 -110.1153892 -0.156891E-05 0.852E-04 0.01 16.6 T 71 -110.1153891 0.907886E-07 0.114E-03 0.01 12.4 T 72 -110.1153892 -0.174939E-06 0.370E-04 0.01 38.2 T 73 -110.1153891 0.114340E-06 0.935E-04 0.01 15.1 T SCC iter. ... 0 min, 1.833 sec gradient ... 0 min, 0.135 sec * total energy : -110.1001850 Eh change -0.7461096E-02 Eh gradient norm : 0.0108097 Eh/α predicted -0.2381195E-02 ( -68.09%) displ. norm : 0.7715070 α lambda -0.5230555E-02 maximum displ.: 0.2517194 α in ANC's #1, #75, #30, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -108.4702783 -0.108470E+03 0.337E+00 0.01 0.0 T 2 47.6018126 0.156072E+03 0.210E+01 0.08 1.0 T 3 -83.5049522 -0.131107E+03 0.127E+01 0.10 1.0 T 4 -90.9582492 -0.745330E+01 0.117E+01 0.06 1.0 T 5 -99.0546222 -0.809637E+01 0.853E+00 0.01 1.0 T 6 -98.1436504 0.910972E+00 0.101E+01 0.03 1.0 T 7 -101.9944035 -0.385075E+01 0.814E+00 0.13 1.0 T 8 -103.7169134 -0.172251E+01 0.692E+00 0.02 1.0 T 9 -104.2338812 -0.516968E+00 0.696E+00 0.02 1.0 T 10 -107.2375477 -0.300367E+01 0.467E+00 0.03 1.0 T 11 -105.5250867 0.171246E+01 0.572E+00 0.06 1.0 T 12 -107.1669248 -0.164184E+01 0.473E+00 0.02 1.0 T 13 -107.8494393 -0.682515E+00 0.372E+00 0.04 1.0 T 14 -107.2633734 0.586066E+00 0.465E+00 0.03 1.0 T 15 -105.1046111 0.215876E+01 0.646E+00 0.02 1.0 T 16 -105.6650076 -0.560396E+00 0.556E+00 0.02 1.0 T 17 -107.9407223 -0.227571E+01 0.379E+00 0.01 1.0 T 18 -108.2471881 -0.306466E+00 0.352E+00 0.00 1.0 T 19 -108.6672294 -0.420041E+00 0.339E+00 0.01 1.0 T 20 -108.9590930 -0.291864E+00 0.309E+00 0.00 1.0 T 21 -109.7076368 -0.748544E+00 0.162E+00 0.01 1.0 T 22 -108.9262911 0.781346E+00 0.278E+00 0.03 1.0 T 23 -109.7419336 -0.815643E+00 0.159E+00 0.01 1.0 T 24 -109.5992162 0.142717E+00 0.203E+00 0.02 1.0 T 25 -107.4266495 0.217257E+01 0.447E+00 0.02 1.0 T 26 -109.0380740 -0.161142E+01 0.267E+00 0.03 1.0 T 27 -109.9913026 -0.953229E+00 0.106E+00 0.02 1.0 T 28 -109.6709325 0.320370E+00 0.178E+00 0.03 1.0 T 29 -109.3146191 0.356313E+00 0.226E+00 0.03 1.0 T 30 -110.0453138 -0.730695E+00 0.700E-01 0.01 1.0 T 31 -109.8810268 0.164287E+00 0.121E+00 0.01 1.0 T 32 -109.9439065 -0.628797E-01 0.102E+00 0.00 1.0 T 33 -110.0057998 -0.618933E-01 0.799E-01 0.00 1.0 T 34 -110.0233909 -0.175910E-01 0.716E-01 0.00 1.0 T 35 -110.0608587 -0.374678E-01 0.511E-01 0.00 1.0 T 36 -110.0721442 -0.112856E-01 0.431E-01 0.00 1.0 T 37 -110.0863319 -0.141876E-01 0.347E-01 0.01 1.0 T 38 -110.0808844 0.544750E-02 0.375E-01 0.00 1.0 T 39 -109.9409792 0.139905E+00 0.102E+00 0.01 1.0 T 40 -109.7729944 0.167985E+00 0.148E+00 0.00 1.0 T 41 -110.0424953 -0.269501E+00 0.607E-01 0.00 1.0 T 42 -109.9900449 0.524504E-01 0.845E-01 0.00 1.0 T 43 -110.0951933 -0.105148E+00 0.165E-01 0.01 1.0 T 44 -110.0156328 0.795605E-01 0.728E-01 0.01 1.0 T 45 -110.0544730 -0.388402E-01 0.532E-01 0.01 1.0 T 46 -110.0934306 -0.389576E-01 0.190E-01 0.01 1.0 T 47 -110.0845696 0.886099E-02 0.309E-01 0.01 1.0 T 48 -110.0978406 -0.132710E-01 0.862E-02 0.01 1.0 T 49 -110.0982831 -0.442509E-03 0.614E-02 0.01 1.0 T 50 -110.0981392 0.143900E-03 0.633E-02 0.01 1.0 T 51 -110.0983622 -0.222999E-03 0.501E-02 0.01 1.0 T 52 -110.0975734 0.788807E-03 0.869E-02 0.01 1.0 T 53 -110.0982696 -0.696212E-03 0.554E-02 0.01 1.0 T 54 -110.0978529 0.416730E-03 0.780E-02 0.01 1.0 T 55 -110.0986300 -0.777128E-03 0.297E-02 0.01 1.0 T 56 -110.0986695 -0.394355E-04 0.248E-02 0.01 1.0 T 57 -110.0987407 -0.712158E-04 0.116E-02 0.01 1.2 T 58 -110.0985181 0.222587E-03 0.396E-02 0.01 1.0 T 59 -110.0986521 -0.134000E-03 0.268E-02 0.01 1.0 T 60 -110.0987140 -0.618993E-04 0.178E-02 0.01 1.0 T 61 -110.0987580 -0.439657E-04 0.637E-03 0.01 2.2 T 62 -110.0987607 -0.274894E-05 0.285E-03 0.01 5.0 T 63 -110.0987386 0.220855E-04 0.121E-02 0.01 1.2 T 64 -110.0987335 0.517163E-05 0.134E-02 0.01 1.1 T 65 -110.0987554 -0.219002E-04 0.631E-03 0.01 2.2 T 66 -110.0987608 -0.542044E-05 0.225E-03 0.01 6.3 T 67 -110.0987612 -0.367777E-06 0.161E-03 0.01 8.8 T 68 -110.0987612 -0.166459E-07 0.153E-03 0.01 9.2 T 69 -110.0987607 0.445153E-06 0.228E-03 0.01 6.2 T 70 -110.0987615 -0.769524E-06 0.473E-04 0.01 29.9 T 71 -110.0987615 -0.242186E-07 0.209E-04 0.01 67.6 T SCC iter. ... 0 min, 2.220 sec gradient ... 0 min, 0.137 sec * total energy : -110.0851236 Eh change 0.1506134E-01 Eh gradient norm : 0.0089723 Eh/α predicted -0.4171953E-02 (-127.70%) displ. norm : 0.7718894 α lambda -0.4174926E-02 maximum displ.: 0.2018789 α in ANC's #75, #88, #30, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.4252281 -0.109425E+03 0.257E+00 0.01 0.0 T 2 -66.4970464 0.429282E+02 0.147E+01 0.03 1.0 T 3 -77.8136780 -0.113166E+02 0.128E+01 0.06 1.0 T 4 -94.3418854 -0.165282E+02 0.953E+00 0.01 1.0 T 5 -97.0833009 -0.274142E+01 0.104E+01 0.01 1.0 T 6 -104.5968743 -0.751357E+01 0.654E+00 0.02 1.0 T 7 -102.0245171 0.257236E+01 0.877E+00 0.03 1.0 T 8 -104.7004113 -0.267589E+01 0.688E+00 0.01 1.0 T 9 -105.2942451 -0.593834E+00 0.663E+00 0.02 1.0 T 10 -104.3229514 0.971294E+00 0.653E+00 0.01 1.0 T 11 -105.6332978 -0.131035E+01 0.652E+00 0.01 1.0 T 12 -105.5675864 0.657113E-01 0.536E+00 0.01 1.0 T 13 -107.3832414 -0.181565E+01 0.447E+00 0.02 1.0 T 14 -108.4577532 -0.107451E+01 0.387E+00 0.02 1.0 T 15 -108.0602857 0.397467E+00 0.394E+00 0.01 1.0 T 16 -108.9942795 -0.933994E+00 0.320E+00 0.02 1.0 T 17 -108.5962437 0.398036E+00 0.313E+00 0.02 1.0 T 18 -109.5832760 -0.987032E+00 0.220E+00 0.00 1.0 T 19 -109.5920384 -0.876244E-02 0.218E+00 0.00 1.0 T 20 -109.6044823 -0.124438E-01 0.214E+00 0.01 1.0 T 21 -109.6251966 -0.207143E-01 0.190E+00 0.01 1.0 T 22 -109.5651373 0.600593E-01 0.189E+00 0.02 1.0 T 23 -109.4868622 0.782751E-01 0.235E+00 0.01 1.0 T 24 -109.5723733 -0.855111E-01 0.216E+00 0.01 1.0 T 25 -109.6528774 -0.805041E-01 0.202E+00 0.00 1.0 T 26 -109.8278343 -0.174957E+00 0.147E+00 0.00 1.0 T 27 -109.9409387 -0.113104E+00 0.119E+00 0.03 1.0 T 28 -109.9245320 0.164066E-01 0.133E+00 0.01 1.0 T 29 -109.9834335 -0.589015E-01 0.103E+00 0.02 1.0 T 30 -109.8947281 0.887054E-01 0.124E+00 0.00 1.0 T 31 -110.0415257 -0.146798E+00 0.752E-01 0.00 1.0 T 32 -110.0912403 -0.497146E-01 0.479E-01 0.01 1.0 T 33 -110.0955454 -0.430514E-02 0.491E-01 0.01 1.0 T 34 -110.0568503 0.386951E-01 0.634E-01 0.00 1.0 T 35 -110.0632425 -0.639214E-02 0.588E-01 0.01 1.0 T 36 -110.0780854 -0.148430E-01 0.468E-01 0.01 1.0 T 37 -110.1056316 -0.275462E-01 0.212E-01 0.01 1.0 T 38 -110.1090977 -0.346608E-02 0.179E-01 0.01 1.0 T 39 -110.1086370 0.460692E-03 0.177E-01 0.01 1.0 T 40 -110.1094300 -0.792951E-03 0.136E-01 0.01 1.0 T 41 -110.1109259 -0.149588E-02 0.818E-02 0.01 1.0 T 42 -110.1103500 0.575908E-03 0.108E-01 0.01 1.0 T 43 -110.1111975 -0.847511E-03 0.683E-02 0.01 1.0 T 44 -110.1087532 0.244432E-02 0.152E-01 0.01 1.0 T 45 -110.1104773 -0.172417E-02 0.919E-02 0.01 1.0 T 46 -110.1111198 -0.642439E-03 0.515E-02 0.01 1.0 T 47 -110.1112582 -0.138454E-03 0.398E-02 0.01 1.0 T 48 -110.1113326 -0.743434E-04 0.301E-02 0.01 1.0 T 49 -110.1112923 0.402781E-04 0.349E-02 0.01 1.0 T 50 -110.1113234 -0.310821E-04 0.261E-02 0.01 1.0 T 51 -110.1111447 0.178642E-03 0.419E-02 0.01 1.0 T 52 -110.1114163 -0.271578E-03 0.102E-02 0.01 1.4 T 53 -110.1114213 -0.497402E-05 0.741E-03 0.01 1.9 T 54 -110.1114123 0.897209E-05 0.922E-03 0.01 1.5 T 55 -110.1114210 -0.867577E-05 0.468E-03 0.01 3.0 T 56 -110.1114219 -0.887476E-06 0.374E-03 0.01 3.8 T 57 -110.1114200 0.190602E-05 0.538E-03 0.01 2.6 T 58 -110.1114210 -0.106839E-05 0.442E-03 0.01 3.2 T 59 -110.1114200 0.104298E-05 0.490E-03 0.01 2.9 T 60 -110.1114213 -0.133642E-05 0.378E-03 0.01 3.7 T 61 -110.1114228 -0.145611E-05 0.207E-03 0.01 6.8 T 62 -110.1114232 -0.454256E-06 0.118E-03 0.01 12.0 T 63 -110.1114232 0.831691E-07 0.135E-03 0.01 10.5 T 64 -110.1114232 -0.467508E-07 0.116E-03 0.01 12.2 T 65 -110.1114233 -0.143356E-06 0.461E-04 0.01 30.7 T 66 -110.1114233 0.101697E-07 0.562E-04 0.01 25.2 T SCC iter. ... 0 min, 1.649 sec gradient ... 0 min, 0.135 sec * total energy : -110.0980270 Eh change -0.1290333E-01 Eh gradient norm : 0.0099654 Eh/α predicted -0.3331201E-02 ( -74.18%) displ. norm : 0.8251907 α lambda -0.4999087E-02 maximum displ.: 0.1983369 α in ANC's #30, #75, #88, ... * RMSD in coord.: 1.9081276 α energy gain -0.1349038E+00 Eh generating ANC from exact Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.3878712747407563E-002 Lowest eigenvalues of input Hessian 0.010000 0.012337 0.013234 0.013330 0.013444 0.013487 0.013522 0.013549 0.013583 0.013669 0.013733 0.013747 0.013811 0.013825 0.013842 0.013848 0.000000 0.000000 Highest eigenvalues 0.438829 0.439044 0.455371 0.471738 0.513806 0.632673 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.4102354 -0.109410E+03 0.271E+00 0.02 0.0 T 2 -87.3716974 0.220385E+02 0.132E+01 0.05 1.0 T 3 -79.2569583 0.811474E+01 0.127E+01 0.09 1.0 T 4 -86.9397994 -0.768284E+01 0.104E+01 0.02 1.0 T 5 -103.4480641 -0.165083E+02 0.711E+00 0.01 1.0 T 6 -102.2618918 0.118617E+01 0.824E+00 0.06 1.0 T 7 -104.2574665 -0.199557E+01 0.718E+00 0.06 1.0 T 8 -102.5447766 0.171269E+01 0.808E+00 0.02 1.0 T 9 -106.2803667 -0.373559E+01 0.563E+00 0.02 1.0 T 10 -106.4035280 -0.123161E+00 0.608E+00 0.02 1.0 T 11 -104.9876630 0.141587E+01 0.726E+00 0.00 1.0 T 12 -104.3760819 0.611581E+00 0.571E+00 0.00 1.0 T 13 -107.6951025 -0.331902E+01 0.427E+00 0.01 1.0 T 14 -109.3648954 -0.166979E+01 0.264E+00 0.03 1.0 T 15 -108.8488575 0.516038E+00 0.321E+00 0.01 1.0 T 16 -109.7044372 -0.855580E+00 0.194E+00 0.00 1.0 T 17 -108.6932168 0.101122E+01 0.347E+00 0.02 1.0 T 18 -109.9427414 -0.124952E+01 0.140E+00 0.00 1.0 T 19 -109.8260079 0.116733E+00 0.184E+00 0.01 1.0 T 20 -109.7644368 0.615711E-01 0.200E+00 0.02 1.0 T 21 -109.7667513 -0.231443E-02 0.189E+00 0.00 1.0 T 22 -109.2905902 0.476161E+00 0.247E+00 0.00 1.0 T 23 -109.7217748 -0.431185E+00 0.185E+00 0.02 1.0 T 24 -109.4442708 0.277504E+00 0.221E+00 0.01 1.0 T 25 -109.6220944 -0.177824E+00 0.189E+00 0.00 1.0 T 26 -109.5534443 0.686501E-01 0.205E+00 0.00 1.0 T 27 -109.9728555 -0.419411E+00 0.112E+00 0.02 1.0 T 28 -109.9367721 0.360834E-01 0.125E+00 0.02 1.0 T 29 -109.8650597 0.717124E-01 0.138E+00 0.01 1.0 T 30 -109.9871229 -0.122063E+00 0.102E+00 0.01 1.0 T 31 -109.9635803 0.235426E-01 0.107E+00 0.02 1.0 T 32 -110.0280944 -0.645141E-01 0.794E-01 0.02 1.0 T 33 -110.0880036 -0.599093E-01 0.493E-01 0.01 1.0 T 34 -110.1050699 -0.170663E-01 0.414E-01 0.01 1.0 T 35 -110.1059810 -0.911038E-03 0.385E-01 0.01 1.0 T 36 -110.1117354 -0.575440E-02 0.275E-01 0.01 1.0 T 37 -110.0996480 0.120874E-01 0.386E-01 0.01 1.0 T 38 -110.0632339 0.364141E-01 0.681E-01 0.01 1.0 T 39 -110.1003563 -0.371224E-01 0.347E-01 0.01 1.0 T 40 -110.0889394 0.114169E-01 0.481E-01 0.01 1.0 T 41 -110.1085509 -0.196115E-01 0.268E-01 0.01 1.0 T 42 -110.1001381 0.841287E-02 0.361E-01 0.01 1.0 T 43 -110.0988191 0.131892E-02 0.369E-01 0.01 1.0 T 44 -110.0941396 0.467955E-02 0.403E-01 0.01 1.0 T 45 -110.1105725 -0.164329E-01 0.228E-01 0.01 1.0 T 46 -110.1123336 -0.176111E-02 0.161E-01 0.01 1.0 T 47 -110.1087358 0.359781E-02 0.219E-01 0.01 1.0 T 48 -110.1125222 -0.378639E-02 0.141E-01 0.01 1.0 T 49 -110.1152870 -0.276484E-02 0.291E-02 0.01 1.0 T 50 -110.1151374 0.149622E-03 0.514E-02 0.01 1.0 T 51 -110.1153486 -0.211271E-03 0.181E-02 0.01 1.0 T 52 -110.1147526 0.596043E-03 0.694E-02 0.01 1.0 T 53 -110.1148189 -0.662996E-04 0.592E-02 0.01 1.0 T 54 -110.1153005 -0.481613E-03 0.209E-02 0.01 1.0 T 55 -110.1150189 0.281585E-03 0.482E-02 0.01 1.0 T 56 -110.1153332 -0.314297E-03 0.155E-02 0.01 1.0 T 57 -110.1153250 0.823743E-05 0.172E-02 0.01 1.0 T 58 -110.1153530 -0.280393E-04 0.962E-03 0.01 1.5 T 59 -110.1153577 -0.469241E-05 0.783E-03 0.01 1.8 T 60 -110.1153483 0.942162E-05 0.107E-02 0.01 1.3 T 61 -110.1153552 -0.692355E-05 0.822E-03 0.01 1.7 T 62 -110.1153632 -0.795585E-05 0.335E-03 0.01 4.2 T 63 -110.1153623 0.861372E-06 0.417E-03 0.01 3.4 T 64 -110.1153645 -0.222923E-05 0.171E-03 0.01 8.3 T 65 -110.1153647 -0.127484E-06 0.162E-03 0.01 8.7 T 66 -110.1153648 -0.136705E-06 0.917E-04 0.01 15.4 T 67 -110.1153643 0.489420E-06 0.222E-03 0.01 6.4 T 68 -110.1153641 0.244480E-06 0.271E-03 0.01 5.2 T 69 -110.1153647 -0.617136E-06 0.138E-03 0.01 10.3 T 70 -110.1153649 -0.172147E-06 0.602E-04 0.01 23.5 T SCC iter. ... 0 min, 1.763 sec gradient ... 0 min, 0.136 sec * total energy : -110.1020713 Eh change -0.4044320E-02 Eh gradient norm : 0.0087996 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.2569286 α lambda -0.1493092E-02 maximum displ.: 0.1262766 α in ANC's #8, #1, #61, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.9052008 -0.109905E+03 0.124E+00 0.00 0.0 T 2 -96.1268193 0.137784E+02 0.106E+01 0.00 1.0 T 3 -102.4984426 -0.637162E+01 0.730E+00 0.04 1.0 T 4 -94.0501368 0.844831E+01 0.984E+00 0.03 1.0 T 5 -103.3523237 -0.930219E+01 0.753E+00 0.08 1.0 T 6 -105.0107189 -0.165840E+01 0.670E+00 0.02 1.0 T 7 -105.5985164 -0.587798E+00 0.608E+00 0.06 1.0 T 8 -107.0583824 -0.145987E+01 0.506E+00 0.01 1.0 T 9 -107.5751668 -0.516784E+00 0.422E+00 0.01 1.0 T 10 -107.6742859 -0.991190E-01 0.392E+00 0.02 1.0 T 11 -109.0522268 -0.137794E+01 0.291E+00 0.01 1.0 T 12 -108.2275542 0.824673E+00 0.332E+00 0.00 1.0 T 13 -108.6975184 -0.469964E+00 0.303E+00 0.01 1.0 T 14 -108.8359206 -0.138402E+00 0.306E+00 0.04 1.0 T 15 -108.9405610 -0.104640E+00 0.310E+00 0.00 1.0 T 16 -108.4330215 0.507540E+00 0.316E+00 0.03 1.0 T 17 -108.3192562 0.113765E+00 0.334E+00 0.02 1.0 T 18 -108.3201091 -0.852931E-03 0.322E+00 0.03 1.0 T 19 -108.3188802 0.122888E-02 0.328E+00 0.03 1.0 T 20 -108.4314201 -0.112540E+00 0.319E+00 0.02 1.0 T 21 -109.3126466 -0.881227E+00 0.227E+00 0.02 1.0 T 22 -109.9174278 -0.604781E+00 0.114E+00 0.02 1.0 T 23 -110.0102088 -0.927811E-01 0.876E-01 0.01 1.0 T 24 -109.8980821 0.112127E+00 0.119E+00 0.01 1.0 T 25 -109.9002194 -0.213734E-02 0.118E+00 0.01 1.0 T 26 -109.4905553 0.409664E+00 0.192E+00 0.02 1.0 T 27 -109.7281020 -0.237547E+00 0.152E+00 0.02 1.0 T 28 -109.8092439 -0.811419E-01 0.137E+00 0.02 1.0 T 29 -110.1185091 -0.309265E+00 0.243E-01 0.02 1.0 T 30 -110.1214363 -0.292715E-02 0.158E-01 0.01 1.0 T 31 -110.1202223 0.121392E-02 0.175E-01 0.01 1.0 T 32 -110.1190942 0.112815E-02 0.196E-01 0.01 1.0 T 33 -110.0615512 0.575430E-01 0.612E-01 0.02 1.0 T 34 -110.0791043 -0.175532E-01 0.521E-01 0.02 1.0 T 35 -110.1094051 -0.303007E-01 0.303E-01 0.02 1.0 T 36 -110.1236428 -0.142378E-01 0.591E-02 0.01 1.0 T 37 -110.1232607 0.382152E-03 0.764E-02 0.01 1.0 T 38 -110.1239597 -0.699018E-03 0.258E-02 0.01 1.0 T 39 -110.1226886 0.127107E-02 0.908E-02 0.01 1.0 T 40 -110.1237410 -0.105241E-02 0.423E-02 0.01 1.0 T 41 -110.1239409 -0.199871E-03 0.257E-02 0.01 1.0 T 42 -110.1234846 0.456320E-03 0.584E-02 0.01 1.0 T 43 -110.1240280 -0.543453E-03 0.967E-03 0.01 1.5 T 44 -110.1239937 0.343554E-04 0.215E-02 0.01 1.0 T 45 -110.1239702 0.234810E-04 0.218E-02 0.01 1.0 T 46 -110.1240331 -0.628548E-04 0.687E-03 0.01 2.1 T 47 -110.1234255 0.607561E-03 0.618E-02 0.01 1.0 T 48 -110.1226237 0.801791E-03 0.941E-02 0.01 1.0 T 49 -110.1239176 -0.129386E-02 0.278E-02 0.01 1.0 T 50 -110.1239950 -0.774735E-04 0.173E-02 0.01 1.0 T 51 -110.1239793 0.156918E-04 0.198E-02 0.01 1.0 T 52 -110.1240230 -0.437029E-04 0.971E-03 0.01 1.5 T 53 -110.1240286 -0.558321E-05 0.729E-03 0.01 1.9 T 54 -110.1240311 -0.245070E-05 0.616E-03 0.01 2.3 T 55 -110.1240349 -0.384768E-05 0.378E-03 0.01 3.7 T 56 -110.1240195 0.154198E-04 0.105E-02 0.01 1.3 T 57 -110.1240314 -0.118994E-04 0.599E-03 0.01 2.4 T 58 -110.1240348 -0.342773E-05 0.383E-03 0.01 3.7 T 59 -110.1240341 0.726757E-06 0.436E-03 0.01 3.2 T 60 -110.1240361 -0.197707E-05 0.267E-03 0.01 5.3 T 61 -110.1240372 -0.108818E-05 0.363E-04 0.01 38.9 T 62 -110.1240371 0.472077E-07 0.667E-04 0.01 21.2 T 63 -110.1240372 -0.473967E-07 0.343E-04 0.01 41.2 T SCC iter. ... 0 min, 1.587 sec gradient ... 0 min, 0.136 sec * total energy : -110.1106542 Eh change -0.8582886E-02 Eh gradient norm : 0.0084113 Eh/α predicted -0.7966077E-03 ( -90.72%) displ. norm : 0.9342777 α lambda -0.5509190E-02 maximum displ.: 0.4480376 α in ANC's #8, #68, #1, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -108.7449855 -0.108745E+03 0.330E+00 0.01 0.0 T 2 -49.9409315 0.588041E+02 0.172E+01 0.03 1.0 T 3 -90.3989719 -0.404580E+02 0.108E+01 0.01 1.0 T 4 -68.5129110 0.218861E+02 0.128E+01 0.07 1.0 T 5 -97.0900488 -0.285771E+02 0.945E+00 0.06 1.0 T 6 -101.4283491 -0.433830E+01 0.882E+00 0.03 1.0 T 7 -102.4572334 -0.102888E+01 0.748E+00 0.03 1.0 T 8 -104.8296877 -0.237245E+01 0.597E+00 0.04 1.0 T 9 -106.6466959 -0.181701E+01 0.526E+00 0.02 1.0 T 10 -104.4094783 0.223722E+01 0.670E+00 0.00 1.0 T 11 -107.9220294 -0.351255E+01 0.389E+00 0.01 1.0 T 12 -107.5867159 0.335314E+00 0.406E+00 0.01 1.0 T 13 -107.8729467 -0.286231E+00 0.390E+00 0.01 1.0 T 14 -107.7951512 0.777955E-01 0.376E+00 0.04 1.0 T 15 -108.2239761 -0.428825E+00 0.337E+00 0.01 1.0 T 16 -108.4112483 -0.187272E+00 0.330E+00 0.02 1.0 T 17 -104.3889035 0.402234E+01 0.675E+00 0.00 1.0 T 18 -107.4913244 -0.310242E+01 0.452E+00 0.01 1.0 T 19 -105.8708560 0.162047E+01 0.645E+00 0.02 1.0 T 20 -108.7693419 -0.289849E+01 0.328E+00 0.01 1.0 T 21 -108.9789858 -0.209644E+00 0.293E+00 0.00 1.0 T 22 -110.0790985 -0.110011E+01 0.989E-01 0.01 1.0 T 23 -109.6315951 0.447503E+00 0.198E+00 0.01 1.0 T 24 -109.1292104 0.502385E+00 0.272E+00 0.01 1.0 T 25 -107.4629623 0.166625E+01 0.438E+00 0.01 1.0 T 26 -109.9224889 -0.245953E+01 0.127E+00 0.01 1.0 T 27 -110.0232131 -0.100724E+00 0.951E-01 0.00 1.0 T 28 -109.2669369 0.756276E+00 0.240E+00 0.00 1.0 T 29 -107.9284657 0.133847E+01 0.400E+00 0.01 1.0 T 30 -110.1167452 -0.218828E+01 0.524E-01 0.01 1.0 T 31 -109.7988848 0.317860E+00 0.153E+00 0.01 1.0 T 32 -108.3645537 0.143433E+01 0.361E+00 0.01 1.0 T 33 -109.2508015 -0.886248E+00 0.248E+00 0.01 1.0 T 34 -109.9826159 -0.731814E+00 0.102E+00 0.02 1.0 T 35 -108.9315071 0.105111E+01 0.263E+00 0.03 1.0 T 36 -109.0812763 -0.149769E+00 0.246E+00 0.02 1.0 T 37 -110.0313921 -0.950116E+00 0.844E-01 0.02 1.0 T 38 -110.1104515 -0.790595E-01 0.529E-01 0.01 1.0 T 39 -110.1370992 -0.266477E-01 0.328E-01 0.01 1.0 T 40 -110.1237694 0.133298E-01 0.401E-01 0.02 1.0 T 41 -110.0409833 0.827862E-01 0.809E-01 0.02 1.0 T 42 -109.9874127 0.535706E-01 0.986E-01 0.02 1.0 T 43 -110.0273488 -0.399361E-01 0.864E-01 0.02 1.0 T 44 -110.1124229 -0.850741E-01 0.483E-01 0.02 1.0 T 45 -110.1489383 -0.365154E-01 0.858E-02 0.01 1.0 T 46 -110.1329444 0.159939E-01 0.325E-01 0.02 1.0 T 47 -110.1490688 -0.161244E-01 0.778E-02 0.01 1.0 T 48 -110.1476941 0.137469E-02 0.119E-01 0.01 1.0 T 49 -110.1453168 0.237729E-02 0.170E-01 0.01 1.0 T 50 -110.1387475 0.656936E-02 0.265E-01 0.01 1.0 T 51 -110.1480380 -0.929049E-02 0.106E-01 0.01 1.0 T 52 -110.1481921 -0.154196E-03 0.102E-01 0.01 1.0 T 53 -110.1494956 -0.130344E-02 0.456E-02 0.01 1.0 T 54 -110.1356495 0.138461E-01 0.298E-01 0.01 1.0 T 55 -110.1480355 -0.123861E-01 0.105E-01 0.01 1.0 T 56 -110.1494143 -0.137880E-02 0.513E-02 0.01 1.0 T 57 -110.1495427 -0.128388E-03 0.420E-02 0.01 1.0 T 58 -110.1496124 -0.697067E-04 0.358E-02 0.01 1.0 T 59 -110.1492532 0.359262E-03 0.588E-02 0.01 1.0 T 60 -110.1497792 -0.526002E-03 0.153E-02 0.01 1.0 T 61 -110.1487230 0.105612E-02 0.824E-02 0.01 1.0 T 62 -110.1498079 -0.108484E-02 0.640E-03 0.01 2.2 T 63 -110.1497541 0.537348E-04 0.195E-02 0.01 1.0 T 64 -110.1498055 -0.513522E-04 0.806E-03 0.01 1.8 T 65 -110.1497303 0.751748E-04 0.229E-02 0.01 1.0 T 66 -110.1498029 -0.725395E-04 0.820E-03 0.01 1.7 T 67 -110.1498059 -0.303028E-05 0.674E-03 0.01 2.1 T 68 -110.1498056 0.240701E-06 0.647E-03 0.01 2.2 T 69 -110.1498071 -0.143495E-05 0.570E-03 0.01 2.5 T 70 -110.1498049 0.220046E-05 0.674E-03 0.01 2.1 T 71 -110.1498117 -0.681925E-05 0.194E-03 0.01 7.3 T 72 -110.1498119 -0.176994E-06 0.157E-03 0.01 9.0 T 73 -110.1498115 0.391028E-06 0.224E-03 0.01 6.3 T 74 -110.1498117 -0.250903E-06 0.185E-03 0.01 7.7 T 75 -110.1498122 -0.505250E-06 0.469E-04 0.01 30.2 T 76 -110.1498118 0.450723E-06 0.172E-03 0.01 8.2 T 77 -110.1498120 -0.192736E-06 0.133E-03 0.01 10.6 T 78 -110.1498122 -0.221794E-06 0.638E-04 0.01 22.1 T SCC iter. ... 0 min, 1.975 sec gradient ... 0 min, 0.139 sec * total energy : -110.1361564 Eh change -0.2550222E-01 Eh gradient norm : 0.0078337 Eh/α predicted -0.5159016E-02 ( -79.77%) displ. norm : 0.9360439 α lambda -0.5318371E-02 maximum displ.: 0.4378241 α in ANC's #8, #1, #68, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -108.0952141 -0.108095E+03 0.388E+00 0.00 0.0 T 2 55.3547631 0.163450E+03 0.212E+01 0.06 1.0 T 3 -72.4090194 -0.127764E+03 0.139E+01 0.25 1.0 T 4 -80.7254781 -0.831646E+01 0.116E+01 0.03 1.0 T 5 -100.2917658 -0.195663E+02 0.907E+00 0.12 1.0 T 6 -101.6861341 -0.139437E+01 0.978E+00 0.06 1.0 T 7 -105.9389290 -0.425279E+01 0.571E+00 0.03 1.0 T 8 -102.2023675 0.373656E+01 0.911E+00 0.05 1.0 T 9 -104.8473383 -0.264497E+01 0.555E+00 0.02 1.0 T 10 -107.4372534 -0.258992E+01 0.540E+00 0.01 1.0 T 11 -104.0654197 0.337183E+01 0.692E+00 0.06 1.0 T 12 -105.3510111 -0.128559E+01 0.633E+00 0.03 1.0 T 13 -102.3519701 0.299904E+01 0.817E+00 0.02 1.0 T 14 -105.9748685 -0.362290E+01 0.590E+00 0.02 1.0 T 15 -107.2246025 -0.124973E+01 0.578E+00 0.01 1.0 T 16 -106.3980661 0.826536E+00 0.572E+00 0.02 1.0 T 17 -103.5830928 0.281497E+01 0.752E+00 0.02 1.0 T 18 -103.8793973 -0.296305E+00 0.730E+00 0.02 1.0 T 19 -104.9918493 -0.111245E+01 0.665E+00 0.02 1.0 T 20 -108.3897397 -0.339789E+01 0.400E+00 0.00 1.0 T 21 -108.5668372 -0.177098E+00 0.384E+00 0.01 1.0 T 22 -109.9202041 -0.135337E+01 0.167E+00 0.00 1.0 T 23 -109.6009335 0.319271E+00 0.227E+00 0.01 1.0 T 24 -109.9648839 -0.363950E+00 0.147E+00 0.01 1.0 T 25 -109.8900882 0.747957E-01 0.166E+00 0.00 1.0 T 26 -109.3844849 0.505603E+00 0.254E+00 0.01 1.0 T 27 -109.8654509 -0.480966E+00 0.165E+00 0.00 1.0 T 28 -108.5784380 0.128701E+01 0.347E+00 0.01 1.0 T 29 -109.8871452 -0.130871E+01 0.154E+00 0.01 1.0 T 30 -109.9556736 -0.685284E-01 0.136E+00 0.01 1.0 T 31 -109.4255244 0.530149E+00 0.235E+00 0.00 1.0 T 32 -109.4749172 -0.493928E-01 0.226E+00 0.00 1.0 T 33 -110.0593303 -0.584413E+00 0.986E-01 0.02 1.0 T 34 -109.2120216 0.847309E+00 0.244E+00 0.03 1.0 T 35 -109.9150884 -0.703067E+00 0.135E+00 0.02 1.0 T 36 -109.7410062 0.174082E+00 0.166E+00 0.02 1.0 T 37 -109.9629569 -0.221951E+00 0.119E+00 0.02 1.0 T 38 -109.9701654 -0.720850E-02 0.117E+00 0.02 1.0 T 39 -110.1271601 -0.156995E+00 0.639E-01 0.01 1.0 T 40 -110.0776150 0.495451E-01 0.789E-01 0.02 1.0 T 41 -110.0257693 0.518457E-01 0.963E-01 0.00 1.0 T 42 -110.0272500 -0.148076E-02 0.943E-01 0.00 1.0 T 43 -110.1239394 -0.966894E-01 0.553E-01 0.01 1.0 T 44 -110.1089170 0.150224E-01 0.629E-01 0.01 1.0 T 45 -110.1512804 -0.423634E-01 0.312E-01 0.01 1.0 T 46 -110.1584691 -0.718871E-02 0.238E-01 0.01 1.0 T 47 -110.1606696 -0.220051E-02 0.175E-01 0.02 1.0 T 48 -110.1518652 0.880447E-02 0.280E-01 0.01 1.0 T 49 -110.0383170 0.113548E+00 0.902E-01 0.00 1.0 T 50 -110.1258292 -0.875122E-01 0.491E-01 0.01 1.0 T 51 -110.1609105 -0.350813E-01 0.127E-01 0.01 1.0 T 52 -110.1621305 -0.121997E-02 0.983E-02 0.01 1.0 T 53 -110.1559761 0.615434E-02 0.213E-01 0.01 1.0 T 54 -110.1626880 -0.671186E-02 0.549E-02 0.01 1.0 T 55 -110.1619117 0.776271E-03 0.951E-02 0.01 1.0 T 56 -110.1618111 0.100652E-03 0.919E-02 0.01 1.0 T 57 -110.1610405 0.770555E-03 0.114E-01 0.01 1.0 T 58 -110.1621789 -0.113843E-02 0.774E-02 0.01 1.0 T 59 -110.1630903 -0.911350E-03 0.101E-02 0.01 1.4 T 60 -110.1627660 0.324227E-03 0.461E-02 0.01 1.0 T 61 -110.1629203 -0.154258E-03 0.339E-02 0.01 1.0 T 62 -110.1630195 -0.991901E-04 0.222E-02 0.01 1.0 T 63 -110.1630870 -0.674973E-04 0.901E-03 0.01 1.6 T 64 -110.1630569 0.300720E-04 0.168E-02 0.01 1.0 T 65 -110.1630910 -0.341245E-04 0.721E-03 0.01 2.0 T 66 -110.1630856 0.547493E-05 0.888E-03 0.01 1.6 T 67 -110.1630893 -0.370345E-05 0.716E-03 0.01 2.0 T 68 -110.1630887 0.556453E-06 0.746E-03 0.01 1.9 T 69 -110.1630962 -0.749922E-05 0.307E-03 0.01 4.6 T 70 -110.1630968 -0.613784E-06 0.251E-03 0.01 5.6 T 71 -110.1630976 -0.725559E-06 0.840E-04 0.01 16.8 T 72 -110.1630976 -0.437327E-07 0.322E-04 0.01 43.9 T SCC iter. ... 0 min, 1.810 sec gradient ... 0 min, 0.139 sec * total energy : -110.1491483 Eh change -0.1299189E-01 Eh gradient norm : 0.0091240 Eh/α predicted -0.4989111E-02 ( -61.60%) displ. norm : 0.8857873 α lambda -0.4852606E-02 maximum displ.: 0.3934899 α in ANC's #8, #1, #100, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -108.4530048 -0.108453E+03 0.352E+00 0.00 0.0 T 2 54.2006263 0.162654E+03 0.213E+01 0.10 1.0 T 3 -74.6125037 -0.128813E+03 0.135E+01 0.05 1.0 T 4 -83.1503369 -0.853783E+01 0.114E+01 0.04 1.0 T 5 -98.6873588 -0.155370E+02 0.953E+00 0.09 1.0 T 6 -101.4672575 -0.277990E+01 0.836E+00 0.03 1.0 T 7 -103.5179293 -0.205067E+01 0.705E+00 0.06 1.0 T 8 -101.8428140 0.167512E+01 0.883E+00 0.04 1.0 T 9 -104.7245472 -0.288173E+01 0.641E+00 0.04 1.0 T 10 -104.0081374 0.716410E+00 0.763E+00 0.02 1.0 T 11 -106.9157645 -0.290763E+01 0.483E+00 0.02 1.0 T 12 -105.5387745 0.137699E+01 0.612E+00 0.01 1.0 T 13 -108.8306060 -0.329183E+01 0.366E+00 0.01 1.0 T 14 -107.5798445 0.125076E+01 0.457E+00 0.00 1.0 T 15 -107.0086605 0.571184E+00 0.487E+00 0.01 1.0 T 16 -108.3365466 -0.132789E+01 0.356E+00 0.02 1.0 T 17 -106.7970645 0.153948E+01 0.561E+00 0.02 1.0 T 18 -107.7004040 -0.903339E+00 0.399E+00 0.01 1.0 T 19 -109.4564454 -0.175604E+01 0.223E+00 0.00 1.0 T 20 -108.8888022 0.567643E+00 0.308E+00 0.00 1.0 T 21 -109.2475168 -0.358715E+00 0.275E+00 0.02 1.0 T 22 -109.7935756 -0.546059E+00 0.197E+00 0.00 1.0 T 23 -109.6974005 0.961750E-01 0.213E+00 0.01 1.0 T 24 -109.1636814 0.533719E+00 0.282E+00 0.01 1.0 T 25 -107.4174345 0.174625E+01 0.472E+00 0.01 1.0 T 26 -108.8859979 -0.146856E+01 0.337E+00 0.00 1.0 T 27 -108.6886108 0.197387E+00 0.340E+00 0.00 1.0 T 28 -109.6902673 -0.100166E+01 0.193E+00 0.01 1.0 T 29 -109.9102026 -0.219935E+00 0.136E+00 0.01 1.0 T 30 -109.0413223 0.868880E+00 0.291E+00 0.00 1.0 T 31 -108.0022164 0.103911E+01 0.413E+00 0.00 1.0 T 32 -109.0906103 -0.108839E+01 0.282E+00 0.01 1.0 T 33 -109.9118061 -0.821196E+00 0.151E+00 0.00 1.0 T 34 -109.9306376 -0.188315E-01 0.153E+00 0.00 1.0 T 35 -109.7862320 0.144406E+00 0.174E+00 0.00 1.0 T 36 -110.0008979 -0.214666E+00 0.115E+00 0.00 1.0 T 37 -110.0052808 -0.438290E-02 0.106E+00 0.00 1.0 T 38 -109.9710637 0.342171E-01 0.113E+00 0.00 1.0 T 39 -109.9554937 0.155700E-01 0.117E+00 0.00 1.0 T 40 -110.1097235 -0.154230E+00 0.615E-01 0.00 1.0 T 41 -110.1548678 -0.451444E-01 0.307E-01 0.01 1.0 T 42 -110.1621175 -0.724964E-02 0.232E-01 0.01 1.0 T 43 -110.1307147 0.314028E-01 0.494E-01 0.00 1.0 T 44 -110.1325455 -0.183079E-02 0.480E-01 0.00 1.0 T 45 -110.1621335 -0.295880E-01 0.193E-01 0.01 1.0 T 46 -110.1601582 0.197532E-02 0.195E-01 0.01 1.0 T 47 -110.1581323 0.202591E-02 0.235E-01 0.01 1.0 T 48 -110.1624330 -0.430075E-02 0.162E-01 0.01 1.0 T 49 -110.1575945 0.483852E-02 0.238E-01 0.01 1.0 T 50 -110.1597730 -0.217847E-02 0.199E-01 0.01 1.0 T 51 -110.1628671 -0.309409E-02 0.145E-01 0.01 1.0 T 52 -110.1659274 -0.306037E-02 0.537E-02 0.01 1.0 T 53 -110.1658638 0.636255E-04 0.667E-02 0.01 1.0 T 54 -110.1657459 0.117921E-03 0.679E-02 0.01 1.0 T 55 -110.1661758 -0.429886E-03 0.380E-02 0.01 1.0 T 56 -110.1662981 -0.122349E-03 0.234E-02 0.01 1.0 T 57 -110.1663476 -0.495016E-04 0.139E-02 0.01 1.0 T 58 -110.1662477 0.999461E-04 0.309E-02 0.01 1.0 T 59 -110.1662633 -0.155751E-04 0.281E-02 0.01 1.0 T 60 -110.1663319 -0.686227E-04 0.185E-02 0.01 1.0 T 61 -110.1663598 -0.279065E-04 0.953E-03 0.01 1.5 T 62 -110.1663232 0.365816E-04 0.170E-02 0.01 1.0 T 63 -110.1663539 -0.307072E-04 0.105E-02 0.01 1.3 T 64 -110.1663660 -0.120649E-04 0.544E-03 0.01 2.6 T 65 -110.1663674 -0.138580E-05 0.320E-03 0.01 4.4 T 66 -110.1663684 -0.103431E-05 0.225E-03 0.01 6.3 T 67 -110.1663683 0.944711E-07 0.247E-03 0.01 5.7 T 68 -110.1663685 -0.171065E-06 0.209E-03 0.01 6.8 T 69 -110.1663683 0.196833E-06 0.201E-03 0.01 7.1 T 70 -110.1663688 -0.488480E-06 0.104E-03 0.01 13.6 T 71 -110.1663687 0.123325E-06 0.127E-03 0.01 11.1 T 72 -110.1663686 0.627881E-07 0.146E-03 0.01 9.7 T 73 -110.1663687 -0.121321E-06 0.112E-03 0.01 12.6 T 74 -110.1663689 -0.144749E-06 0.412E-04 0.01 34.3 T 75 -110.1663688 0.180398E-07 0.520E-04 0.01 27.2 T SCC iter. ... 0 min, 1.896 sec gradient ... 0 min, 0.138 sec * total energy : -110.1517806 Eh change -0.2632317E-02 Eh gradient norm : 0.0123255 Eh/α predicted -0.4330088E-02 ( 64.50%) displ. norm : 0.7410378 α lambda -0.4099367E-02 maximum displ.: 0.2757610 α in ANC's #8, #100, #4, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.3380665 -0.109338E+03 0.253E+00 0.02 0.0 T 2 -22.5704272 0.867676E+02 0.167E+01 0.03 1.0 T 3 -82.0820329 -0.595116E+02 0.126E+01 0.03 1.0 T 4 -100.3052487 -0.182232E+02 0.868E+00 0.03 1.0 T 5 -95.6324665 0.467278E+01 0.106E+01 0.06 1.0 T 6 -101.9063612 -0.627389E+01 0.926E+00 0.02 1.0 T 7 -102.2193761 -0.313015E+00 0.743E+00 0.06 1.0 T 8 -105.8093187 -0.358994E+01 0.621E+00 0.03 1.0 T 9 -102.6740892 0.313523E+01 0.825E+00 0.01 1.0 T 10 -107.6201068 -0.494602E+01 0.466E+00 0.01 1.0 T 11 -105.5941911 0.202592E+01 0.611E+00 0.00 1.0 T 12 -108.1598046 -0.256561E+01 0.465E+00 0.00 1.0 T 13 -104.9127463 0.324706E+01 0.693E+00 0.02 1.0 T 14 -108.4899269 -0.357718E+01 0.372E+00 0.01 1.0 T 15 -107.9690683 0.520859E+00 0.438E+00 0.02 1.0 T 16 -109.6084584 -0.163939E+01 0.232E+00 0.02 1.0 T 17 -107.8976725 0.171079E+01 0.460E+00 0.00 1.0 T 18 -107.6022207 0.295452E+00 0.477E+00 0.00 1.0 T 19 -109.5562450 -0.195402E+01 0.252E+00 0.00 1.0 T 20 -108.0398194 0.151643E+01 0.438E+00 0.00 1.0 T 21 -109.0219773 -0.982158E+00 0.337E+00 0.00 1.0 T 22 -108.9525683 0.694090E-01 0.321E+00 0.00 1.0 T 23 -109.2172277 -0.264659E+00 0.278E+00 0.00 1.0 T 24 -108.8993674 0.317860E+00 0.329E+00 0.00 1.0 T 25 -108.6561049 0.243262E+00 0.352E+00 0.00 1.0 T 26 -109.2019997 -0.545895E+00 0.317E+00 0.00 1.0 T 27 -109.1718883 0.301114E-01 0.308E+00 0.00 1.0 T 28 -109.3113381 -0.139450E+00 0.261E+00 0.00 1.0 T 29 -110.0562449 -0.744907E+00 0.118E+00 0.00 1.0 T 30 -109.9923011 0.639439E-01 0.174E+00 0.01 1.0 T 31 -109.9138774 0.784237E-01 0.163E+00 0.03 1.0 T 32 -109.9495289 -0.356515E-01 0.143E+00 0.02 1.0 T 33 -109.9838166 -0.342877E-01 0.117E+00 0.03 1.0 T 34 -110.1229538 -0.139137E+00 0.889E-01 0.01 1.0 T 35 -110.0933407 0.296131E-01 0.968E-01 0.00 1.0 T 36 -109.8638595 0.229481E+00 0.152E+00 0.00 1.0 T 37 -110.0614104 -0.197551E+00 0.998E-01 0.00 1.0 T 38 -110.1467944 -0.853840E-01 0.582E-01 0.00 1.0 T 39 -110.1743192 -0.275249E-01 0.336E-01 0.01 1.0 T 40 -110.1622593 0.120600E-01 0.431E-01 0.01 1.0 T 41 -110.1267494 0.355099E-01 0.693E-01 0.00 1.0 T 42 -110.1590036 -0.322542E-01 0.467E-01 0.00 1.0 T 43 -110.1740077 -0.150040E-01 0.284E-01 0.01 1.0 T 44 -110.1743969 -0.389200E-03 0.271E-01 0.01 1.0 T 45 -110.1829319 -0.853504E-02 0.128E-01 0.01 1.0 T 46 -110.1826162 0.315686E-03 0.148E-01 0.01 1.0 T 47 -110.1833370 -0.720807E-03 0.127E-01 0.01 1.0 T 48 -110.1821011 0.123595E-02 0.147E-01 0.01 1.0 T 49 -110.1843308 -0.222973E-02 0.804E-02 0.01 1.0 T 50 -110.1825537 0.177714E-02 0.132E-01 0.01 1.0 T 51 -110.1830932 -0.539539E-03 0.110E-01 0.01 1.0 T 52 -110.1847750 -0.168174E-02 0.386E-02 0.01 1.0 T 53 -110.1848210 -0.460392E-04 0.321E-02 0.01 1.0 T 54 -110.1848824 -0.614126E-04 0.243E-02 0.01 1.0 T 55 -110.1843290 0.553395E-03 0.630E-02 0.01 1.0 T 56 -110.1843531 -0.241028E-04 0.615E-02 0.01 1.0 T 57 -110.1847928 -0.439725E-03 0.340E-02 0.01 1.0 T 58 -110.1848549 -0.620819E-04 0.239E-02 0.01 1.0 T 59 -110.1849179 -0.630038E-04 0.924E-03 0.01 1.5 T 60 -110.1849093 0.861323E-05 0.115E-02 0.01 1.2 T 61 -110.1849153 -0.598201E-05 0.984E-03 0.01 1.4 T 62 -110.1849113 0.402354E-05 0.116E-02 0.01 1.2 T 63 -110.1849203 -0.900662E-05 0.752E-03 0.01 1.9 T 64 -110.1849275 -0.723922E-05 0.249E-03 0.01 5.7 T 65 -110.1849272 0.365501E-06 0.256E-03 0.01 5.5 T 66 -110.1849224 0.479683E-05 0.599E-03 0.01 2.4 T 67 -110.1849259 -0.356546E-05 0.381E-03 0.01 3.7 T 68 -110.1849279 -0.196344E-05 0.161E-03 0.01 8.8 T 69 -110.1849280 -0.723769E-07 0.124E-03 0.01 11.4 T 70 -110.1849279 0.157829E-07 0.113E-03 0.01 12.5 T 71 -110.1849280 -0.495371E-08 0.103E-03 0.01 13.8 T 72 -110.1849279 0.290837E-08 0.103E-03 0.01 13.7 T 73 -110.1849281 -0.137234E-06 0.481E-04 0.01 29.4 T 74 -110.1849281 -0.128787E-07 0.356E-04 0.01 39.7 T SCC iter. ... 0 min, 1.874 sec gradient ... 0 min, 0.138 sec * total energy : -110.1688853 Eh change -0.1710471E-01 Eh gradient norm : 0.0157430 Eh/α predicted -0.3175240E-02 ( -81.44%) displ. norm : 0.6389426 α lambda -0.4847632E-02 maximum displ.: 0.2464159 α in ANC's #100, #65, #8, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.0829332 -0.109083E+03 0.278E+00 0.01 0.0 T 2 -59.4022953 0.496806E+02 0.153E+01 0.11 1.0 T 3 -73.1191983 -0.137169E+02 0.136E+01 0.04 1.0 T 4 -95.7125696 -0.225934E+02 0.107E+01 0.12 1.0 T 5 -100.5903553 -0.487779E+01 0.941E+00 0.00 1.0 T 6 -98.6699328 0.192042E+01 0.757E+00 0.04 1.0 T 7 -103.3079629 -0.463803E+01 0.790E+00 0.00 1.0 T 8 -102.0864061 0.122156E+01 0.864E+00 0.05 1.0 T 9 -103.6158937 -0.152949E+01 0.658E+00 0.02 1.0 T 10 -104.5636239 -0.947730E+00 0.669E+00 0.02 1.0 T 11 -104.9171052 -0.353481E+00 0.675E+00 0.03 1.0 T 12 -107.0719607 -0.215486E+01 0.482E+00 0.01 1.0 T 13 -108.4906808 -0.141872E+01 0.355E+00 0.00 1.0 T 14 -107.7894920 0.701189E+00 0.388E+00 0.06 1.0 T 15 -108.5250946 -0.735603E+00 0.329E+00 0.05 1.0 T 16 -108.8260985 -0.301004E+00 0.297E+00 0.03 1.0 T 17 -109.2680449 -0.441946E+00 0.238E+00 0.03 1.0 T 18 -109.4250687 -0.157024E+00 0.216E+00 0.01 1.0 T 19 -109.1888773 0.236191E+00 0.236E+00 0.04 1.0 T 20 -109.5357163 -0.346839E+00 0.238E+00 0.00 1.0 T 21 -107.7344828 0.180123E+01 0.430E+00 0.01 1.0 T 22 -107.7857567 -0.512739E-01 0.412E+00 0.03 1.0 T 23 -109.7280117 -0.194225E+01 0.236E+00 0.02 1.0 T 24 -108.1131241 0.161489E+01 0.393E+00 0.02 1.0 T 25 -108.9679380 -0.854814E+00 0.321E+00 0.02 1.0 T 26 -109.0864005 -0.118462E+00 0.305E+00 0.02 1.0 T 27 -109.7662333 -0.679833E+00 0.194E+00 0.01 1.0 T 28 -110.0123806 -0.246147E+00 0.143E+00 0.01 1.0 T 29 -109.5720233 0.440357E+00 0.207E+00 0.01 1.0 T 30 -109.9604922 -0.388469E+00 0.138E+00 0.01 1.0 T 31 -109.9785700 -0.180778E-01 0.139E+00 0.01 1.0 T 32 -109.8551481 0.123422E+00 0.177E+00 0.02 1.0 T 33 -109.6256178 0.229530E+00 0.198E+00 0.02 1.0 T 34 -110.0024529 -0.376835E+00 0.121E+00 0.01 1.0 T 35 -110.0731703 -0.707174E-01 0.912E-01 0.01 1.0 T 36 -109.9427377 0.130433E+00 0.130E+00 0.01 1.0 T 37 -110.1083905 -0.165653E+00 0.913E-01 0.00 1.0 T 38 -110.1425491 -0.341586E-01 0.688E-01 0.01 1.0 T 39 -110.1602974 -0.177483E-01 0.479E-01 0.02 1.0 T 40 -110.0875297 0.727677E-01 0.898E-01 0.01 1.0 T 41 -110.1160839 -0.285542E-01 0.789E-01 0.01 1.0 T 42 -110.1907666 -0.746827E-01 0.190E-01 0.01 1.0 T 43 -110.1587896 0.319770E-01 0.557E-01 0.01 1.0 T 44 -110.1860364 -0.272467E-01 0.284E-01 0.01 1.0 T 45 -110.1848024 0.123392E-02 0.282E-01 0.01 1.0 T 46 -110.1910070 -0.620457E-02 0.178E-01 0.01 1.0 T 47 -110.1946386 -0.363156E-02 0.679E-02 0.01 1.0 T 48 -110.1895651 0.507342E-02 0.211E-01 0.01 1.0 T 49 -110.1909529 -0.138774E-02 0.172E-01 0.01 1.0 T 50 -110.1940170 -0.306412E-02 0.888E-02 0.01 1.0 T 51 -110.1909197 0.309732E-02 0.166E-01 0.01 1.0 T 52 -110.1942199 -0.330023E-02 0.742E-02 0.01 1.0 T 53 -110.1948096 -0.589680E-03 0.353E-02 0.01 1.0 T 54 -110.1945267 0.282854E-03 0.551E-02 0.01 1.0 T 55 -110.1948069 -0.280190E-03 0.359E-02 0.01 1.0 T 56 -110.1948557 -0.487859E-04 0.285E-02 0.01 1.0 T 57 -110.1949361 -0.803695E-04 0.123E-02 0.01 1.2 T 58 -110.1949311 0.498836E-05 0.163E-02 0.01 1.0 T 59 -110.1949393 -0.822643E-05 0.104E-02 0.01 1.4 T 60 -110.1949425 -0.315611E-05 0.834E-03 0.01 1.7 T 61 -110.1949401 0.233784E-05 0.896E-03 0.01 1.6 T 62 -110.1949380 0.210140E-05 0.941E-03 0.01 1.5 T 63 -110.1949480 -0.996636E-05 0.416E-03 0.01 3.4 T 64 -110.1949480 0.562822E-07 0.362E-03 0.01 3.9 T 65 -110.1949488 -0.879093E-06 0.246E-03 0.01 5.7 T 66 -110.1949490 -0.180045E-06 0.190E-03 0.01 7.4 T 67 -110.1949490 -0.360108E-07 0.180E-03 0.01 7.8 T 68 -110.1949494 -0.333836E-06 0.809E-04 0.01 17.5 T 69 -110.1949494 -0.140246E-07 0.802E-04 0.01 17.6 T SCC iter. ... 0 min, 1.717 sec gradient ... 0 min, 0.141 sec * total energy : -110.1765610 Eh change -0.7675717E-02 Eh gradient norm : 0.0165743 Eh/α predicted -0.3413337E-02 ( -55.53%) displ. norm : 0.5353631 α lambda -0.4811919E-02 maximum displ.: 0.1923506 α in ANC's #65, #34, #88, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.5810654 -0.109581E+03 0.224E+00 0.01 0.0 T 2 -76.4463804 0.331347E+02 0.134E+01 0.12 1.0 T 3 -86.9344860 -0.104881E+02 0.116E+01 0.03 1.0 T 4 -96.7948693 -0.986038E+01 0.898E+00 0.14 1.0 T 5 -103.1114187 -0.631655E+01 0.778E+00 0.05 1.0 T 6 -101.9726547 0.113876E+01 0.835E+00 0.03 1.0 T 7 -107.0982059 -0.512555E+01 0.473E+00 0.01 1.0 T 8 -104.1274710 0.297073E+01 0.597E+00 0.01 1.0 T 9 -104.7766391 -0.649168E+00 0.614E+00 0.01 1.0 T 10 -103.9211135 0.855526E+00 0.715E+00 0.02 1.0 T 11 -106.3416422 -0.242053E+01 0.568E+00 0.02 1.0 T 12 -104.4951650 0.184648E+01 0.682E+00 0.05 1.0 T 13 -107.3268235 -0.283166E+01 0.422E+00 0.03 1.0 T 14 -107.5743893 -0.247566E+00 0.414E+00 0.04 1.0 T 15 -107.8475582 -0.273169E+00 0.371E+00 0.02 1.0 T 16 -108.5797268 -0.732169E+00 0.308E+00 0.01 1.0 T 17 -108.2115680 0.368159E+00 0.339E+00 0.02 1.0 T 18 -109.0815485 -0.869981E+00 0.272E+00 0.01 1.0 T 19 -108.9572558 0.124293E+00 0.268E+00 0.04 1.0 T 20 -109.0042004 -0.469446E-01 0.260E+00 0.03 1.0 T 21 -109.4221417 -0.417941E+00 0.218E+00 0.01 1.0 T 22 -109.6815067 -0.259365E+00 0.175E+00 0.02 1.0 T 23 -109.4675017 0.214005E+00 0.227E+00 0.00 1.0 T 24 -108.4121371 0.105536E+01 0.358E+00 0.01 1.0 T 25 -109.7002466 -0.128811E+01 0.205E+00 0.00 1.0 T 26 -109.6674200 0.328267E-01 0.215E+00 0.01 1.0 T 27 -109.9753905 -0.307970E+00 0.121E+00 0.01 1.0 T 28 -110.1332311 -0.157841E+00 0.657E-01 0.01 1.0 T 29 -109.7758417 0.357389E+00 0.163E+00 0.00 1.0 T 30 -109.8463175 -0.704758E-01 0.158E+00 0.01 1.0 T 31 -109.9566594 -0.110342E+00 0.137E+00 0.00 1.0 T 32 -110.0945068 -0.137847E+00 0.738E-01 0.01 1.0 T 33 -110.0130102 0.814967E-01 0.116E+00 0.01 1.0 T 34 -109.9064545 0.106556E+00 0.149E+00 0.01 1.0 T 35 -109.9724606 -0.660061E-01 0.129E+00 0.01 1.0 T 36 -109.9728930 -0.432398E-03 0.129E+00 0.01 1.0 T 37 -110.1333276 -0.160435E+00 0.622E-01 0.02 1.0 T 38 -110.1229824 0.103452E-01 0.613E-01 0.01 1.0 T 39 -110.1435957 -0.206133E-01 0.490E-01 0.01 1.0 T 40 -110.1713715 -0.277758E-01 0.144E-01 0.01 1.0 T 41 -110.1318995 0.394720E-01 0.583E-01 0.02 1.0 T 42 -110.1684832 -0.365837E-01 0.185E-01 0.01 1.0 T 43 -110.1671468 0.133640E-02 0.218E-01 0.02 1.0 T 44 -110.1702550 -0.310821E-02 0.140E-01 0.01 1.0 T 45 -110.1692102 0.104483E-02 0.165E-01 0.02 1.0 T 46 -110.1703599 -0.114973E-02 0.144E-01 0.02 1.0 T 47 -110.1698751 0.484824E-03 0.155E-01 0.01 1.0 T 48 -110.1717394 -0.186433E-02 0.976E-02 0.01 1.0 T 49 -110.1722333 -0.493867E-03 0.834E-02 0.01 1.0 T 50 -110.1730402 -0.806939E-03 0.231E-02 0.01 1.0 T 51 -110.1728090 0.231226E-03 0.503E-02 0.02 1.0 T 52 -110.1728032 0.575797E-05 0.480E-02 0.02 1.0 T 53 -110.1727495 0.537270E-04 0.479E-02 0.01 1.0 T 54 -110.1726238 0.125689E-03 0.556E-02 0.01 1.0 T 55 -110.1730335 -0.409707E-03 0.190E-02 0.01 1.0 T 56 -110.1730671 -0.335876E-04 0.103E-02 0.02 1.4 T 57 -110.1730729 -0.580034E-05 0.773E-03 0.01 1.8 T 58 -110.1730269 0.459747E-04 0.182E-02 0.02 1.0 T 59 -110.1730559 -0.289217E-04 0.129E-02 0.01 1.1 T 60 -110.1730696 -0.137585E-04 0.931E-03 0.01 1.5 T 61 -110.1730738 -0.423163E-05 0.705E-03 0.01 2.0 T 62 -110.1730755 -0.161233E-05 0.568E-03 0.01 2.5 T 63 -110.1730799 -0.443420E-05 0.169E-03 0.01 8.4 T 64 -110.1730783 0.153897E-05 0.363E-03 0.01 3.9 T 65 -110.1730772 0.111289E-05 0.441E-03 0.01 3.2 T 66 -110.1730801 -0.285115E-05 0.117E-03 0.01 12.1 T 67 -110.1730802 -0.109769E-06 0.634E-04 0.01 22.3 T 68 -110.1730802 -0.116861E-07 0.611E-04 0.01 23.1 T SCC iter. ... 0 min, 1.687 sec gradient ... 0 min, 0.146 sec * total energy : -110.1536709 Eh change 0.2289016E-01 Eh gradient norm : 0.0172938 Eh/α predicted -0.3095543E-02 (-113.52%) displ. norm : 0.6402738 α lambda -0.5886924E-02 maximum displ.: 0.2516730 α in ANC's #65, #88, #34, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.2491155 -0.109249E+03 0.292E+00 0.01 0.0 T 2 -48.9268416 0.603223E+02 0.149E+01 0.01 1.0 T 3 -64.9260154 -0.159992E+02 0.147E+01 0.10 1.0 T 4 -100.7105432 -0.357845E+02 0.993E+00 0.05 1.0 T 5 -98.1245609 0.258598E+01 0.102E+01 0.05 1.0 T 6 -102.6223840 -0.449782E+01 0.804E+00 0.03 1.0 T 7 -102.9097161 -0.287332E+00 0.793E+00 0.01 1.0 T 8 -105.6340196 -0.272430E+01 0.630E+00 0.03 1.0 T 9 -104.9071581 0.726862E+00 0.679E+00 0.04 1.0 T 10 -105.4807361 -0.573578E+00 0.632E+00 0.07 1.0 T 11 -105.0010702 0.479666E+00 0.615E+00 0.03 1.0 T 12 -107.0518055 -0.205074E+01 0.542E+00 0.01 1.0 T 13 -106.2024383 0.849367E+00 0.577E+00 0.02 1.0 T 14 -106.6790314 -0.476593E+00 0.466E+00 0.01 1.0 T 15 -107.0719892 -0.392958E+00 0.430E+00 0.04 1.0 T 16 -108.6702410 -0.159825E+01 0.326E+00 0.01 1.0 T 17 -109.3300731 -0.659832E+00 0.285E+00 0.01 1.0 T 18 -106.8812567 0.244882E+01 0.525E+00 0.03 1.0 T 19 -107.3653046 -0.484048E+00 0.442E+00 0.05 1.0 T 20 -107.0428021 0.322503E+00 0.495E+00 0.01 1.0 T 21 -106.8063067 0.236495E+00 0.516E+00 0.01 1.0 T 22 -107.0725635 -0.266257E+00 0.498E+00 0.02 1.0 T 23 -105.6589311 0.141363E+01 0.611E+00 0.02 1.0 T 24 -106.6943470 -0.103542E+01 0.529E+00 0.01 1.0 T 25 -108.0092781 -0.131493E+01 0.409E+00 0.02 1.0 T 26 -109.3158051 -0.130653E+01 0.253E+00 0.00 1.0 T 27 -109.2245286 0.912765E-01 0.268E+00 0.00 1.0 T 28 -109.1622774 0.622513E-01 0.264E+00 0.01 1.0 T 29 -109.8741365 -0.711859E+00 0.146E+00 0.02 1.0 T 30 -109.9055500 -0.314135E-01 0.139E+00 0.01 1.0 T 31 -109.8485680 0.569820E-01 0.157E+00 0.00 1.0 T 32 -110.0375577 -0.188990E+00 0.945E-01 0.01 1.0 T 33 -110.0656764 -0.281187E-01 0.781E-01 0.01 1.0 T 34 -110.0832678 -0.175914E-01 0.701E-01 0.01 1.0 T 35 -110.0060889 0.771789E-01 0.910E-01 0.00 1.0 T 36 -110.0259093 -0.198204E-01 0.908E-01 0.00 1.0 T 37 -110.0329803 -0.707098E-02 0.841E-01 0.00 1.0 T 38 -109.5996422 0.433338E+00 0.207E+00 0.00 1.0 T 39 -109.0663110 0.533331E+00 0.302E+00 0.00 1.0 T 40 -108.9460964 0.120215E+00 0.317E+00 0.00 1.0 T 41 -109.3366887 -0.390592E+00 0.262E+00 0.00 1.0 T 42 -109.9702687 -0.633580E+00 0.124E+00 0.00 1.0 T 43 -110.1019593 -0.131691E+00 0.553E-01 0.01 1.0 T 44 -110.1063749 -0.441554E-02 0.521E-01 0.01 1.0 T 45 -110.0220860 0.842889E-01 0.975E-01 0.00 1.0 T 46 -110.0641069 -0.420209E-01 0.794E-01 0.00 1.0 T 47 -110.0892962 -0.251893E-01 0.583E-01 0.01 1.0 T 48 -110.0771077 0.121885E-01 0.648E-01 0.01 1.0 T 49 -110.1093652 -0.322574E-01 0.456E-01 0.01 1.0 T 50 -110.1324542 -0.230890E-01 0.132E-01 0.01 1.0 T 51 -110.1289632 0.349103E-02 0.201E-01 0.01 1.0 T 52 -110.1276087 0.135446E-02 0.233E-01 0.01 1.0 T 53 -110.1282054 -0.596698E-03 0.236E-01 0.01 1.0 T 54 -110.1316642 -0.345878E-02 0.138E-01 0.01 1.0 T 55 -110.1325558 -0.891595E-03 0.108E-01 0.01 1.0 T 56 -110.1322154 0.340358E-03 0.112E-01 0.01 1.0 T 57 -110.1329621 -0.746654E-03 0.890E-02 0.01 1.0 T 58 -110.1340441 -0.108196E-02 0.316E-02 0.01 1.0 T 59 -110.1340629 -0.188719E-04 0.246E-02 0.01 1.0 T 60 -110.1336880 0.374944E-03 0.563E-02 0.01 1.0 T 61 -110.1341125 -0.424533E-03 0.201E-02 0.01 1.0 T 62 -110.1341301 -0.176086E-04 0.154E-02 0.01 1.0 T 63 -110.1341570 -0.268969E-04 0.458E-03 0.01 3.1 T 64 -110.1341353 0.217181E-04 0.138E-02 0.01 1.0 T 65 -110.1340838 0.514546E-04 0.236E-02 0.01 1.0 T 66 -110.1341555 -0.716690E-04 0.530E-03 0.01 2.7 T 67 -110.1341513 0.418757E-05 0.839E-03 0.01 1.7 T 68 -110.1341520 -0.708549E-06 0.650E-03 0.01 2.2 T 69 -110.1341554 -0.331611E-05 0.486E-03 0.01 2.9 T 70 -110.1341559 -0.549897E-06 0.457E-03 0.01 3.1 T 71 -110.1341574 -0.149292E-05 0.342E-03 0.01 4.1 T 72 -110.1341579 -0.468290E-06 0.345E-03 0.01 4.1 T 73 -110.1341558 0.203017E-05 0.523E-03 0.01 2.7 T 74 -110.1341573 -0.146165E-05 0.403E-03 0.01 3.5 T 75 -110.1341591 -0.182500E-05 0.108E-03 0.01 13.1 T 76 -110.1341592 -0.118843E-06 0.430E-04 0.01 32.9 T 77 -110.1341592 -0.104107E-07 0.315E-04 0.01 44.9 T SCC iter. ... 0 min, 1.939 sec gradient ... 0 min, 0.142 sec * total energy : -110.1151823 Eh change 0.3848851E-01 Eh gradient norm : 0.0108561 Eh/α predicted -0.4150136E-02 (-110.78%) displ. norm : 0.5008849 α lambda -0.3234721E-02 maximum displ.: 0.1414045 α in ANC's #42, #65, #59, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.4881959 -0.109488E+03 0.238E+00 0.01 0.0 T 2 -48.7177341 0.607705E+02 0.145E+01 0.05 1.0 T 3 -75.3601810 -0.266424E+02 0.133E+01 0.08 1.0 T 4 -102.0000306 -0.266398E+02 0.920E+00 0.06 1.0 T 5 -101.7764438 0.223587E+00 0.762E+00 0.04 1.0 T 6 -100.1570003 0.161944E+01 0.917E+00 0.08 1.0 T 7 -104.3257455 -0.416875E+01 0.688E+00 0.03 1.0 T 8 -104.1900862 0.135659E+00 0.732E+00 0.05 1.0 T 9 -104.9535237 -0.763437E+00 0.603E+00 0.04 1.0 T 10 -105.3002251 -0.346701E+00 0.679E+00 0.00 1.0 T 11 -104.8906282 0.409597E+00 0.665E+00 0.01 1.0 T 12 -107.2737787 -0.238315E+01 0.474E+00 0.02 1.0 T 13 -107.0027873 0.270991E+00 0.472E+00 0.04 1.0 T 14 -107.6383833 -0.635596E+00 0.495E+00 0.01 1.0 T 15 -106.7985898 0.839794E+00 0.443E+00 0.02 1.0 T 16 -107.6439008 -0.845311E+00 0.398E+00 0.02 1.0 T 17 -109.5026627 -0.185876E+01 0.243E+00 0.01 1.0 T 18 -108.8287929 0.673870E+00 0.328E+00 0.01 1.0 T 19 -108.3423306 0.486462E+00 0.370E+00 0.01 1.0 T 20 -108.2777597 0.645709E-01 0.361E+00 0.02 1.0 T 21 -107.4474208 0.830339E+00 0.458E+00 0.02 1.0 T 22 -109.7923267 -0.234491E+01 0.172E+00 0.01 1.0 T 23 -108.9745424 0.817784E+00 0.321E+00 0.00 1.0 T 24 -109.6831121 -0.708570E+00 0.205E+00 0.00 1.0 T 25 -109.5607805 0.122332E+00 0.236E+00 0.00 1.0 T 26 -109.8509734 -0.290193E+00 0.141E+00 0.00 1.0 T 27 -109.9456806 -0.947073E-01 0.114E+00 0.01 1.0 T 28 -110.0341139 -0.884332E-01 0.831E-01 0.01 1.0 T 29 -109.9634110 0.707029E-01 0.119E+00 0.01 1.0 T 30 -110.0299465 -0.665355E-01 0.786E-01 0.01 1.0 T 31 -109.9862940 0.436525E-01 0.999E-01 0.01 1.0 T 32 -110.0046180 -0.183239E-01 0.889E-01 0.01 1.0 T 33 -110.0557707 -0.511528E-01 0.607E-01 0.01 1.0 T 34 -110.0739130 -0.181423E-01 0.573E-01 0.01 1.0 T 35 -110.0266956 0.472174E-01 0.718E-01 0.00 1.0 T 36 -109.8510709 0.175625E+00 0.141E+00 0.01 1.0 T 37 -110.0125486 -0.161478E+00 0.875E-01 0.01 1.0 T 38 -110.0519512 -0.394026E-01 0.613E-01 0.01 1.0 T 39 -110.0735441 -0.215929E-01 0.434E-01 0.01 1.0 T 40 -110.0927363 -0.191922E-01 0.237E-01 0.01 1.0 T 41 -110.0864617 0.627462E-02 0.320E-01 0.01 1.0 T 42 -110.0849465 0.151521E-02 0.334E-01 0.01 1.0 T 43 -110.0899845 -0.503806E-02 0.278E-01 0.01 1.0 T 44 -110.0970296 -0.704511E-02 0.161E-01 0.01 1.0 T 45 -110.0650252 0.320045E-01 0.531E-01 0.01 1.0 T 46 -110.0728977 -0.787248E-02 0.462E-01 0.01 1.0 T 47 -110.0829254 -0.100278E-01 0.361E-01 0.01 1.0 T 48 -110.0968078 -0.138823E-01 0.151E-01 0.01 1.0 T 49 -110.0970878 -0.280027E-03 0.142E-01 0.01 1.0 T 50 -110.0978081 -0.720310E-03 0.114E-01 0.01 1.0 T 51 -110.0990812 -0.127305E-02 0.343E-02 0.01 1.0 T 52 -110.0986227 0.458470E-03 0.616E-02 0.01 1.0 T 53 -110.0982619 0.360790E-03 0.867E-02 0.01 1.0 T 54 -110.0991786 -0.916746E-03 0.116E-02 0.01 1.2 T 55 -110.0991086 0.700119E-04 0.242E-02 0.01 1.0 T 56 -110.0991404 -0.317442E-04 0.214E-02 0.01 1.0 T 57 -110.0991436 -0.323914E-05 0.205E-02 0.01 1.0 T 58 -110.0991843 -0.406577E-04 0.808E-03 0.01 1.8 T 59 -110.0991660 0.182221E-04 0.155E-02 0.01 1.0 T 60 -110.0991880 -0.219087E-04 0.707E-03 0.01 2.0 T 61 -110.0991906 -0.266625E-05 0.491E-03 0.01 2.9 T 62 -110.0991880 0.267020E-05 0.597E-03 0.01 2.4 T 63 -110.0991790 0.890456E-05 0.946E-03 0.01 1.5 T 64 -110.0991920 -0.129241E-04 0.307E-03 0.01 4.6 T 65 -110.0991911 0.865678E-06 0.401E-03 0.01 3.5 T 66 -110.0991898 0.126932E-05 0.469E-03 0.01 3.0 T 67 -110.0991915 -0.162886E-05 0.342E-03 0.01 4.1 T 68 -110.0991928 -0.136735E-05 0.191E-03 0.01 7.4 T 69 -110.0991929 -0.537224E-07 0.168E-03 0.01 8.4 T 70 -110.0991927 0.179397E-06 0.204E-03 0.01 6.9 T 71 -110.0991932 -0.475496E-06 0.571E-04 0.01 24.8 T 72 -110.0991932 -0.245643E-07 0.398E-04 0.01 35.5 T SCC iter. ... 0 min, 1.797 sec gradient ... 0 min, 0.143 sec * total energy : -110.0809630 Eh change 0.3421938E-01 Eh gradient norm : 0.0096105 Eh/α predicted -0.2023136E-02 (-105.91%) displ. norm : 0.7712164 α lambda -0.3930006E-02 maximum displ.: 0.2219360 α in ANC's #42, #65, #21, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -108.9841899 -0.108984E+03 0.326E+00 0.00 0.0 T 2 -12.3452908 0.966389E+02 0.177E+01 0.06 1.0 T 3 -78.2965690 -0.659513E+02 0.127E+01 0.05 1.0 T 4 -89.5321654 -0.112356E+02 0.117E+01 0.05 1.0 T 5 -97.0644950 -0.753233E+01 0.966E+00 0.10 1.0 T 6 -104.0196121 -0.695512E+01 0.741E+00 0.01 1.0 T 7 -102.6021242 0.141749E+01 0.806E+00 0.05 1.0 T 8 -104.0757880 -0.147366E+01 0.716E+00 0.03 1.0 T 9 -103.8034401 0.272348E+00 0.717E+00 0.01 1.0 T 10 -103.9351395 -0.131699E+00 0.712E+00 0.04 1.0 T 11 -105.8304274 -0.189529E+01 0.577E+00 0.01 1.0 T 12 -107.7111018 -0.188067E+01 0.458E+00 0.03 1.0 T 13 -107.3007562 0.410346E+00 0.498E+00 0.00 1.0 T 14 -106.2935996 0.100716E+01 0.542E+00 0.03 1.0 T 15 -103.4244289 0.286917E+01 0.729E+00 0.05 1.0 T 16 -106.1201801 -0.269575E+01 0.526E+00 0.04 1.0 T 17 -107.3466092 -0.122643E+01 0.464E+00 0.01 1.0 T 18 -108.5017307 -0.115512E+01 0.366E+00 0.00 1.0 T 19 -107.4169979 0.108473E+01 0.425E+00 0.02 1.0 T 20 -107.2168940 0.200104E+00 0.456E+00 0.01 1.0 T 21 -107.5872388 -0.370345E+00 0.429E+00 0.02 1.0 T 22 -109.1627233 -0.157548E+01 0.262E+00 0.02 1.0 T 23 -109.5024102 -0.339687E+00 0.218E+00 0.02 1.0 T 24 -109.2533917 0.249019E+00 0.257E+00 0.01 1.0 T 25 -108.3848846 0.868507E+00 0.348E+00 0.02 1.0 T 26 -108.9386227 -0.553738E+00 0.296E+00 0.00 1.0 T 27 -108.8601774 0.784453E-01 0.300E+00 0.01 1.0 T 28 -108.9736744 -0.113497E+00 0.282E+00 0.01 1.0 T 29 -109.5499931 -0.576319E+00 0.196E+00 0.00 1.0 T 30 -108.8208301 0.729163E+00 0.305E+00 0.02 1.0 T 31 -109.7637424 -0.942912E+00 0.145E+00 0.00 1.0 T 32 -108.7325009 0.103124E+01 0.311E+00 0.01 1.0 T 33 -108.7252133 0.728762E-02 0.322E+00 0.01 1.0 T 34 -109.0248752 -0.299662E+00 0.283E+00 0.00 1.0 T 35 -109.3912997 -0.366425E+00 0.232E+00 0.01 1.0 T 36 -109.8216532 -0.430353E+00 0.143E+00 0.00 1.0 T 37 -109.8848484 -0.631952E-01 0.114E+00 0.00 1.0 T 38 -110.0376242 -0.152776E+00 0.464E-01 0.01 1.0 T 39 -109.9893342 0.482900E-01 0.687E-01 0.01 1.0 T 40 -110.0330439 -0.437097E-01 0.421E-01 0.01 1.0 T 41 -109.8972807 0.135763E+00 0.108E+00 0.00 1.0 T 42 -109.9947192 -0.974385E-01 0.671E-01 0.01 1.0 T 43 -109.9678032 0.269159E-01 0.826E-01 0.00 1.0 T 44 -110.0579272 -0.901239E-01 0.149E-01 0.01 1.0 T 45 -110.0579736 -0.464522E-04 0.131E-01 0.01 1.0 T 46 -110.0589680 -0.994369E-03 0.879E-02 0.01 1.0 T 47 -110.0549596 0.400835E-02 0.194E-01 0.01 1.0 T 48 -110.0454530 0.950661E-02 0.323E-01 0.01 1.0 T 49 -110.0426512 0.280186E-02 0.340E-01 0.01 1.0 T 50 -110.0525387 -0.988751E-02 0.225E-01 0.01 1.0 T 51 -110.0491409 0.339777E-02 0.300E-01 0.01 1.0 T 52 -110.0537985 -0.465758E-02 0.228E-01 0.01 1.0 T 53 -110.0586127 -0.481420E-02 0.101E-01 0.01 1.0 T 54 -110.0593848 -0.772072E-03 0.466E-02 0.01 1.0 T 55 -110.0581435 0.124127E-02 0.107E-01 0.01 1.0 T 56 -110.0594547 -0.131123E-02 0.512E-02 0.01 1.0 T 57 -110.0596032 -0.148501E-03 0.341E-02 0.01 1.0 T 58 -110.0595650 0.382109E-04 0.364E-02 0.01 1.0 T 59 -110.0594417 0.123346E-03 0.443E-02 0.01 1.0 T 60 -110.0591702 0.271506E-03 0.606E-02 0.01 1.0 T 61 -110.0594415 -0.271383E-03 0.430E-02 0.01 1.0 T 62 -110.0595959 -0.154379E-03 0.280E-02 0.01 1.0 T 63 -110.0596338 -0.379275E-04 0.225E-02 0.01 1.0 T 64 -110.0596304 0.345393E-05 0.236E-02 0.01 1.0 T 65 -110.0596988 -0.684285E-04 0.754E-03 0.01 1.9 T 66 -110.0596756 0.232003E-04 0.149E-02 0.01 1.0 T 67 -110.0596910 -0.154323E-04 0.112E-02 0.01 1.3 T 68 -110.0596766 0.144306E-04 0.149E-02 0.01 1.0 T 69 -110.0596994 -0.227683E-04 0.790E-03 0.01 1.8 T 70 -110.0597070 -0.756616E-05 0.309E-03 0.01 4.6 T 71 -110.0597078 -0.802455E-06 0.167E-03 0.01 8.5 T 72 -110.0597080 -0.263627E-06 0.103E-03 0.01 13.7 T 73 -110.0597077 0.351895E-06 0.187E-03 0.01 7.6 T 74 -110.0597079 -0.230725E-06 0.139E-03 0.01 10.2 T 75 -110.0597081 -0.195484E-06 0.723E-04 0.01 19.6 T 76 -110.0597081 -0.520975E-07 0.411E-04 0.01 34.5 T SCC iter. ... 0 min, 1.926 sec gradient ... 0 min, 0.148 sec * total energy : -110.0405568 Eh change 0.4040617E-01 Eh gradient norm : 0.0125471 Eh/α predicted -0.3133743E-02 (-107.76%) displ. norm : 0.7797714 α lambda -0.4480957E-02 maximum displ.: 0.2418158 α in ANC's #42, #21, #65, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.4594441 -0.109459E+03 0.249E+00 0.00 0.0 T 2 -44.0824054 0.653770E+02 0.160E+01 0.18 1.0 T 3 -94.5814902 -0.504991E+02 0.988E+00 0.02 1.0 T 4 -94.6150413 -0.335512E-01 0.976E+00 0.01 1.0 T 5 -102.7916059 -0.817656E+01 0.748E+00 0.01 1.0 T 6 -103.6279281 -0.836322E+00 0.688E+00 0.00 1.0 T 7 -99.0615403 0.456639E+01 0.821E+00 0.03 1.0 T 8 -104.5577621 -0.549622E+01 0.681E+00 0.03 1.0 T 9 -106.1928557 -0.163509E+01 0.597E+00 0.04 1.0 T 10 -108.2656340 -0.207278E+01 0.391E+00 0.01 1.0 T 11 -106.8425650 0.142307E+01 0.526E+00 0.04 1.0 T 12 -107.1573572 -0.314792E+00 0.434E+00 0.01 1.0 T 13 -108.1143387 -0.956981E+00 0.356E+00 0.02 1.0 T 14 -106.4356450 0.167869E+01 0.537E+00 0.02 1.0 T 15 -107.3554972 -0.919852E+00 0.400E+00 0.01 1.0 T 16 -107.2997884 0.557088E-01 0.463E+00 0.02 1.0 T 17 -109.0084846 -0.170870E+01 0.310E+00 0.00 1.0 T 18 -108.6330363 0.375448E+00 0.367E+00 0.00 1.0 T 19 -109.0621408 -0.429104E+00 0.297E+00 0.00 1.0 T 20 -107.4494778 0.161266E+01 0.400E+00 0.01 1.0 T 21 -108.0829756 -0.633498E+00 0.370E+00 0.01 1.0 T 22 -108.7303214 -0.647346E+00 0.314E+00 0.00 1.0 T 23 -109.5304059 -0.800085E+00 0.206E+00 0.01 1.0 T 24 -107.1088786 0.242153E+01 0.484E+00 0.00 1.0 T 25 -107.1334852 -0.246066E-01 0.481E+00 0.01 1.0 T 26 -109.4824094 -0.234892E+01 0.212E+00 0.00 1.0 T 27 -109.2393059 0.243103E+00 0.256E+00 0.01 1.0 T 28 -109.5137238 -0.274418E+00 0.211E+00 0.00 1.0 T 29 -109.5082141 0.550961E-02 0.206E+00 0.03 1.0 T 30 -109.6877409 -0.179527E+00 0.176E+00 0.01 1.0 T 31 -109.5504119 0.137329E+00 0.196E+00 0.02 1.0 T 32 -109.2613116 0.289100E+00 0.242E+00 0.03 1.0 T 33 -109.6695087 -0.408197E+00 0.168E+00 0.02 1.0 T 34 -109.8371728 -0.167664E+00 0.148E+00 0.00 1.0 T 35 -109.8433584 -0.618565E-02 0.150E+00 0.00 1.0 T 36 -109.8933621 -0.500037E-01 0.132E+00 0.00 1.0 T 37 -109.9105376 -0.171755E-01 0.125E+00 0.01 1.0 T 38 -109.9873267 -0.767891E-01 0.892E-01 0.01 1.0 T 39 -110.0029724 -0.156457E-01 0.763E-01 0.01 1.0 T 40 -109.9579002 0.450723E-01 0.925E-01 0.01 1.0 T 41 -110.0024969 -0.445967E-01 0.757E-01 0.01 1.0 T 42 -109.9886866 0.138103E-01 0.767E-01 0.01 1.0 T 43 -110.0244677 -0.357810E-01 0.523E-01 0.01 1.0 T 44 -110.0215898 0.287786E-02 0.525E-01 0.02 1.0 T 45 -110.0373154 -0.157256E-01 0.344E-01 0.01 1.0 T 46 -110.0209739 0.163415E-01 0.479E-01 0.02 1.0 T 47 -110.0269825 -0.600865E-02 0.422E-01 0.02 1.0 T 48 -110.0459642 -0.189816E-01 0.217E-01 0.01 1.0 T 49 -110.0499340 -0.396988E-02 0.139E-01 0.01 1.0 T 50 -110.0486728 0.126121E-02 0.160E-01 0.01 1.0 T 51 -110.0486854 -0.126059E-04 0.148E-01 0.01 1.0 T 52 -110.0456201 0.306528E-02 0.223E-01 0.01 1.0 T 53 -110.0502245 -0.460438E-02 0.124E-01 0.01 1.0 T 54 -110.0499505 0.274026E-03 0.128E-01 0.01 1.0 T 55 -110.0509979 -0.104743E-02 0.937E-02 0.01 1.0 T 56 -110.0503629 0.635065E-03 0.103E-01 0.01 1.0 T 57 -110.0500268 0.336037E-03 0.126E-01 0.01 1.0 T 58 -110.0510602 -0.103339E-02 0.839E-02 0.01 1.0 T 59 -110.0516707 -0.610480E-03 0.441E-02 0.01 1.0 T 60 -110.0513471 0.323592E-03 0.660E-02 0.01 1.0 T 61 -110.0518516 -0.504478E-03 0.217E-02 0.01 1.0 T 62 -110.0517742 0.773331E-04 0.320E-02 0.01 1.0 T 63 -110.0515666 0.207598E-03 0.489E-02 0.01 1.0 T 64 -110.0518749 -0.308241E-03 0.163E-02 0.01 1.0 T 65 -110.0517193 0.155631E-03 0.366E-02 0.01 1.0 T 66 -110.0518898 -0.170574E-03 0.104E-02 0.01 1.4 T 67 -110.0518969 -0.703476E-05 0.745E-03 0.01 1.9 T 68 -110.0519010 -0.413747E-05 0.447E-03 0.01 3.2 T 69 -110.0519015 -0.486344E-06 0.372E-03 0.01 3.8 T 70 -110.0519021 -0.601011E-06 0.256E-03 0.01 5.5 T 71 -110.0519030 -0.919685E-06 0.984E-04 0.01 14.4 T 72 -110.0519024 0.622175E-06 0.222E-03 0.01 6.4 T 73 -110.0519030 -0.644871E-06 0.866E-04 0.01 16.3 T SCC iter. ... 0 min, 1.814 sec gradient ... 0 min, 0.145 sec * total energy : -110.0319940 Eh change 0.8562770E-02 Eh gradient norm : 0.0148431 Eh/α predicted -0.3602791E-02 (-142.08%) displ. norm : 0.5692827 α lambda -0.3675299E-02 maximum displ.: 0.1452627 α in ANC's #42, #100, #8, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.6751135 -0.109675E+03 0.176E+00 0.00 0.0 T 2 -74.1036877 0.355714E+02 0.130E+01 0.03 1.0 T 3 -95.7084981 -0.216048E+02 0.942E+00 0.07 1.0 T 4 -96.1470318 -0.438534E+00 0.880E+00 0.06 1.0 T 5 -104.6819037 -0.853487E+01 0.644E+00 0.00 1.0 T 6 -100.9833970 0.369851E+01 0.880E+00 0.06 1.0 T 7 -107.0985874 -0.611519E+01 0.435E+00 0.01 1.0 T 8 -106.7769480 0.321639E+00 0.557E+00 0.00 1.0 T 9 -106.5582310 0.218717E+00 0.493E+00 0.02 1.0 T 10 -104.3308181 0.222741E+01 0.719E+00 0.04 1.0 T 11 -107.5155683 -0.318475E+01 0.418E+00 0.01 1.0 T 12 -106.7527335 0.762835E+00 0.534E+00 0.02 1.0 T 13 -107.1138953 -0.361162E+00 0.473E+00 0.02 1.0 T 14 -107.6451909 -0.531296E+00 0.397E+00 0.00 1.0 T 15 -107.9442958 -0.299105E+00 0.342E+00 0.02 1.0 T 16 -109.7035580 -0.175926E+01 0.195E+00 0.01 1.0 T 17 -109.7028903 0.667659E-03 0.172E+00 0.02 1.0 T 18 -108.6070802 0.109581E+01 0.322E+00 0.04 1.0 T 19 -109.6475199 -0.104044E+01 0.173E+00 0.02 1.0 T 20 -109.7106968 -0.631769E-01 0.161E+00 0.00 1.0 T 21 -108.6420538 0.106864E+01 0.298E+00 0.01 1.0 T 22 -108.5604788 0.815750E-01 0.306E+00 0.02 1.0 T 23 -108.4857326 0.747462E-01 0.308E+00 0.02 1.0 T 24 -108.4257361 0.599964E-01 0.304E+00 0.01 1.0 T 25 -109.0389583 -0.613222E+00 0.248E+00 0.01 1.0 T 26 -109.9928979 -0.953940E+00 0.830E-01 0.01 1.0 T 27 -109.9403690 0.525289E-01 0.955E-01 0.01 1.0 T 28 -109.8910052 0.493638E-01 0.104E+00 0.01 1.0 T 29 -110.0019449 -0.110940E+00 0.642E-01 0.02 1.0 T 30 -110.0500258 -0.480809E-01 0.332E-01 0.01 1.0 T 31 -110.0571812 -0.715542E-02 0.215E-01 0.01 1.0 T 32 -110.0495526 0.762859E-02 0.297E-01 0.01 1.0 T 33 -110.0573897 -0.783701E-02 0.218E-01 0.01 1.0 T 34 -110.0329759 0.244138E-01 0.426E-01 0.01 1.0 T 35 -110.0539706 -0.209947E-01 0.228E-01 0.01 1.0 T 36 -110.0446995 0.927106E-02 0.322E-01 0.01 1.0 T 37 -110.0580358 -0.133363E-01 0.171E-01 0.01 1.0 T 38 -110.0479341 0.101017E-01 0.291E-01 0.01 1.0 T 39 -110.0485751 -0.641017E-03 0.281E-01 0.01 1.0 T 40 -110.0582387 -0.966359E-02 0.139E-01 0.01 1.0 T 41 -110.0559386 0.230009E-02 0.184E-01 0.01 1.0 T 42 -110.0559149 0.237464E-04 0.188E-01 0.01 1.0 T 43 -110.0566161 -0.701218E-03 0.176E-01 0.01 1.0 T 44 -110.0590202 -0.240414E-02 0.118E-01 0.01 1.0 T 45 -110.0567122 0.230803E-02 0.167E-01 0.01 1.0 T 46 -110.0608147 -0.410249E-02 0.522E-02 0.01 1.0 T 47 -110.0611490 -0.334308E-03 0.289E-02 0.01 1.0 T 48 -110.0610358 0.113202E-03 0.384E-02 0.01 1.0 T 49 -110.0610004 0.354077E-04 0.402E-02 0.01 1.0 T 50 -110.0611951 -0.194678E-03 0.199E-02 0.01 1.0 T 51 -110.0610825 0.112553E-03 0.332E-02 0.01 1.0 T 52 -110.0612182 -0.135652E-03 0.154E-02 0.01 1.0 T 53 -110.0612463 -0.281200E-04 0.719E-03 0.01 2.0 T 54 -110.0612516 -0.529471E-05 0.365E-03 0.01 3.9 T 55 -110.0612431 0.853422E-05 0.812E-03 0.01 1.7 T 56 -110.0612443 -0.125420E-05 0.767E-03 0.01 1.8 T 57 -110.0612509 -0.660067E-05 0.378E-03 0.01 3.7 T 58 -110.0612531 -0.217967E-05 0.832E-04 0.01 17.0 T 59 -110.0612531 0.286419E-07 0.998E-04 0.01 14.2 T 60 -110.0612531 -0.204575E-07 0.779E-04 0.01 18.2 T SCC iter. ... 0 min, 1.485 sec gradient ... 0 min, 0.139 sec * total energy : -110.0393278 Eh change -0.7333800E-02 Eh gradient norm : 0.0120863 Eh/α predicted -0.2433202E-02 ( -66.82%) displ. norm : 0.3625036 α lambda -0.2474677E-02 maximum displ.: 0.0915611 α in ANC's #8, #67, #1, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.8047271 -0.109805E+03 0.156E+00 0.00 0.0 T 2 -97.2134909 0.125912E+02 0.105E+01 0.07 1.0 T 3 -100.0826237 -0.286913E+01 0.893E+00 0.02 1.0 T 4 -104.1635184 -0.408089E+01 0.689E+00 0.03 1.0 T 5 -104.4052095 -0.241691E+00 0.680E+00 0.00 1.0 T 6 -101.3885203 0.301669E+01 0.821E+00 0.01 1.0 T 7 -103.0845934 -0.169607E+01 0.580E+00 0.02 1.0 T 8 -105.0654406 -0.198085E+01 0.642E+00 0.01 1.0 T 9 -106.9716611 -0.190622E+01 0.530E+00 0.00 1.0 T 10 -107.4434808 -0.471820E+00 0.478E+00 0.02 1.0 T 11 -108.2184576 -0.774977E+00 0.319E+00 0.02 1.0 T 12 -107.8493258 0.369132E+00 0.402E+00 0.00 1.0 T 13 -108.9791858 -0.112986E+01 0.276E+00 0.02 1.0 T 14 -108.3982926 0.580893E+00 0.353E+00 0.00 1.0 T 15 -109.5636991 -0.116541E+01 0.217E+00 0.02 1.0 T 16 -109.3412535 0.222446E+00 0.255E+00 0.02 1.0 T 17 -109.2134855 0.127768E+00 0.264E+00 0.01 1.0 T 18 -108.9215179 0.291968E+00 0.289E+00 0.00 1.0 T 19 -108.7762054 0.145313E+00 0.312E+00 0.02 1.0 T 20 -108.8051380 -0.289326E-01 0.308E+00 0.02 1.0 T 21 -108.5476177 0.257520E+00 0.330E+00 0.02 1.0 T 22 -109.2764254 -0.728808E+00 0.242E+00 0.01 1.0 T 23 -108.8719161 0.404509E+00 0.310E+00 0.03 1.0 T 24 -108.8914274 -0.195114E-01 0.307E+00 0.03 1.0 T 25 -109.3665805 -0.475153E+00 0.232E+00 0.02 1.0 T 26 -109.5542068 -0.187626E+00 0.187E+00 0.00 1.0 T 27 -109.7052227 -0.151016E+00 0.154E+00 0.01 1.0 T 28 -109.9189070 -0.213684E+00 0.988E-01 0.02 1.0 T 29 -109.9982515 -0.793445E-01 0.896E-01 0.01 1.0 T 30 -110.0419522 -0.437007E-01 0.626E-01 0.01 1.0 T 31 -109.9882394 0.537128E-01 0.933E-01 0.01 1.0 T 32 -110.0177917 -0.295523E-01 0.722E-01 0.01 1.0 T 33 -110.0442506 -0.264589E-01 0.503E-01 0.01 1.0 T 34 -110.0591936 -0.149430E-01 0.439E-01 0.01 1.0 T 35 -110.0487439 0.104497E-01 0.500E-01 0.01 1.0 T 36 -110.0694446 -0.207007E-01 0.259E-01 0.01 1.0 T 37 -110.0745933 -0.514870E-02 0.130E-01 0.01 1.0 T 38 -110.0755302 -0.936927E-03 0.111E-01 0.01 1.0 T 39 -110.0698424 0.568783E-02 0.235E-01 0.01 1.0 T 40 -110.0712233 -0.138092E-02 0.208E-01 0.01 1.0 T 41 -110.0714625 -0.239162E-03 0.211E-01 0.01 1.0 T 42 -110.0752633 -0.380084E-02 0.116E-01 0.01 1.0 T 43 -110.0747719 0.491388E-03 0.116E-01 0.01 1.0 T 44 -110.0742896 0.482324E-03 0.122E-01 0.01 1.0 T 45 -110.0746943 -0.404698E-03 0.114E-01 0.01 1.0 T 46 -110.0753778 -0.683472E-03 0.870E-02 0.01 1.0 T 47 -110.0757600 -0.382232E-03 0.840E-02 0.01 1.0 T 48 -110.0756169 0.143049E-03 0.883E-02 0.01 1.0 T 49 -110.0764112 -0.794302E-03 0.359E-02 0.01 1.0 T 50 -110.0763314 0.798773E-04 0.437E-02 0.01 1.0 T 51 -110.0765081 -0.176713E-03 0.241E-02 0.01 1.0 T 52 -110.0765495 -0.414508E-04 0.159E-02 0.01 1.0 T 53 -110.0765114 0.381367E-04 0.246E-02 0.01 1.0 T 54 -110.0765423 -0.308599E-04 0.159E-02 0.01 1.0 T 55 -110.0765462 -0.392071E-05 0.147E-02 0.01 1.0 T 56 -110.0765460 0.192407E-06 0.127E-02 0.01 1.1 T 57 -110.0765627 -0.167164E-04 0.700E-03 0.01 2.0 T 58 -110.0765643 -0.154893E-05 0.649E-03 0.01 2.2 T 59 -110.0765673 -0.301750E-05 0.456E-03 0.01 3.1 T 60 -110.0765681 -0.842838E-06 0.325E-03 0.01 4.3 T 61 -110.0765689 -0.818567E-06 0.211E-03 0.01 6.7 T 62 -110.0765686 0.336876E-06 0.281E-03 0.01 5.0 T 63 -110.0765695 -0.918602E-06 0.977E-04 0.01 14.5 T 64 -110.0765694 0.107974E-06 0.119E-03 0.01 11.9 T 65 -110.0765695 -0.959146E-07 0.918E-04 0.01 15.4 T SCC iter. ... 0 min, 1.883 sec gradient ... 0 min, 0.478 sec * total energy : -110.0543479 Eh change -0.1502011E-01 Eh gradient norm : 0.0122638 Eh/α predicted -0.1399938E-02 ( -90.68%) displ. norm : 0.5575704 α lambda -0.2788508E-02 maximum displ.: 0.1724505 α in ANC's #42, #8, #1, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.8636759 -0.109864E+03 0.164E+00 0.01 0.0 T 2 -75.7108547 0.341528E+02 0.123E+01 0.09 1.0 T 3 -89.5453409 -0.138345E+02 0.116E+01 0.05 1.0 T 4 -104.9084284 -0.153631E+02 0.650E+00 0.08 1.0 T 5 -102.9060025 0.200243E+01 0.824E+00 0.00 1.0 T 6 -103.3640820 -0.458079E+00 0.791E+00 0.06 1.0 T 7 -104.9010610 -0.153698E+01 0.619E+00 0.03 1.0 T 8 -107.4825033 -0.258144E+01 0.513E+00 0.03 1.0 T 9 -106.0537245 0.142878E+01 0.580E+00 0.01 1.0 T 10 -106.9325849 -0.878860E+00 0.446E+00 0.01 1.0 T 11 -109.5849513 -0.265237E+01 0.221E+00 0.00 1.0 T 12 -107.5087054 0.207625E+01 0.438E+00 0.00 1.0 T 13 -107.0974718 0.411234E+00 0.437E+00 0.02 1.0 T 14 -107.6991257 -0.601654E+00 0.390E+00 0.01 1.0 T 15 -109.3057100 -0.160658E+01 0.229E+00 0.02 1.0 T 16 -109.1627053 0.143005E+00 0.242E+00 0.01 1.0 T 17 -109.0515891 0.111116E+00 0.268E+00 0.01 1.0 T 18 -109.2558484 -0.204259E+00 0.241E+00 0.01 1.0 T 19 -109.9785320 -0.722684E+00 0.984E-01 0.01 1.0 T 20 -109.9889073 -0.103753E-01 0.914E-01 0.01 1.0 T 21 -109.9401089 0.487984E-01 0.119E+00 0.00 1.0 T 22 -109.9774471 -0.373382E-01 0.109E+00 0.01 1.0 T 23 -109.9774206 0.265077E-04 0.109E+00 0.01 1.0 T 24 -109.9694162 0.800444E-02 0.113E+00 0.01 1.0 T 25 -109.9601633 0.925293E-02 0.115E+00 0.01 1.0 T 26 -110.0493164 -0.891532E-01 0.681E-01 0.01 1.0 T 27 -110.0934884 -0.441720E-01 0.425E-01 0.01 1.0 T 28 -109.9621876 0.131301E+00 0.103E+00 0.00 1.0 T 29 -110.0359591 -0.737715E-01 0.701E-01 0.00 1.0 T 30 -110.0585164 -0.225573E-01 0.670E-01 0.01 1.0 T 31 -110.0589240 -0.407544E-03 0.657E-01 0.01 1.0 T 32 -110.0504426 0.848137E-02 0.702E-01 0.01 1.0 T 33 -110.0662633 -0.158207E-01 0.592E-01 0.01 1.0 T 34 -110.0676155 -0.135228E-02 0.530E-01 0.01 1.0 T 35 -110.0964196 -0.288040E-01 0.273E-01 0.01 1.0 T 36 -110.1032978 -0.687823E-02 0.172E-01 0.01 1.0 T 37 -110.1006722 0.262558E-02 0.234E-01 0.01 1.0 T 38 -110.1002363 0.435924E-03 0.227E-01 0.01 1.0 T 39 -110.1033391 -0.310281E-02 0.148E-01 0.01 1.0 T 40 -110.1057148 -0.237567E-02 0.559E-02 0.01 1.0 T 41 -110.1058483 -0.133493E-03 0.365E-02 0.01 1.0 T 42 -110.1054384 0.409835E-03 0.682E-02 0.01 1.0 T 43 -110.1051816 0.256818E-03 0.767E-02 0.01 1.0 T 44 -110.1057309 -0.549299E-03 0.500E-02 0.01 1.0 T 45 -110.1050410 0.689886E-03 0.822E-02 0.01 1.0 T 46 -110.1059592 -0.918131E-03 0.205E-02 0.01 1.0 T 47 -110.1057454 0.213808E-03 0.419E-02 0.01 1.0 T 48 -110.1059648 -0.219449E-03 0.142E-02 0.01 1.0 T 49 -110.1059408 0.239664E-04 0.203E-02 0.01 1.0 T 50 -110.1059504 -0.952812E-05 0.194E-02 0.01 1.0 T 51 -110.1059664 -0.160298E-04 0.166E-02 0.01 1.0 T 52 -110.1059705 -0.412565E-05 0.135E-02 0.01 1.0 T 53 -110.1059966 -0.260357E-04 0.164E-03 0.01 8.6 T 54 -110.1059962 0.311773E-06 0.205E-03 0.01 6.9 T 55 -110.1059901 0.609249E-05 0.646E-03 0.01 2.2 T 56 -110.1059965 -0.632454E-05 0.115E-03 0.01 12.3 T 57 -110.1059965 -0.453025E-07 0.120E-03 0.01 11.8 T 58 -110.1059966 -0.603710E-07 0.110E-03 0.01 12.8 T 59 -110.1059965 0.859729E-07 0.114E-03 0.01 12.5 T 60 -110.1059964 0.121718E-06 0.143E-03 0.01 9.9 T 61 -110.1059967 -0.301989E-06 0.279E-04 0.01 50.7 T 62 -110.1059967 -0.128153E-08 0.282E-04 0.01 50.1 T SCC iter. ... 0 min, 2.463 sec gradient ... 0 min, 0.140 sec * total energy : -110.0839800 Eh change -0.2963203E-01 Eh gradient norm : 0.0084480 Eh/α predicted -0.1827706E-02 ( -93.83%) displ. norm : 0.6320718 α lambda -0.2984311E-02 maximum displ.: 0.2050995 α in ANC's #42, #61, #13, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.8837354 -0.109884E+03 0.168E+00 0.01 0.0 T 2 -85.2351287 0.246486E+02 0.114E+01 0.00 1.0 T 3 -86.4130736 -0.117794E+01 0.116E+01 0.07 1.0 T 4 -104.2959192 -0.178828E+02 0.681E+00 0.04 1.0 T 5 -105.2940283 -0.998109E+00 0.674E+00 0.00 1.0 T 6 -103.6676869 0.162634E+01 0.755E+00 0.03 1.0 T 7 -103.2110295 0.456657E+00 0.775E+00 0.02 1.0 T 8 -105.1725972 -0.196157E+01 0.596E+00 0.01 1.0 T 9 -106.2260107 -0.105341E+01 0.599E+00 0.04 1.0 T 10 -108.5297323 -0.230372E+01 0.352E+00 0.01 1.0 T 11 -108.2463322 0.283400E+00 0.417E+00 0.03 1.0 T 12 -108.3195336 -0.732014E-01 0.398E+00 0.03 1.0 T 13 -108.0548903 0.264643E+00 0.411E+00 0.03 1.0 T 14 -108.5980731 -0.543183E+00 0.382E+00 0.01 1.0 T 15 -108.2716882 0.326385E+00 0.387E+00 0.02 1.0 T 16 -108.2505255 0.211627E-01 0.385E+00 0.02 1.0 T 17 -109.5480297 -0.129750E+01 0.221E+00 0.00 1.0 T 18 -108.6285119 0.919518E+00 0.367E+00 0.00 1.0 T 19 -108.2080891 0.420423E+00 0.402E+00 0.00 1.0 T 20 -108.8471808 -0.639092E+00 0.336E+00 0.00 1.0 T 21 -108.8554194 -0.823865E-02 0.334E+00 0.00 1.0 T 22 -108.7684032 0.870162E-01 0.337E+00 0.00 1.0 T 23 -109.1796117 -0.411209E+00 0.281E+00 0.00 1.0 T 24 -109.4646418 -0.285030E+00 0.232E+00 0.00 1.0 T 25 -109.8203387 -0.355697E+00 0.170E+00 0.00 1.0 T 26 -109.8178002 0.253851E-02 0.169E+00 0.00 1.0 T 27 -109.9279768 -0.110177E+00 0.135E+00 0.00 1.0 T 28 -109.9090802 0.188966E-01 0.130E+00 0.01 1.0 T 29 -110.0661262 -0.157046E+00 0.712E-01 0.01 1.0 T 30 -110.0797700 -0.136439E-01 0.727E-01 0.01 1.0 T 31 -109.9508247 0.128945E+00 0.119E+00 0.01 1.0 T 32 -109.9874131 -0.365883E-01 0.106E+00 0.01 1.0 T 33 -109.9837110 0.370207E-02 0.102E+00 0.01 1.0 T 34 -109.9578147 0.258963E-01 0.114E+00 0.01 1.0 T 35 -110.0133593 -0.555446E-01 0.956E-01 0.01 1.0 T 36 -109.9672336 0.461257E-01 0.103E+00 0.01 1.0 T 37 -109.9692032 -0.196955E-02 0.984E-01 0.01 1.0 T 38 -110.0794562 -0.110253E+00 0.610E-01 0.01 1.0 T 39 -110.1349849 -0.555287E-01 0.254E-01 0.00 1.0 T 40 -110.1378778 -0.289298E-02 0.164E-01 0.01 1.0 T 41 -110.1393840 -0.150612E-02 0.140E-01 0.01 1.0 T 42 -110.1287054 0.106786E-01 0.296E-01 0.00 1.0 T 43 -110.1250585 0.364687E-02 0.328E-01 0.00 1.0 T 44 -110.1343532 -0.929471E-02 0.210E-01 0.00 1.0 T 45 -110.1299932 0.435997E-02 0.265E-01 0.00 1.0 T 46 -110.1382735 -0.828028E-02 0.131E-01 0.01 1.0 T 47 -110.1340763 0.419723E-02 0.204E-01 0.01 1.0 T 48 -110.1388878 -0.481154E-02 0.110E-01 0.01 1.0 T 49 -110.1384146 0.473246E-03 0.120E-01 0.01 1.0 T 50 -110.1398122 -0.139760E-02 0.844E-02 0.01 1.0 T 51 -110.1401763 -0.364158E-03 0.646E-02 0.01 1.0 T 52 -110.1407036 -0.527260E-03 0.272E-02 0.01 1.0 T 53 -110.1407504 -0.468555E-04 0.202E-02 0.01 1.0 T 54 -110.1406497 0.100793E-03 0.343E-02 0.01 1.0 T 55 -110.1407615 -0.111820E-03 0.198E-02 0.01 1.0 T 56 -110.1407764 -0.149578E-04 0.161E-02 0.01 1.0 T 57 -110.1408124 -0.359169E-04 0.599E-03 0.01 2.4 T 58 -110.1407785 0.338341E-04 0.152E-02 0.01 1.0 T 59 -110.1408115 -0.330114E-04 0.499E-03 0.01 2.8 T 60 -110.1408097 0.180999E-05 0.628E-03 0.01 2.3 T 61 -110.1408147 -0.501700E-05 0.227E-03 0.01 6.2 T 62 -110.1408152 -0.482552E-06 0.166E-03 0.01 8.5 T 63 -110.1408145 0.695993E-06 0.274E-03 0.01 5.2 T 64 -110.1408152 -0.723952E-06 0.150E-03 0.01 9.5 T 65 -110.1408154 -0.193241E-06 0.699E-04 0.01 20.2 T 66 -110.1408155 -0.341147E-07 0.447E-04 0.01 31.6 T SCC iter. ... 0 min, 1.690 sec gradient ... 0 min, 0.139 sec * total energy : -110.1193184 Eh change -0.3533845E-01 Eh gradient norm : 0.0112157 Eh/α predicted -0.2088299E-02 ( -94.09%) displ. norm : 0.6206197 α lambda -0.2490425E-02 maximum displ.: 0.2039816 α in ANC's #61, #42, #16, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.6739812 -0.109674E+03 0.218E+00 0.01 0.0 T 2 -67.3059311 0.423681E+02 0.141E+01 0.07 1.0 T 3 -96.8377247 -0.295318E+02 0.107E+01 0.11 1.0 T 4 -100.6835356 -0.384581E+01 0.753E+00 0.03 1.0 T 5 -101.3677538 -0.684218E+00 0.872E+00 0.05 1.0 T 6 -103.1293543 -0.176160E+01 0.788E+00 0.07 1.0 T 7 -101.5955621 0.153379E+01 0.700E+00 0.03 1.0 T 8 -105.0320312 -0.343647E+01 0.632E+00 0.05 1.0 T 9 -103.3139197 0.171811E+01 0.753E+00 0.03 1.0 T 10 -106.9100023 -0.359608E+01 0.520E+00 0.01 1.0 T 11 -104.6986603 0.221134E+01 0.682E+00 0.02 1.0 T 12 -108.7018308 -0.400317E+01 0.411E+00 0.00 1.0 T 13 -108.4485842 0.253247E+00 0.342E+00 0.02 1.0 T 14 -109.6642339 -0.121565E+01 0.191E+00 0.01 1.0 T 15 -109.3247077 0.339526E+00 0.257E+00 0.02 1.0 T 16 -109.8568699 -0.532162E+00 0.189E+00 0.00 1.0 T 17 -109.6068269 0.250043E+00 0.216E+00 0.01 1.0 T 18 -109.6648101 -0.579832E-01 0.205E+00 0.00 1.0 T 19 -109.1622221 0.502588E+00 0.281E+00 0.00 1.0 T 20 -109.7768995 -0.614677E+00 0.182E+00 0.00 1.0 T 21 -109.7424678 0.344317E-01 0.179E+00 0.01 1.0 T 22 -109.7608034 -0.183357E-01 0.180E+00 0.00 1.0 T 23 -109.7173584 0.434450E-01 0.187E+00 0.00 1.0 T 24 -109.7389532 -0.215948E-01 0.182E+00 0.00 1.0 T 25 -109.7220607 0.168925E-01 0.178E+00 0.01 1.0 T 26 -110.0141607 -0.292100E+00 0.114E+00 0.00 1.0 T 27 -109.8021481 0.212013E+00 0.163E+00 0.01 1.0 T 28 -109.7917024 0.104457E-01 0.164E+00 0.01 1.0 T 29 -109.9594460 -0.167744E+00 0.122E+00 0.00 1.0 T 30 -109.8655112 0.939348E-01 0.157E+00 0.00 1.0 T 31 -109.9371542 -0.716430E-01 0.137E+00 0.00 1.0 T 32 -109.9618239 -0.246697E-01 0.126E+00 0.00 1.0 T 33 -110.0898251 -0.128001E+00 0.802E-01 0.00 1.0 T 34 -110.1314350 -0.416099E-01 0.561E-01 0.00 1.0 T 35 -110.1395908 -0.815582E-02 0.468E-01 0.00 1.0 T 36 -110.1442451 -0.465424E-02 0.400E-01 0.00 1.0 T 37 -110.1565625 -0.123174E-01 0.275E-01 0.00 1.0 T 38 -110.1552183 0.134412E-02 0.291E-01 0.01 1.0 T 39 -110.1514968 0.372154E-02 0.329E-01 0.01 1.0 T 40 -110.1629072 -0.114104E-01 0.120E-01 0.01 1.0 T 41 -110.1633968 -0.489580E-03 0.985E-02 0.00 1.0 T 42 -110.1641552 -0.758409E-03 0.707E-02 0.01 1.0 T 43 -110.1632447 0.910549E-03 0.109E-01 0.01 1.0 T 44 -110.1635280 -0.283341E-03 0.919E-02 0.01 1.0 T 45 -110.1643068 -0.778770E-03 0.416E-02 0.00 1.0 T 46 -110.1643616 -0.548650E-04 0.387E-02 0.01 1.0 T 47 -110.1626256 0.173606E-02 0.112E-01 0.01 1.0 T 48 -110.1641367 -0.151115E-02 0.546E-02 0.01 1.0 T 49 -110.1641305 0.627437E-05 0.575E-02 0.01 1.0 T 50 -110.1645051 -0.374585E-03 0.212E-02 0.01 1.0 T 51 -110.1644533 0.517335E-04 0.264E-02 0.00 1.0 T 52 -110.1645047 -0.514143E-04 0.192E-02 0.00 1.0 T 53 -110.1644896 0.151614E-04 0.222E-02 0.01 1.0 T 54 -110.1645329 -0.432827E-04 0.149E-02 0.01 1.0 T 55 -110.1645500 -0.171896E-04 0.828E-03 0.01 1.7 T 56 -110.1645579 -0.789511E-05 0.458E-03 0.01 3.1 T 57 -110.1645542 0.370143E-05 0.642E-03 0.01 2.2 T 58 -110.1645595 -0.529376E-05 0.204E-03 0.01 6.9 T 59 -110.1645593 0.194868E-06 0.222E-03 0.01 6.4 T 60 -110.1645600 -0.681836E-06 0.673E-04 0.01 21.0 T 61 -110.1645598 0.224542E-06 0.140E-03 0.01 10.1 T 62 -110.1645598 -0.457310E-07 0.121E-03 0.01 11.7 T 63 -110.1645600 -0.190553E-06 0.518E-04 0.01 27.3 T SCC iter. ... 0 min, 1.529 sec gradient ... 0 min, 0.140 sec * total energy : -110.1422561 Eh change -0.2293766E-01 Eh gradient norm : 0.0114839 Eh/α predicted -0.1724831E-02 ( -92.48%) displ. norm : 0.5460087 α lambda -0.2573528E-02 maximum displ.: 0.1307904 α in ANC's #16, #26, #61, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.8032550 -0.109803E+03 0.194E+00 0.01 0.0 T 2 -74.0835360 0.357197E+02 0.130E+01 0.04 1.0 T 3 -97.4149268 -0.233314E+02 0.101E+01 0.04 1.0 T 4 -100.4808573 -0.306593E+01 0.920E+00 0.04 1.0 T 5 -94.6763144 0.580454E+01 0.845E+00 0.18 1.0 T 6 -104.7712893 -0.100950E+02 0.700E+00 0.02 1.0 T 7 -106.1060202 -0.133473E+01 0.643E+00 0.00 1.0 T 8 -104.7807293 0.132529E+01 0.632E+00 0.01 1.0 T 9 -107.4229308 -0.264220E+01 0.468E+00 0.02 1.0 T 10 -106.3984972 0.102443E+01 0.560E+00 0.02 1.0 T 11 -107.3717819 -0.973285E+00 0.425E+00 0.02 1.0 T 12 -108.8958570 -0.152408E+01 0.358E+00 0.00 1.0 T 13 -108.8152054 0.806516E-01 0.296E+00 0.02 1.0 T 14 -109.7926773 -0.977472E+00 0.187E+00 0.01 1.0 T 15 -109.8578592 -0.651820E-01 0.180E+00 0.01 1.0 T 16 -109.7345423 0.123317E+00 0.189E+00 0.00 1.0 T 17 -108.3026178 0.143192E+01 0.366E+00 0.03 1.0 T 18 -109.6485536 -0.134594E+01 0.206E+00 0.00 1.0 T 19 -109.5028981 0.145655E+00 0.225E+00 0.00 1.0 T 20 -109.5477266 -0.448285E-01 0.218E+00 0.00 1.0 T 21 -109.6906489 -0.142922E+00 0.190E+00 0.00 1.0 T 22 -109.9761685 -0.285520E+00 0.122E+00 0.00 1.0 T 23 -109.9998721 -0.237036E-01 0.115E+00 0.00 1.0 T 24 -110.0238574 -0.239853E-01 0.102E+00 0.00 1.0 T 25 -110.1732419 -0.149384E+00 0.392E-01 0.01 1.0 T 26 -110.1748266 -0.158474E-02 0.319E-01 0.01 1.0 T 27 -110.1395067 0.353200E-01 0.562E-01 0.01 1.0 T 28 -110.0340075 0.105499E+00 0.913E-01 0.00 1.0 T 29 -110.1089777 -0.749702E-01 0.655E-01 0.00 1.0 T 30 -110.1348821 -0.259044E-01 0.601E-01 0.00 1.0 T 31 -110.1354337 -0.551592E-03 0.582E-01 0.00 1.0 T 32 -110.1261939 0.923980E-02 0.617E-01 0.00 1.0 T 33 -110.0820084 0.441855E-01 0.810E-01 0.00 1.0 T 34 -110.1706723 -0.886639E-01 0.309E-01 0.00 1.0 T 35 -110.1802996 -0.962732E-02 0.176E-01 0.01 1.0 T 36 -110.1755770 0.472259E-02 0.256E-01 0.01 1.0 T 37 -110.1754462 0.130806E-03 0.266E-01 0.01 1.0 T 38 -110.1731650 0.228125E-02 0.263E-01 0.01 1.0 T 39 -110.1794845 -0.631954E-02 0.166E-01 0.01 1.0 T 40 -110.1812975 -0.181296E-02 0.121E-01 0.01 1.0 T 41 -110.1822048 -0.907310E-03 0.113E-01 0.00 1.0 T 42 -110.1829456 -0.740819E-03 0.789E-02 0.00 1.0 T 43 -110.1827595 0.186065E-03 0.648E-02 0.00 1.0 T 44 -110.1826510 0.108506E-03 0.693E-02 0.00 1.0 T 45 -110.1833684 -0.717405E-03 0.248E-02 0.00 1.0 T 46 -110.1834005 -0.320060E-04 0.196E-02 0.00 1.0 T 47 -110.1833708 0.296775E-04 0.230E-02 0.00 1.0 T 48 -110.1834235 -0.527071E-04 0.121E-02 0.00 1.2 T 49 -110.1834059 0.175765E-04 0.165E-02 0.00 1.0 T 50 -110.1834271 -0.211657E-04 0.107E-02 0.00 1.3 T 51 -110.1834430 -0.159455E-04 0.227E-03 0.00 6.2 T 52 -110.1834417 0.129857E-05 0.378E-03 0.00 3.7 T 53 -110.1834427 -0.980214E-06 0.271E-03 0.00 5.2 T 54 -110.1834391 0.361645E-05 0.538E-03 0.00 2.6 T 55 -110.1834431 -0.404315E-05 0.198E-03 0.00 7.1 T 56 -110.1834435 -0.413041E-06 0.712E-04 0.00 19.9 T 57 -110.1834434 0.159287E-06 0.131E-03 0.00 10.8 T 58 -110.1834436 -0.188312E-06 0.487E-04 0.00 29.0 T SCC iter. ... 0 min, 1.428 sec gradient ... 0 min, 0.141 sec * total energy : -110.1608128 Eh change -0.1855677E-01 Eh gradient norm : 0.0090543 Eh/α predicted -0.1670382E-02 ( -91.00%) displ. norm : 0.5510481 α lambda -0.2955165E-02 maximum displ.: 0.1299606 α in ANC's #94, #33, #16, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.0809824 -0.110081E+03 0.127E+00 0.02 0.0 T 2 -99.7799272 0.103011E+02 0.954E+00 0.06 1.0 T 3 -103.7313537 -0.395143E+01 0.722E+00 0.13 1.0 T 4 -103.4358789 0.295475E+00 0.680E+00 0.05 1.0 T 5 -105.1554043 -0.171953E+01 0.657E+00 0.00 1.0 T 6 -104.7836723 0.371732E+00 0.619E+00 0.07 1.0 T 7 -106.3928918 -0.160922E+01 0.570E+00 0.05 1.0 T 8 -107.7828537 -0.138996E+01 0.455E+00 0.00 1.0 T 9 -107.1900865 0.592767E+00 0.468E+00 0.03 1.0 T 10 -108.0452021 -0.855116E+00 0.341E+00 0.00 1.0 T 11 -108.8831323 -0.837930E+00 0.288E+00 0.01 1.0 T 12 -109.3078014 -0.424669E+00 0.258E+00 0.00 1.0 T 13 -106.4421714 0.286563E+01 0.545E+00 0.02 1.0 T 14 -109.4183566 -0.297619E+01 0.230E+00 0.00 1.0 T 15 -109.8277970 -0.409440E+00 0.183E+00 0.00 1.0 T 16 -109.9269678 -0.991708E-01 0.165E+00 0.00 1.0 T 17 -109.8076843 0.119283E+00 0.185E+00 0.01 1.0 T 18 -109.8146948 -0.701052E-02 0.168E+00 0.00 1.0 T 19 -109.5821522 0.232543E+00 0.203E+00 0.00 1.0 T 20 -109.8935603 -0.311408E+00 0.144E+00 0.01 1.0 T 21 -110.0824356 -0.188875E+00 0.100E+00 0.01 1.0 T 22 -110.0137792 0.686564E-01 0.121E+00 0.00 1.0 T 23 -109.9922404 0.215388E-01 0.131E+00 0.00 1.0 T 24 -110.0973017 -0.105061E+00 0.101E+00 0.00 1.0 T 25 -110.1004707 -0.316896E-02 0.100E+00 0.00 1.0 T 26 -110.0998532 0.617437E-03 0.100E+00 0.00 1.0 T 27 -110.0920134 0.783979E-02 0.102E+00 0.00 1.0 T 28 -110.1483873 -0.563738E-01 0.737E-01 0.00 1.0 T 29 -110.0858255 0.625618E-01 0.963E-01 0.00 1.0 T 30 -110.1693412 -0.835157E-01 0.566E-01 0.00 1.0 T 31 -110.1743736 -0.503242E-02 0.510E-01 0.01 1.0 T 32 -110.0963274 0.780463E-01 0.858E-01 0.00 1.0 T 33 -110.1228161 -0.264887E-01 0.744E-01 0.00 1.0 T 34 -110.1050275 0.177886E-01 0.806E-01 0.00 1.0 T 35 -110.1181304 -0.131029E-01 0.746E-01 0.00 1.0 T 36 -110.1085059 0.962448E-02 0.789E-01 0.00 1.0 T 37 -110.1489408 -0.404349E-01 0.594E-01 0.00 1.0 T 38 -110.1857105 -0.367697E-01 0.357E-01 0.01 1.0 T 39 -110.1965697 -0.108592E-01 0.271E-01 0.01 1.0 T 40 -110.1973662 -0.796465E-03 0.243E-01 0.01 1.0 T 41 -110.2013437 -0.397756E-02 0.157E-01 0.01 1.0 T 42 -110.2017321 -0.388343E-03 0.148E-01 0.01 1.0 T 43 -110.2045434 -0.281136E-02 0.478E-02 0.01 1.0 T 44 -110.2046867 -0.143245E-03 0.262E-02 0.01 1.0 T 45 -110.2045782 0.108487E-03 0.398E-02 0.01 1.0 T 46 -110.2037413 0.836856E-03 0.878E-02 0.01 1.0 T 47 -110.2038547 -0.113396E-03 0.878E-02 0.01 1.0 T 48 -110.2042278 -0.373042E-03 0.629E-02 0.01 1.0 T 49 -110.2046848 -0.457013E-03 0.261E-02 0.01 1.0 T 50 -110.2047240 -0.392215E-04 0.216E-02 0.01 1.0 T 51 -110.2047717 -0.476942E-04 0.104E-02 0.01 1.4 T 52 -110.2047730 -0.125149E-05 0.881E-03 0.01 1.6 T 53 -110.2047800 -0.705142E-05 0.441E-03 0.01 3.2 T 54 -110.2047826 -0.259215E-05 0.202E-03 0.01 7.0 T 55 -110.2047823 0.259786E-06 0.271E-03 0.01 5.2 T 56 -110.2047814 0.902224E-06 0.347E-03 0.01 4.1 T 57 -110.2047815 -0.828080E-07 0.347E-03 0.01 4.1 T 58 -110.2047829 -0.135108E-05 0.177E-03 0.01 8.0 T 59 -110.2047832 -0.339897E-06 0.707E-04 0.01 20.0 T 60 -110.2047832 -0.131742E-07 0.560E-04 0.01 25.3 T SCC iter. ... 0 min, 1.451 sec gradient ... 0 min, 0.145 sec * total energy : -110.1823976 Eh change -0.2158477E-01 Eh gradient norm : 0.0096196 Eh/α predicted -0.1926265E-02 ( -91.08%) displ. norm : 0.5524925 α lambda -0.1956200E-02 maximum displ.: 0.1232087 α in ANC's #13, #10, #16, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.0506466 -0.110051E+03 0.130E+00 0.00 0.0 T 2 -91.7954962 0.182552E+02 0.927E+00 0.00 1.0 T 3 -90.9974650 0.798031E+00 0.983E+00 0.06 1.0 T 4 -105.3089658 -0.143115E+02 0.656E+00 0.09 1.0 T 5 -107.4676902 -0.215872E+01 0.486E+00 0.01 1.0 T 6 -104.3019167 0.316577E+01 0.719E+00 0.01 1.0 T 7 -105.7579692 -0.145605E+01 0.648E+00 0.01 1.0 T 8 -105.8527972 -0.948280E-01 0.562E+00 0.04 1.0 T 9 -107.3194659 -0.146667E+01 0.464E+00 0.02 1.0 T 10 -108.2160139 -0.896548E+00 0.331E+00 0.01 1.0 T 11 -106.3819134 0.183410E+01 0.555E+00 0.05 1.0 T 12 -107.7280784 -0.134616E+01 0.382E+00 0.03 1.0 T 13 -108.1081526 -0.380074E+00 0.353E+00 0.03 1.0 T 14 -107.6097596 0.498393E+00 0.410E+00 0.01 1.0 T 15 -108.9188350 -0.130908E+01 0.289E+00 0.02 1.0 T 16 -109.0147518 -0.959169E-01 0.270E+00 0.02 1.0 T 17 -109.7594512 -0.744699E+00 0.171E+00 0.01 1.0 T 18 -110.1193294 -0.359878E+00 0.947E-01 0.01 1.0 T 19 -110.0162953 0.103034E+00 0.119E+00 0.02 1.0 T 20 -110.1013967 -0.851014E-01 0.937E-01 0.02 1.0 T 21 -110.0195403 0.818564E-01 0.115E+00 0.02 1.0 T 22 -109.6099090 0.409631E+00 0.190E+00 0.02 1.0 T 23 -110.1094554 -0.499546E+00 0.963E-01 0.02 1.0 T 24 -110.1770596 -0.676042E-01 0.710E-01 0.01 1.0 T 25 -110.1829049 -0.584528E-02 0.606E-01 0.01 1.0 T 26 -110.1607589 0.221460E-01 0.752E-01 0.02 1.0 T 27 -110.1624469 -0.168807E-02 0.723E-01 0.02 1.0 T 28 -110.1898170 -0.273701E-01 0.543E-01 0.02 1.0 T 29 -110.2077361 -0.179191E-01 0.414E-01 0.02 1.0 T 30 -110.1909012 0.168349E-01 0.510E-01 0.02 1.0 T 31 -110.2265747 -0.356734E-01 0.174E-01 0.01 1.0 T 32 -110.2233860 0.318863E-02 0.255E-01 0.01 1.0 T 33 -110.2247275 -0.134150E-02 0.220E-01 0.01 1.0 T 34 -110.2211741 0.355341E-02 0.247E-01 0.01 1.0 T 35 -110.2251870 -0.401293E-02 0.209E-01 0.01 1.0 T 36 -110.2290662 -0.387913E-02 0.674E-02 0.01 1.0 T 37 -110.2247492 0.431696E-02 0.174E-01 0.01 1.0 T 38 -110.2272327 -0.248346E-02 0.129E-01 0.01 1.0 T 39 -110.2287150 -0.148233E-02 0.867E-02 0.01 1.0 T 40 -110.2289274 -0.212359E-03 0.618E-02 0.01 1.0 T 41 -110.2288807 0.466466E-04 0.713E-02 0.01 1.0 T 42 -110.2293560 -0.475258E-03 0.419E-02 0.01 1.0 T 43 -110.2294169 -0.608937E-04 0.297E-02 0.01 1.0 T 44 -110.2294235 -0.661644E-05 0.251E-02 0.01 1.0 T 45 -110.2293835 0.400069E-04 0.291E-02 0.01 1.0 T 46 -110.2294389 -0.553974E-04 0.229E-02 0.01 1.0 T 47 -110.2294951 -0.562615E-04 0.133E-02 0.01 1.1 T 48 -110.2295133 -0.181309E-04 0.758E-03 0.01 1.9 T 49 -110.2295131 0.137974E-06 0.830E-03 0.01 1.7 T 50 -110.2295179 -0.475534E-05 0.449E-03 0.01 3.2 T 51 -110.2295165 0.137271E-05 0.473E-03 0.01 3.0 T 52 -110.2295176 -0.113312E-05 0.369E-03 0.01 3.8 T 53 -110.2295146 0.304583E-05 0.581E-03 0.01 2.4 T 54 -110.2295186 -0.398032E-05 0.281E-03 0.01 5.0 T 55 -110.2295196 -0.995946E-06 0.104E-03 0.01 13.6 T 56 -110.2295194 0.139513E-06 0.139E-03 0.01 10.1 T 57 -110.2295194 0.588747E-07 0.149E-03 0.01 9.5 T 58 -110.2295197 -0.315662E-06 0.442E-04 0.01 32.0 T 59 -110.2295197 -0.142626E-07 0.280E-04 0.01 50.6 T SCC iter. ... 0 min, 1.661 sec gradient ... 0 min, 0.162 sec * total energy : -110.2074973 Eh change -0.2509970E-01 Eh gradient norm : 0.0127040 Eh/α predicted -0.1276663E-02 ( -94.91%) displ. norm : 0.8712193 α lambda -0.4296565E-02 maximum displ.: 0.1910432 α in ANC's #94, #10, #33, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.3771524 -0.109377E+03 0.266E+00 0.00 0.0 T 2 -48.5401671 0.608370E+02 0.164E+01 0.05 1.0 T 3 -95.1573616 -0.466172E+02 0.947E+00 0.07 1.0 T 4 -78.2295013 0.169279E+02 0.115E+01 0.06 1.0 T 5 -97.3862403 -0.191567E+02 0.952E+00 0.05 1.0 T 6 -105.4952195 -0.810898E+01 0.604E+00 0.06 1.0 T 7 -106.8641371 -0.136892E+01 0.554E+00 0.05 1.0 T 8 -106.5316388 0.332498E+00 0.524E+00 0.03 1.0 T 9 -107.0235729 -0.491934E+00 0.504E+00 0.02 1.0 T 10 -108.0382969 -0.101472E+01 0.386E+00 0.02 1.0 T 11 -107.5865230 0.451774E+00 0.406E+00 0.01 1.0 T 12 -107.9009250 -0.314402E+00 0.386E+00 0.03 1.0 T 13 -108.8287596 -0.927835E+00 0.317E+00 0.04 1.0 T 14 -107.8739245 0.954835E+00 0.397E+00 0.03 1.0 T 15 -107.7997392 0.741853E-01 0.385E+00 0.02 1.0 T 16 -105.3996269 0.240011E+01 0.627E+00 0.02 1.0 T 17 -107.2940569 -0.189443E+01 0.510E+00 0.01 1.0 T 18 -104.4943853 0.279967E+01 0.707E+00 0.02 1.0 T 19 -104.5735761 -0.791908E-01 0.714E+00 0.01 1.0 T 20 -104.2589563 0.314620E+00 0.724E+00 0.01 1.0 T 21 -104.1021788 0.156777E+00 0.730E+00 0.01 1.0 T 22 -104.5779405 -0.475762E+00 0.701E+00 0.01 1.0 T 23 -104.4689324 0.109008E+00 0.713E+00 0.01 1.0 T 24 -105.6772359 -0.120830E+01 0.625E+00 0.02 1.0 T 25 -105.7356154 -0.583795E-01 0.622E+00 0.03 1.0 T 26 -105.7967308 -0.611154E-01 0.609E+00 0.01 1.0 T 27 -105.7984141 -0.168326E-02 0.601E+00 0.02 1.0 T 28 -108.2391451 -0.244073E+01 0.348E+00 0.04 1.0 T 29 -108.2843554 -0.452104E-01 0.339E+00 0.03 1.0 T 30 -108.5606021 -0.276247E+00 0.308E+00 0.02 1.0 T 31 -110.1186632 -0.155806E+01 0.116E+00 0.00 1.0 T 32 -110.1824542 -0.637910E-01 0.920E-01 0.01 1.0 T 33 -109.9748797 0.207574E+00 0.141E+00 0.02 1.0 T 34 -109.7627718 0.212108E+00 0.174E+00 0.02 1.0 T 35 -108.5907624 0.117201E+01 0.304E+00 0.02 1.0 T 36 -109.6878595 -0.109710E+01 0.189E+00 0.02 1.0 T 37 -107.0250122 0.266285E+01 0.500E+00 0.02 1.0 T 38 -109.3057209 -0.228071E+01 0.234E+00 0.02 1.0 T 39 -108.4198698 0.885851E+00 0.318E+00 0.02 1.0 T 40 -108.4406361 -0.207663E-01 0.315E+00 0.02 1.0 T 41 -108.5298743 -0.892382E-01 0.308E+00 0.02 1.0 T 42 -110.2377874 -0.170791E+01 0.604E-01 0.01 1.0 T 43 -105.9999215 0.423787E+01 0.590E+00 0.02 1.0 T 44 -108.3622338 -0.236231E+01 0.323E+00 0.02 1.0 T 45 -108.4441523 -0.819185E-01 0.316E+00 0.02 1.0 T 46 -108.4489278 -0.477544E-02 0.315E+00 0.02 1.0 T 47 -108.7194628 -0.270535E+00 0.290E+00 0.02 1.0 T 48 -110.2711417 -0.155168E+01 0.381E-01 0.00 1.0 T 49 -110.2040085 0.671331E-01 0.748E-01 0.00 1.0 T 50 -110.2687941 -0.647855E-01 0.370E-01 0.00 1.0 T 51 -109.6597611 0.609033E+00 0.205E+00 0.01 1.0 T 52 -110.0935178 -0.433757E+00 0.105E+00 0.02 1.0 T 53 -109.8633372 0.230181E+00 0.166E+00 0.01 1.0 T 54 -109.3441796 0.519158E+00 0.253E+00 0.00 1.0 T 55 -110.1755975 -0.831418E+00 0.788E-01 0.02 1.0 T 56 -108.3291242 0.184647E+01 0.375E+00 0.02 1.0 T 57 -109.1937051 -0.864581E+00 0.244E+00 0.02 1.0 T 58 -107.3934313 0.180027E+01 0.468E+00 0.03 1.0 T 59 -108.6825641 -0.128913E+01 0.293E+00 0.02 1.0 T 60 -109.8450675 -0.116250E+01 0.169E+00 0.01 1.0 T 61 -110.0989916 -0.253924E+00 0.101E+00 0.02 1.0 T 62 -110.2050074 -0.106016E+00 0.672E-01 0.00 1.0 T 63 -109.5386448 0.666363E+00 0.223E+00 0.01 1.0 T 64 -110.1666756 -0.628031E+00 0.807E-01 0.02 1.0 T 65 -110.2653773 -0.987017E-01 0.257E-01 0.01 1.0 T 66 -110.0669143 0.198463E+00 0.116E+00 0.00 1.0 T 67 -110.0256014 0.413129E-01 0.120E+00 0.02 1.0 T 68 -109.9954331 0.301683E-01 0.135E+00 0.00 1.0 T 69 -110.0417944 -0.463612E-01 0.123E+00 0.00 1.0 T 70 -110.0338269 0.796746E-02 0.118E+00 0.02 1.0 T 71 -110.0426360 -0.880911E-02 0.123E+00 0.00 1.0 T 72 -110.2735478 -0.230912E+00 0.104E-01 0.01 1.0 T 73 -110.0472438 0.226304E+00 0.115E+00 0.02 1.0 T 74 -109.7189997 0.328244E+00 0.192E+00 0.01 1.0 T 75 -110.1205500 -0.401550E+00 0.948E-01 0.02 1.0 T 76 -110.1942559 -0.737058E-01 0.712E-01 0.00 1.0 T 77 -110.1969383 -0.268241E-02 0.677E-01 0.02 1.0 T 78 -110.1614779 0.354604E-01 0.844E-01 0.00 1.0 T 79 -110.2640406 -0.102563E+00 0.249E-01 0.01 1.0 T 80 -110.2583623 0.567828E-02 0.315E-01 0.00 1.0 T 81 -110.2740105 -0.156482E-01 0.419E-02 0.01 1.0 T 82 -110.2736945 0.316010E-03 0.595E-02 0.01 1.0 T 83 -110.2740428 -0.348332E-03 0.329E-02 0.01 1.0 T 84 -110.2648708 0.917200E-02 0.239E-01 0.01 1.0 T 85 -110.2720239 -0.715306E-02 0.113E-01 0.01 1.0 T 86 -110.2708210 0.120292E-02 0.142E-01 0.01 1.0 T 87 -110.2740379 -0.321690E-02 0.182E-02 0.01 1.0 T 88 -110.2740325 0.540540E-05 0.169E-02 0.01 1.0 T 89 -110.2729851 0.104737E-02 0.815E-02 0.01 1.0 T 90 -110.2740024 -0.101728E-02 0.197E-02 0.01 1.0 T 91 -110.2736041 0.398273E-03 0.528E-02 0.01 1.0 T 92 -110.2739370 -0.332920E-03 0.273E-02 0.01 1.0 T 93 -110.2739123 0.246845E-04 0.299E-02 0.01 1.0 T 94 -110.2739664 -0.540296E-04 0.236E-02 0.01 1.0 T 95 -110.2740233 -0.569053E-04 0.146E-02 0.01 1.0 T 96 -110.2740234 -0.111720E-06 0.145E-02 0.01 1.0 T 97 -110.2740545 -0.310730E-04 0.463E-03 0.01 3.1 T 98 -110.2740536 0.835700E-06 0.513E-03 0.01 2.8 T 99 -110.2740563 -0.270109E-05 0.316E-03 0.01 4.5 T 100 -110.2740577 -0.137724E-05 0.125E-03 0.01 11.3 T 101 -110.2740558 0.186793E-05 0.359E-03 0.01 3.9 T 102 -110.2740578 -0.201283E-05 0.833E-04 0.01 17.0 T 103 -110.2740579 -0.204735E-07 0.747E-04 0.01 18.9 T 104 -110.2740579 0.952788E-08 0.783E-04 0.01 18.1 T SCC iter. ... 0 min, 3.522 sec gradient ... 0 min, 0.141 sec * total energy : -110.2530283 Eh change -0.4553098E-01 Eh gradient norm : 0.0149047 Eh/α predicted -0.3778882E-02 ( -91.70%) displ. norm : 0.7257832 α lambda -0.2795135E-02 maximum displ.: 0.1829175 α in ANC's #16, #10, #94, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.0786418 -0.110079E+03 0.147E+00 0.01 0.0 T 2 -70.1072529 0.399714E+02 0.120E+01 0.03 1.0 T 3 -100.8190067 -0.307118E+02 0.763E+00 0.03 1.0 T 4 -104.5346422 -0.371564E+01 0.761E+00 0.12 1.0 T 5 -103.3574927 0.117715E+01 0.750E+00 0.02 1.0 T 6 -104.9876480 -0.163016E+01 0.550E+00 0.04 1.0 T 7 -103.7589277 0.122872E+01 0.778E+00 0.06 1.0 T 8 -107.0957094 -0.333678E+01 0.453E+00 0.02 1.0 T 9 -106.6638366 0.431873E+00 0.538E+00 0.04 1.0 T 10 -107.5635723 -0.899736E+00 0.435E+00 0.05 1.0 T 11 -108.5404171 -0.976845E+00 0.372E+00 0.05 1.0 T 12 -108.3492912 0.191126E+00 0.407E+00 0.02 1.0 T 13 -109.3191349 -0.969844E+00 0.279E+00 0.03 1.0 T 14 -109.2094826 0.109652E+00 0.271E+00 0.01 1.0 T 15 -108.5132180 0.696265E+00 0.382E+00 0.00 1.0 T 16 -109.3554157 -0.842198E+00 0.290E+00 0.00 1.0 T 17 -109.3111564 0.442593E-01 0.293E+00 0.00 1.0 T 18 -109.4132357 -0.102079E+00 0.270E+00 0.00 1.0 T 19 -109.2978803 0.115355E+00 0.262E+00 0.03 1.0 T 20 -108.8905927 0.407288E+00 0.306E+00 0.02 1.0 T 21 -109.5541813 -0.663589E+00 0.243E+00 0.02 1.0 T 22 -109.8949903 -0.340809E+00 0.185E+00 0.00 1.0 T 23 -109.4844038 0.410586E+00 0.248E+00 0.00 1.0 T 24 -109.6859139 -0.201510E+00 0.219E+00 0.00 1.0 T 25 -109.7816957 -0.957817E-01 0.201E+00 0.00 1.0 T 26 -110.1494827 -0.367787E+00 0.105E+00 0.00 1.0 T 27 -110.2879476 -0.138465E+00 0.535E-01 0.01 1.0 T 28 -110.2303460 0.576016E-01 0.808E-01 0.00 1.0 T 29 -110.1382273 0.921186E-01 0.108E+00 0.00 1.0 T 30 -110.2033592 -0.651318E-01 0.856E-01 0.00 1.0 T 31 -110.2436857 -0.403265E-01 0.674E-01 0.00 1.0 T 32 -110.2794109 -0.357252E-01 0.517E-01 0.01 1.0 T 33 -110.2997121 -0.203012E-01 0.277E-01 0.01 1.0 T 34 -110.3057112 -0.599907E-02 0.155E-01 0.02 1.0 T 35 -110.3057023 0.890388E-05 0.146E-01 0.02 1.0 T 36 -110.3065105 -0.808214E-03 0.932E-02 0.02 1.0 T 37 -110.2951194 0.113911E-01 0.283E-01 0.01 1.0 T 38 -110.2863411 0.877833E-02 0.368E-01 0.01 1.0 T 39 -110.2967485 -0.104074E-01 0.259E-01 0.01 1.0 T 40 -110.3034958 -0.674730E-02 0.159E-01 0.01 1.0 T 41 -110.3063377 -0.284196E-02 0.105E-01 0.02 1.0 T 42 -110.3053072 0.103056E-02 0.113E-01 0.02 1.0 T 43 -110.3046895 0.617670E-03 0.129E-01 0.02 1.0 T 44 -110.3069571 -0.226761E-02 0.429E-02 0.02 1.0 T 45 -110.3071133 -0.156166E-03 0.323E-02 0.02 1.0 T 46 -110.3071442 -0.308891E-04 0.242E-02 0.02 1.0 T 47 -110.3072071 -0.629771E-04 0.150E-02 0.02 1.0 T 48 -110.3071788 0.283671E-04 0.196E-02 0.02 1.0 T 49 -110.3071924 -0.136164E-04 0.154E-02 0.02 1.0 T 50 -110.3072088 -0.164024E-04 0.108E-02 0.02 1.3 T 51 -110.3072226 -0.137775E-04 0.631E-03 0.02 2.2 T 52 -110.3072255 -0.294427E-05 0.247E-03 0.02 5.7 T 53 -110.3072259 -0.371544E-06 0.208E-03 0.02 6.8 T 54 -110.3072260 -0.805637E-07 0.168E-03 0.02 8.4 T 55 -110.3072262 -0.204253E-06 0.845E-04 0.02 16.7 T 56 -110.3072262 -0.655527E-07 0.588E-04 0.02 24.0 T SCC iter. ... 0 min, 1.615 sec gradient ... 0 min, 0.157 sec * total energy : -110.2865421 Eh change -0.3351382E-01 Eh gradient norm : 0.0132501 Eh/α predicted -0.2133748E-02 ( -93.63%) displ. norm : 0.8297544 α lambda -0.5388753E-02 maximum displ.: 0.2179135 α in ANC's #59, #20, #100, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.0247055 -0.109025E+03 0.290E+00 0.04 0.0 T 2 -62.9484514 0.460763E+02 0.149E+01 0.06 1.0 T 3 -74.7269060 -0.117785E+02 0.131E+01 0.14 1.0 T 4 -95.9189352 -0.211920E+02 0.101E+01 0.03 1.0 T 5 -103.9834469 -0.806451E+01 0.739E+00 0.05 1.0 T 6 -100.3633749 0.362007E+01 0.937E+00 0.01 1.0 T 7 -104.3560584 -0.399268E+01 0.715E+00 0.02 1.0 T 8 -107.9764531 -0.362039E+01 0.427E+00 0.02 1.0 T 9 -103.6722104 0.430424E+01 0.754E+00 0.01 1.0 T 10 -107.5582536 -0.388604E+01 0.468E+00 0.01 1.0 T 11 -107.5833613 -0.251077E-01 0.425E+00 0.02 1.0 T 12 -107.7947031 -0.211342E+00 0.396E+00 0.01 1.0 T 13 -108.2090984 -0.414395E+00 0.366E+00 0.03 1.0 T 14 -107.6700663 0.539032E+00 0.477E+00 0.01 1.0 T 15 -107.3854277 0.284639E+00 0.399E+00 0.06 1.0 T 16 -108.8483623 -0.146293E+01 0.296E+00 0.03 1.0 T 17 -106.7544470 0.209392E+01 0.532E+00 0.02 1.0 T 18 -110.0161226 -0.326168E+01 0.140E+00 0.01 1.0 T 19 -110.0600016 -0.438790E-01 0.126E+00 0.02 1.0 T 20 -107.0689542 0.299105E+01 0.509E+00 0.04 1.0 T 21 -110.1963595 -0.312741E+01 0.961E-01 0.02 1.0 T 22 -106.3830504 0.381331E+01 0.557E+00 0.03 1.0 T 23 -110.1407068 -0.375766E+01 0.121E+00 0.00 1.0 T 24 -110.2290190 -0.883122E-01 0.112E+00 0.00 1.0 T 25 -110.2158820 0.131370E-01 0.115E+00 0.00 1.0 T 26 -110.2168789 -0.996856E-03 0.114E+00 0.00 1.0 T 27 -110.2117108 0.516805E-02 0.116E+00 0.00 1.0 T 28 -110.1612672 0.504436E-01 0.123E+00 0.00 1.0 T 29 -109.1653471 0.995920E+00 0.264E+00 0.03 1.0 T 30 -109.8566185 -0.691271E+00 0.181E+00 0.00 1.0 T 31 -110.0093249 -0.152706E+00 0.153E+00 0.00 1.0 T 32 -110.2885412 -0.279216E+00 0.589E-01 0.01 1.0 T 33 -110.2595363 0.290049E-01 0.673E-01 0.02 1.0 T 34 -109.5067466 0.752790E+00 0.213E+00 0.02 1.0 T 35 -109.7291576 -0.222411E+00 0.183E+00 0.02 1.0 T 36 -109.9619948 -0.232837E+00 0.144E+00 0.02 1.0 T 37 -110.1529850 -0.190990E+00 0.102E+00 0.02 1.0 T 38 -109.9960201 0.156965E+00 0.139E+00 0.02 1.0 T 39 -110.2754882 -0.279468E+00 0.612E-01 0.02 1.0 T 40 -110.2998693 -0.243811E-01 0.491E-01 0.01 1.0 T 41 -110.2519368 0.479325E-01 0.739E-01 0.00 1.0 T 42 -110.3349825 -0.830457E-01 0.137E-01 0.01 1.0 T 43 -110.3301700 0.481255E-02 0.209E-01 0.02 1.0 T 44 -110.3366515 -0.648149E-02 0.611E-02 0.01 1.0 T 45 -110.2909991 0.456524E-01 0.528E-01 0.02 1.0 T 46 -110.3355073 -0.445082E-01 0.975E-02 0.02 1.0 T 47 -110.3368709 -0.136358E-02 0.356E-02 0.01 1.0 T 48 -110.3342794 0.259149E-02 0.128E-01 0.02 1.0 T 49 -110.3361334 -0.185395E-02 0.722E-02 0.02 1.0 T 50 -110.3369920 -0.858623E-03 0.152E-02 0.02 1.0 T 51 -110.3357186 0.127341E-02 0.895E-02 0.02 1.0 T 52 -110.3369138 -0.119518E-02 0.281E-02 0.02 1.0 T 53 -110.3357093 0.120444E-02 0.897E-02 0.01 1.0 T 54 -110.3366961 -0.986788E-03 0.446E-02 0.01 1.0 T 55 -110.3369918 -0.295725E-03 0.140E-02 0.02 1.0 T 56 -110.3370128 -0.209593E-04 0.737E-03 0.01 1.9 T 57 -110.3370116 0.122214E-05 0.708E-03 0.01 2.0 T 58 -110.3370181 -0.651189E-05 0.267E-03 0.01 5.3 T 59 -110.3369844 0.337241E-04 0.146E-02 0.01 1.0 T 60 -110.3369956 -0.112155E-04 0.119E-02 0.01 1.2 T 61 -110.3370090 -0.134124E-04 0.785E-03 0.01 1.8 T 62 -110.3370178 -0.881390E-05 0.278E-03 0.01 5.1 T 63 -110.3370190 -0.119711E-05 0.733E-04 0.01 19.3 T 64 -110.3370185 0.541727E-06 0.193E-03 0.01 7.3 T 65 -110.3370190 -0.508962E-06 0.824E-04 0.01 17.2 T 66 -110.3370191 -0.902369E-07 0.331E-04 0.01 42.7 T SCC iter. ... 0 min, 1.828 sec gradient ... 0 min, 0.139 sec * total energy : -110.3153004 Eh change -0.2875832E-01 Eh gradient norm : 0.0179044 Eh/α predicted -0.4549446E-02 ( -84.18%) displ. norm : 0.6650803 α lambda -0.4826952E-02 maximum displ.: 0.1703004 α in ANC's #16, #94, #13, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.6963169 -0.109696E+03 0.230E+00 0.00 0.0 T 2 -41.6872221 0.680091E+02 0.147E+01 0.04 1.0 T 3 -95.5440676 -0.538568E+02 0.114E+01 0.16 1.0 T 4 -104.8388598 -0.929479E+01 0.629E+00 0.09 1.0 T 5 -102.4150041 0.242386E+01 0.848E+00 0.04 1.0 T 6 -104.9386794 -0.252368E+01 0.698E+00 0.04 1.0 T 7 -105.4391921 -0.500513E+00 0.598E+00 0.04 1.0 T 8 -104.9412927 0.497899E+00 0.705E+00 0.04 1.0 T 9 -107.9729019 -0.303161E+01 0.402E+00 0.02 1.0 T 10 -105.7913403 0.218156E+01 0.628E+00 0.05 1.0 T 11 -108.0231100 -0.223177E+01 0.397E+00 0.04 1.0 T 12 -109.0797220 -0.105661E+01 0.279E+00 0.03 1.0 T 13 -109.1059071 -0.261851E-01 0.315E+00 0.01 1.0 T 14 -109.6365848 -0.530678E+00 0.238E+00 0.00 1.0 T 15 -109.8860479 -0.249463E+00 0.191E+00 0.01 1.0 T 16 -109.4922549 0.393793E+00 0.239E+00 0.03 1.0 T 17 -110.1341042 -0.641849E+00 0.144E+00 0.01 1.0 T 18 -109.4154188 0.718685E+00 0.255E+00 0.03 1.0 T 19 -109.5327441 -0.117325E+00 0.230E+00 0.02 1.0 T 20 -110.1872471 -0.654503E+00 0.113E+00 0.01 1.0 T 21 -110.3023072 -0.115060E+00 0.848E-01 0.01 1.0 T 22 -108.9851943 0.131711E+01 0.324E+00 0.02 1.0 T 23 -109.4257819 -0.440588E+00 0.267E+00 0.01 1.0 T 24 -109.8735083 -0.447726E+00 0.194E+00 0.00 1.0 T 25 -109.9420806 -0.685723E-01 0.180E+00 0.00 1.0 T 26 -109.2050421 0.737038E+00 0.288E+00 0.02 1.0 T 27 -109.1041770 0.100865E+00 0.299E+00 0.02 1.0 T 28 -110.2391277 -0.113495E+01 0.894E-01 0.02 1.0 T 29 -110.1416792 0.974485E-01 0.117E+00 0.02 1.0 T 30 -110.1369495 0.472966E-02 0.114E+00 0.02 1.0 T 31 -110.3074624 -0.170513E+00 0.587E-01 0.01 1.0 T 32 -110.3204230 -0.129606E-01 0.504E-01 0.01 1.0 T 33 -110.3374809 -0.170580E-01 0.314E-01 0.01 1.0 T 34 -110.3216377 0.158433E-01 0.437E-01 0.00 1.0 T 35 -110.3030040 0.186337E-01 0.567E-01 0.00 1.0 T 36 -110.3157333 -0.127293E-01 0.463E-01 0.00 1.0 T 37 -110.3215667 -0.583341E-02 0.430E-01 0.01 1.0 T 38 -110.3301472 -0.858057E-02 0.345E-01 0.01 1.0 T 39 -110.3404041 -0.102568E-01 0.203E-01 0.01 1.0 T 40 -110.3329173 0.748680E-02 0.292E-01 0.02 1.0 T 41 -110.3361884 -0.327117E-02 0.256E-01 0.01 1.0 T 42 -110.3439090 -0.772057E-02 0.138E-01 0.01 1.0 T 43 -110.3455216 -0.161258E-02 0.116E-01 0.01 1.0 T 44 -110.3459489 -0.427279E-03 0.868E-02 0.01 1.0 T 45 -110.3464449 -0.496054E-03 0.536E-02 0.01 1.0 T 46 -110.3461916 0.253324E-03 0.654E-02 0.01 1.0 T 47 -110.3457149 0.476707E-03 0.842E-02 0.01 1.0 T 48 -110.3467021 -0.987187E-03 0.265E-02 0.01 1.0 T 49 -110.3467249 -0.228082E-04 0.222E-02 0.01 1.0 T 50 -110.3467643 -0.394216E-04 0.151E-02 0.01 1.0 T 51 -110.3467502 0.141407E-04 0.170E-02 0.01 1.0 T 52 -110.3467951 -0.448915E-04 0.142E-03 0.01 10.0 T 53 -110.3467817 0.133852E-04 0.926E-03 0.01 1.5 T 54 -110.3467931 -0.114591E-04 0.394E-03 0.01 3.6 T 55 -110.3467942 -0.105685E-05 0.280E-03 0.01 5.1 T 56 -110.3467948 -0.659359E-06 0.159E-03 0.01 8.9 T 57 -110.3467948 0.295853E-07 0.162E-03 0.01 8.8 T 58 -110.3467949 -0.136587E-06 0.126E-03 0.01 11.2 T 59 -110.3467952 -0.250228E-06 0.314E-04 0.01 45.1 T 60 -110.3467952 0.430547E-07 0.622E-04 0.01 22.8 T SCC iter. ... 0 min, 1.471 sec gradient ... 0 min, 0.140 sec * total energy : -110.3239396 Eh change -0.8639140E-02 Eh gradient norm : 0.0137744 Eh/α predicted -0.3481035E-02 ( -59.71%) displ. norm : 0.6509189 α lambda -0.5048473E-02 maximum displ.: 0.1963940 α in ANC's #101, #94, #1, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.7633209 -0.109763E+03 0.189E+00 0.00 0.0 T 2 -17.8192522 0.919441E+02 0.163E+01 0.04 1.0 T 3 -101.9998956 -0.841806E+02 0.921E+00 0.10 1.0 T 4 -102.0062007 -0.630509E-02 0.802E+00 0.03 1.0 T 5 -106.0884355 -0.408223E+01 0.520E+00 0.02 1.0 T 6 -105.2310108 0.857425E+00 0.694E+00 0.01 1.0 T 7 -106.1148118 -0.883801E+00 0.504E+00 0.03 1.0 T 8 -107.7725083 -0.165770E+01 0.426E+00 0.06 1.0 T 9 -108.5276862 -0.755178E+00 0.356E+00 0.04 1.0 T 10 -109.2714344 -0.743748E+00 0.303E+00 0.00 1.0 T 11 -107.6735766 0.159786E+01 0.417E+00 0.03 1.0 T 12 -109.1975809 -0.152400E+01 0.306E+00 0.00 1.0 T 13 -108.1873985 0.101018E+01 0.372E+00 0.02 1.0 T 14 -109.1470742 -0.959676E+00 0.266E+00 0.02 1.0 T 15 -109.0613492 0.857250E-01 0.331E+00 0.00 1.0 T 16 -109.0592578 0.209147E-02 0.322E+00 0.00 1.0 T 17 -109.9233588 -0.864101E+00 0.203E+00 0.00 1.0 T 18 -109.9723376 -0.489788E-01 0.179E+00 0.00 1.0 T 19 -109.4996105 0.472727E+00 0.239E+00 0.00 1.0 T 20 -110.2952318 -0.795621E+00 0.795E-01 0.00 1.0 T 21 -110.0151149 0.280117E+00 0.167E+00 0.02 1.0 T 22 -109.8120374 0.203078E+00 0.189E+00 0.02 1.0 T 23 -110.3075624 -0.495525E+00 0.705E-01 0.00 1.0 T 24 -110.1569520 0.150610E+00 0.120E+00 0.00 1.0 T 25 -110.1534472 0.350485E-02 0.120E+00 0.00 1.0 T 26 -110.0443754 0.109072E+00 0.147E+00 0.00 1.0 T 27 -109.9646166 0.797588E-01 0.166E+00 0.00 1.0 T 28 -109.9421200 0.224967E-01 0.169E+00 0.00 1.0 T 29 -109.6442726 0.297847E+00 0.219E+00 0.00 1.0 T 30 -109.6567836 -0.125110E-01 0.216E+00 0.00 1.0 T 31 -110.0268997 -0.370116E+00 0.148E+00 0.00 1.0 T 32 -110.2837664 -0.256867E+00 0.716E-01 0.00 1.0 T 33 -110.3257774 -0.420110E-01 0.450E-01 0.01 1.0 T 34 -110.3408250 -0.150476E-01 0.257E-01 0.00 1.0 T 35 -110.3458716 -0.504656E-02 0.231E-01 0.00 1.0 T 36 -110.3253079 0.205637E-01 0.409E-01 0.00 1.0 T 37 -110.3494632 -0.241553E-01 0.146E-01 0.00 1.0 T 38 -110.3406586 0.880459E-02 0.277E-01 0.01 1.0 T 39 -110.3339816 0.667700E-02 0.332E-01 0.01 1.0 T 40 -110.3198933 0.140883E-01 0.439E-01 0.01 1.0 T 41 -110.3361316 -0.162383E-01 0.315E-01 0.01 1.0 T 42 -110.3369081 -0.776540E-03 0.302E-01 0.01 1.0 T 43 -110.3329634 0.394473E-02 0.338E-01 0.01 1.0 T 44 -110.3349546 -0.199120E-02 0.322E-01 0.01 1.0 T 45 -110.3489954 -0.140408E-01 0.134E-01 0.01 1.0 T 46 -110.3505224 -0.152698E-02 0.928E-02 0.01 1.0 T 47 -110.3517285 -0.120612E-02 0.375E-02 0.00 1.0 T 48 -110.3516530 0.755266E-04 0.443E-02 0.00 1.0 T 49 -110.3516802 -0.272170E-04 0.439E-02 0.00 1.0 T 50 -110.3519023 -0.222126E-03 0.212E-02 0.00 1.0 T 51 -110.3519392 -0.369258E-04 0.124E-02 0.00 1.1 T 52 -110.3519580 -0.187829E-04 0.245E-03 0.00 5.8 T 53 -110.3519513 0.667561E-05 0.659E-03 0.00 2.1 T 54 -110.3519482 0.314804E-05 0.802E-03 0.00 1.8 T 55 -110.3519578 -0.964023E-05 0.257E-03 0.00 5.5 T 56 -110.3519584 -0.586338E-06 0.110E-03 0.00 12.9 T 57 -110.3519582 0.227590E-06 0.184E-03 0.00 7.7 T 58 -110.3519577 0.477102E-06 0.229E-03 0.00 6.2 T 59 -110.3519586 -0.847568E-06 0.203E-04 0.00 69.5 T 60 -110.3519585 0.103397E-07 0.301E-04 0.00 47.0 T SCC iter. ... 0 min, 1.484 sec gradient ... 0 min, 0.143 sec * total energy : -110.3261656 Eh change -0.2226048E-02 Eh gradient norm : 0.0154956 Eh/α predicted -0.3593744E-02 ( 61.44%) displ. norm : 0.5073920 α lambda -0.2559566E-02 maximum displ.: 0.1213897 α in ANC's #101, #10, #16, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.2471518 -0.110247E+03 0.107E+00 0.00 0.0 T 2 -89.9711021 0.202760E+02 0.978E+00 0.09 1.0 T 3 -105.6881657 -0.157171E+02 0.508E+00 0.00 1.0 T 4 -107.4788568 -0.179069E+01 0.489E+00 0.03 1.0 T 5 -104.3782487 0.310061E+01 0.737E+00 0.10 1.0 T 6 -107.5696683 -0.319142E+01 0.456E+00 0.03 1.0 T 7 -108.4334680 -0.863800E+00 0.439E+00 0.00 1.0 T 8 -109.7165322 -0.128306E+01 0.239E+00 0.02 1.0 T 9 -107.3909250 0.232561E+01 0.477E+00 0.05 1.0 T 10 -108.0712285 -0.680304E+00 0.445E+00 0.00 1.0 T 11 -109.1594419 -0.108821E+01 0.293E+00 0.00 1.0 T 12 -109.7273367 -0.567895E+00 0.252E+00 0.00 1.0 T 13 -109.4222921 0.305045E+00 0.284E+00 0.03 1.0 T 14 -109.6158748 -0.193583E+00 0.262E+00 0.01 1.0 T 15 -109.6445511 -0.286763E-01 0.239E+00 0.00 1.0 T 16 -110.1536268 -0.509076E+00 0.136E+00 0.01 1.0 T 17 -109.6298263 0.523800E+00 0.227E+00 0.03 1.0 T 18 -109.5084283 0.121398E+00 0.242E+00 0.03 1.0 T 19 -109.5618167 -0.533884E-01 0.234E+00 0.03 1.0 T 20 -109.9813862 -0.419570E+00 0.166E+00 0.03 1.0 T 21 -110.1687220 -0.187336E+00 0.115E+00 0.02 1.0 T 22 -110.2188773 -0.501554E-01 0.977E-01 0.02 1.0 T 23 -110.2841133 -0.652360E-01 0.741E-01 0.02 1.0 T 24 -110.2907880 -0.667467E-02 0.702E-01 0.02 1.0 T 25 -110.3041930 -0.134050E-01 0.710E-01 0.01 1.0 T 26 -110.1382220 0.165971E+00 0.124E+00 0.02 1.0 T 27 -109.9678566 0.170365E+00 0.159E+00 0.02 1.0 T 28 -110.2114200 -0.243563E+00 0.107E+00 0.02 1.0 T 29 -110.2597936 -0.483736E-01 0.858E-01 0.01 1.0 T 30 -110.2687000 -0.890638E-02 0.778E-01 0.01 1.0 T 31 -110.3019684 -0.332684E-01 0.619E-01 0.01 1.0 T 32 -110.3047833 -0.281487E-02 0.581E-01 0.01 1.0 T 33 -110.3458001 -0.410169E-01 0.299E-01 0.01 1.0 T 34 -110.3572321 -0.114320E-01 0.149E-01 0.00 1.0 T 35 -110.3564569 0.775194E-03 0.164E-01 0.00 1.0 T 36 -110.3588896 -0.243268E-02 0.110E-01 0.00 1.0 T 37 -110.3595366 -0.647021E-03 0.766E-02 0.00 1.0 T 38 -110.3577440 0.179259E-02 0.130E-01 0.00 1.0 T 39 -110.3600682 -0.232412E-02 0.516E-02 0.00 1.0 T 40 -110.3600504 0.177345E-04 0.636E-02 0.00 1.0 T 41 -110.3604397 -0.389292E-03 0.221E-02 0.00 1.0 T 42 -110.3603226 0.117135E-03 0.359E-02 0.00 1.0 T 43 -110.3599879 0.334719E-03 0.596E-02 0.00 1.0 T 44 -110.3603873 -0.399438E-03 0.302E-02 0.00 1.0 T 45 -110.3603840 0.335859E-05 0.286E-02 0.00 1.0 T 46 -110.3602979 0.860107E-04 0.352E-02 0.00 1.0 T 47 -110.3604014 -0.103509E-03 0.227E-02 0.00 1.0 T 48 -110.3604690 -0.675821E-04 0.104E-02 0.00 1.4 T 49 -110.3604743 -0.526630E-05 0.840E-03 0.00 1.7 T 50 -110.3604785 -0.418932E-05 0.621E-03 0.00 2.3 T 51 -110.3604832 -0.468809E-05 0.280E-03 0.00 5.1 T 52 -110.3604830 0.161020E-06 0.265E-03 0.00 5.3 T 53 -110.3604831 -0.709618E-07 0.249E-03 0.00 5.7 T 54 -110.3604833 -0.204577E-06 0.206E-03 0.00 6.9 T 55 -110.3604833 -0.216170E-07 0.194E-03 0.00 7.3 T 56 -110.3604839 -0.591737E-06 0.355E-04 0.00 39.8 T 57 -110.3604839 -0.428587E-08 0.327E-04 0.00 43.3 T SCC iter. ... 0 min, 1.436 sec gradient ... 0 min, 0.142 sec * total energy : -110.3353887 Eh change -0.9223090E-02 Eh gradient norm : 0.0119585 Eh/α predicted -0.1609262E-02 ( -82.55%) displ. norm : 0.8380307 α lambda -0.5155731E-02 maximum displ.: 0.2123136 α in ANC's #78, #101, #67, ... * RMSD in coord.: 1.5235470 α energy gain -0.2373617E+00 Eh generating ANC from exact Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.3028797096202081E-002 Lowest eigenvalues of input Hessian 0.010000 0.011838 0.012102 0.012688 0.012766 0.012810 0.012839 0.012850 0.012867 0.012873 0.012915 0.012950 0.000000 0.012982 0.000000 0.000000 0.000000 0.000000 Highest eigenvalues 0.564472 0.608948 0.611946 0.740612 0.897988 1.968011 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.0833843 -0.110083E+03 0.168E+00 0.01 0.0 T 2 -81.2702558 0.288131E+02 0.126E+01 0.09 1.0 T 3 -102.4087082 -0.211385E+02 0.874E+00 0.03 1.0 T 4 -106.3297392 -0.392103E+01 0.526E+00 0.04 1.0 T 5 -103.1515818 0.317816E+01 0.709E+00 0.04 1.0 T 6 -106.8339156 -0.368233E+01 0.496E+00 0.03 1.0 T 7 -106.7081308 0.125785E+00 0.575E+00 0.04 1.0 T 8 -107.7402646 -0.103213E+01 0.502E+00 0.01 1.0 T 9 -108.4045612 -0.664297E+00 0.329E+00 0.01 1.0 T 10 -104.8055093 0.359905E+01 0.675E+00 0.04 1.0 T 11 -106.6208734 -0.181536E+01 0.506E+00 0.02 1.0 T 12 -108.1168061 -0.149593E+01 0.399E+00 0.00 1.0 T 13 -109.9052033 -0.178840E+01 0.226E+00 0.01 1.0 T 14 -108.1258032 0.177940E+01 0.371E+00 0.01 1.0 T 15 -109.1135133 -0.987710E+00 0.302E+00 0.01 1.0 T 16 -110.1528463 -0.103933E+01 0.157E+00 0.00 1.0 T 17 -110.1691196 -0.162733E-01 0.157E+00 0.00 1.0 T 18 -110.1435661 0.255535E-01 0.153E+00 0.00 1.0 T 19 -110.1730802 -0.295142E-01 0.132E+00 0.00 1.0 T 20 -109.8049833 0.368097E+00 0.209E+00 0.00 1.0 T 21 -109.8855720 -0.805887E-01 0.192E+00 0.00 1.0 T 22 -109.7552564 0.130316E+00 0.215E+00 0.00 1.0 T 23 -109.7293796 0.258768E-01 0.222E+00 0.00 1.0 T 24 -109.8247143 -0.953347E-01 0.203E+00 0.00 1.0 T 25 -110.1038424 -0.279128E+00 0.143E+00 0.00 1.0 T 26 -109.9390918 0.164751E+00 0.172E+00 0.00 1.0 T 27 -110.1730184 -0.233927E+00 0.115E+00 0.00 1.0 T 28 -110.3207476 -0.147729E+00 0.559E-01 0.00 1.0 T 29 -110.2066025 0.114145E+00 0.104E+00 0.00 1.0 T 30 -110.1732073 0.333951E-01 0.115E+00 0.00 1.0 T 31 -110.2478851 -0.746778E-01 0.877E-01 0.00 1.0 T 32 -110.2470121 0.872972E-03 0.844E-01 0.00 1.0 T 33 -110.2919847 -0.449726E-01 0.638E-01 0.00 1.0 T 34 -110.3438460 -0.518613E-01 0.294E-01 0.00 1.0 T 35 -110.3273221 0.165239E-01 0.448E-01 0.00 1.0 T 36 -110.3406138 -0.132917E-01 0.310E-01 0.00 1.0 T 37 -110.3481444 -0.753059E-02 0.218E-01 0.00 1.0 T 38 -110.3531509 -0.500649E-02 0.107E-01 0.01 1.0 T 39 -110.3542367 -0.108584E-02 0.537E-02 0.01 1.0 T 40 -110.3534475 0.789205E-03 0.921E-02 0.01 1.0 T 41 -110.3516759 0.177162E-02 0.141E-01 0.01 1.0 T 42 -110.3531442 -0.146829E-02 0.944E-02 0.01 1.0 T 43 -110.3540595 -0.915369E-03 0.590E-02 0.01 1.0 T 44 -110.3532696 0.789923E-03 0.898E-02 0.01 1.0 T 45 -110.3535149 -0.245281E-03 0.801E-02 0.01 1.0 T 46 -110.3544836 -0.968679E-03 0.212E-02 0.01 1.0 T 47 -110.3544091 0.744775E-04 0.317E-02 0.01 1.0 T 48 -110.3543919 0.172347E-04 0.319E-02 0.01 1.0 T 49 -110.3545322 -0.140328E-03 0.107E-02 0.01 1.3 T 50 -110.3545345 -0.228567E-05 0.836E-03 0.01 1.7 T 51 -110.3545387 -0.419071E-05 0.467E-03 0.01 3.0 T 52 -110.3545401 -0.146817E-05 0.465E-03 0.01 3.0 T 53 -110.3545411 -0.986710E-06 0.284E-03 0.01 5.0 T 54 -110.3545381 0.300158E-05 0.539E-03 0.01 2.6 T 55 -110.3545393 -0.118656E-05 0.413E-03 0.01 3.4 T 56 -110.3545418 -0.247525E-05 0.104E-03 0.01 13.6 T 57 -110.3545413 0.494945E-06 0.208E-03 0.01 6.8 T 58 -110.3545419 -0.617755E-06 0.704E-04 0.01 20.1 T 59 -110.3545418 0.118209E-06 0.100E-03 0.01 14.1 T SCC iter. ... 0 min, 1.441 sec gradient ... 0 min, 0.142 sec * total energy : -110.3294766 Eh change 0.5912072E-02 Eh gradient norm : 0.0112442 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.2140192 α lambda -0.1319949E-02 maximum displ.: 0.0693018 α in ANC's #29, #60, #19, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.3238635 -0.110324E+03 0.545E-01 0.01 0.0 T 2 -99.8149446 0.105089E+02 0.910E+00 0.06 1.0 T 3 -106.5339256 -0.671898E+01 0.603E+00 0.03 1.0 T 4 -107.0341787 -0.500253E+00 0.505E+00 0.01 1.0 T 5 -106.4626405 0.571538E+00 0.484E+00 0.03 1.0 T 6 -109.7203130 -0.325767E+01 0.263E+00 0.00 1.0 T 7 -108.9988684 0.721445E+00 0.281E+00 0.02 1.0 T 8 -109.5741176 -0.575249E+00 0.265E+00 0.00 1.0 T 9 -109.6768612 -0.102744E+00 0.226E+00 0.00 1.0 T 10 -109.9647680 -0.287907E+00 0.173E+00 0.00 1.0 T 11 -110.2863182 -0.321550E+00 0.841E-01 0.01 1.0 T 12 -110.2156972 0.706209E-01 0.104E+00 0.02 1.0 T 13 -110.2477480 -0.320507E-01 0.900E-01 0.01 1.0 T 14 -110.2158633 0.318847E-01 0.973E-01 0.01 1.0 T 15 -110.2382666 -0.224034E-01 0.896E-01 0.00 1.0 T 16 -110.2186183 0.196484E-01 0.950E-01 0.00 1.0 T 17 -110.2021999 0.164184E-01 0.987E-01 0.01 1.0 T 18 -110.2687793 -0.665794E-01 0.714E-01 0.01 1.0 T 19 -110.3171823 -0.484030E-01 0.555E-01 0.01 1.0 T 20 -110.3244260 -0.724371E-02 0.457E-01 0.01 1.0 T 21 -110.3210167 0.340930E-02 0.433E-01 0.01 1.0 T 22 -110.3465169 -0.255002E-01 0.198E-01 0.01 1.0 T 23 -110.3493148 -0.279793E-02 0.124E-01 0.01 1.0 T 24 -110.3469779 0.233698E-02 0.172E-01 0.01 1.0 T 25 -110.3472382 -0.260285E-03 0.166E-01 0.01 1.0 T 26 -110.3475666 -0.328444E-03 0.159E-01 0.01 1.0 T 27 -110.3459191 0.164752E-02 0.177E-01 0.00 1.0 T 28 -110.3463825 -0.463465E-03 0.182E-01 0.00 1.0 T 29 -110.3459865 0.396021E-03 0.194E-01 0.00 1.0 T 30 -110.3486056 -0.261913E-02 0.116E-01 0.01 1.0 T 31 -110.3502863 -0.168067E-02 0.458E-02 0.01 1.0 T 32 -110.3496358 0.650512E-03 0.852E-02 0.01 1.0 T 33 -110.3504526 -0.816844E-03 0.263E-02 0.01 1.0 T 34 -110.3504740 -0.213219E-04 0.232E-02 0.01 1.0 T 35 -110.3504656 0.833982E-05 0.257E-02 0.01 1.0 T 36 -110.3504992 -0.335844E-04 0.169E-02 0.01 1.0 T 37 -110.3505254 -0.262179E-04 0.921E-03 0.01 1.5 T 38 -110.3505302 -0.481198E-05 0.678E-03 0.01 2.1 T 39 -110.3505286 0.160790E-05 0.713E-03 0.01 2.0 T 40 -110.3505279 0.719043E-06 0.707E-03 0.01 2.0 T 41 -110.3505319 -0.401008E-05 0.424E-03 0.01 3.3 T 42 -110.3505333 -0.141997E-05 0.247E-03 0.01 5.7 T 43 -110.3505334 -0.804662E-07 0.217E-03 0.01 6.5 T 44 -110.3505334 -0.470764E-08 0.218E-03 0.01 6.5 T 45 -110.3505339 -0.477500E-06 0.919E-04 0.01 15.4 T 46 -110.3505340 -0.813024E-07 0.539E-04 0.01 26.3 T SCC iter. ... 0 min, 1.119 sec gradient ... 0 min, 0.141 sec * total energy : -110.3255039 Eh change 0.3972754E-02 Eh gradient norm : 0.0107148 Eh/α predicted -0.6920966E-03 (-117.42%) displ. norm : 0.9157813 α lambda -0.5952638E-02 maximum displ.: 0.3051617 α in ANC's #60, #29, #62, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.8481976 -0.109848E+03 0.216E+00 0.00 0.0 T 2 -89.2175967 0.206306E+02 0.119E+01 0.16 1.0 T 3 -90.3899061 -0.117231E+01 0.109E+01 0.00 1.0 T 4 -101.2009255 -0.108110E+02 0.746E+00 0.09 1.0 T 5 -105.4093057 -0.420838E+01 0.634E+00 0.01 1.0 T 6 -106.8102685 -0.140096E+01 0.620E+00 0.00 1.0 T 7 -108.4708796 -0.166061E+01 0.454E+00 0.00 1.0 T 8 -108.8616164 -0.390737E+00 0.363E+00 0.00 1.0 T 9 -108.8815053 -0.198889E-01 0.410E+00 0.00 1.0 T 10 -107.2959719 0.158553E+01 0.457E+00 0.03 1.0 T 11 -109.1023285 -0.180636E+01 0.271E+00 0.00 1.0 T 12 -106.0719639 0.303036E+01 0.581E+00 0.02 1.0 T 13 -108.3423686 -0.227040E+01 0.347E+00 0.01 1.0 T 14 -108.9936388 -0.651270E+00 0.313E+00 0.00 1.0 T 15 -109.4549860 -0.461347E+00 0.253E+00 0.01 1.0 T 16 -110.0844614 -0.629475E+00 0.159E+00 0.00 1.0 T 17 -110.0952154 -0.107540E-01 0.145E+00 0.01 1.0 T 18 -108.7213136 0.137390E+01 0.350E+00 0.01 1.0 T 19 -108.4037219 0.317592E+00 0.381E+00 0.02 1.0 T 20 -109.9492595 -0.154554E+01 0.169E+00 0.00 1.0 T 21 -109.3994497 0.549810E+00 0.262E+00 0.00 1.0 T 22 -108.7761477 0.623302E+00 0.337E+00 0.01 1.0 T 23 -110.2565811 -0.148043E+01 0.717E-01 0.01 1.0 T 24 -110.3106882 -0.541071E-01 0.539E-01 0.00 1.0 T 25 -110.3007405 0.994772E-02 0.583E-01 0.00 1.0 T 26 -110.2667265 0.340140E-01 0.746E-01 0.00 1.0 T 27 -110.2596631 0.706336E-02 0.783E-01 0.00 1.0 T 28 -110.2647466 -0.508342E-02 0.742E-01 0.00 1.0 T 29 -110.1543649 0.110382E+00 0.114E+00 0.00 1.0 T 30 -109.2274474 0.926918E+00 0.277E+00 0.01 1.0 T 31 -109.5765113 -0.349064E+00 0.226E+00 0.00 1.0 T 32 -110.2518159 -0.675305E+00 0.794E-01 0.00 1.0 T 33 -110.2981788 -0.463628E-01 0.575E-01 0.00 1.0 T 34 -110.3019695 -0.379070E-02 0.532E-01 0.00 1.0 T 35 -110.3058977 -0.392826E-02 0.491E-01 0.00 1.0 T 36 -110.2641178 0.417799E-01 0.694E-01 0.00 1.0 T 37 -110.3208322 -0.567144E-01 0.276E-01 0.01 1.0 T 38 -110.3242240 -0.339180E-02 0.162E-01 0.01 1.0 T 39 -110.3273019 -0.307797E-02 0.747E-02 0.01 1.0 T 40 -110.3248101 0.249189E-02 0.137E-01 0.01 1.0 T 41 -110.3213701 0.343997E-02 0.208E-01 0.01 1.0 T 42 -110.3132828 0.808734E-02 0.301E-01 0.01 1.0 T 43 -110.3225588 -0.927601E-02 0.185E-01 0.01 1.0 T 44 -110.3227333 -0.174548E-03 0.179E-01 0.01 1.0 T 45 -110.3272264 -0.449305E-02 0.657E-02 0.01 1.0 T 46 -110.3277669 -0.540555E-03 0.250E-02 0.01 1.0 T 47 -110.3277604 0.648936E-05 0.274E-02 0.01 1.0 T 48 -110.3278196 -0.591543E-04 0.193E-02 0.01 1.0 T 49 -110.3277698 0.497454E-04 0.277E-02 0.01 1.0 T 50 -110.3277220 0.478171E-04 0.282E-02 0.01 1.0 T 51 -110.3277830 -0.609519E-04 0.203E-02 0.01 1.0 T 52 -110.3277713 0.116566E-04 0.222E-02 0.01 1.0 T 53 -110.3278427 -0.713801E-04 0.769E-03 0.01 1.8 T 54 -110.3278340 0.865340E-05 0.107E-02 0.01 1.3 T 55 -110.3278488 -0.147804E-04 0.319E-03 0.01 4.4 T 56 -110.3278492 -0.335861E-06 0.279E-03 0.01 5.1 T 57 -110.3278500 -0.804953E-06 0.142E-03 0.01 9.9 T 58 -110.3278502 -0.201135E-06 0.110E-03 0.01 12.9 T 59 -110.3278492 0.925315E-06 0.250E-03 0.01 5.7 T 60 -110.3278499 -0.614303E-06 0.167E-03 0.01 8.5 T 61 -110.3278503 -0.410578E-06 0.579E-04 0.01 24.4 T 62 -110.3278503 -0.350410E-07 0.379E-04 0.01 37.3 T SCC iter. ... 0 min, 1.567 sec gradient ... 0 min, 0.151 sec * total energy : -110.3030002 Eh change 0.2250370E-01 Eh gradient norm : 0.0089222 Eh/α predicted -0.5472428E-02 (-124.32%) displ. norm : 0.8955344 α lambda -0.5438580E-02 maximum displ.: 0.3472740 α in ANC's #60, #62, #29, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.8159494 -0.109816E+03 0.217E+00 0.03 0.0 T 2 -96.4812757 0.133347E+02 0.113E+01 0.06 1.0 T 3 -93.7321730 0.274910E+01 0.111E+01 0.07 1.0 T 4 -102.9353049 -0.920313E+01 0.817E+00 0.16 1.0 T 5 -104.9983165 -0.206301E+01 0.695E+00 0.03 1.0 T 6 -105.3512369 -0.352920E+00 0.674E+00 0.05 1.0 T 7 -106.6945225 -0.134329E+01 0.540E+00 0.04 1.0 T 8 -108.7684651 -0.207394E+01 0.366E+00 0.04 1.0 T 9 -102.6487503 0.611971E+01 0.826E+00 0.04 1.0 T 10 -102.6459589 0.279144E-02 0.626E+00 0.11 1.0 T 11 -106.3359208 -0.368996E+01 0.570E+00 0.03 1.0 T 12 -108.1884920 -0.185257E+01 0.372E+00 0.03 1.0 T 13 -108.4056709 -0.217179E+00 0.365E+00 0.05 1.0 T 14 -108.8555582 -0.449887E+00 0.316E+00 0.03 1.0 T 15 -109.6929749 -0.837417E+00 0.231E+00 0.00 1.0 T 16 -109.9774734 -0.284498E+00 0.182E+00 0.01 1.0 T 17 -109.4603880 0.517085E+00 0.239E+00 0.02 1.0 T 18 -107.6853462 0.177504E+01 0.453E+00 0.03 1.0 T 19 -108.1307609 -0.445415E+00 0.407E+00 0.02 1.0 T 20 -108.0068163 0.123945E+00 0.420E+00 0.02 1.0 T 21 -108.2283426 -0.221526E+00 0.400E+00 0.01 1.0 T 22 -109.4489335 -0.122059E+01 0.252E+00 0.00 1.0 T 23 -110.0793078 -0.630374E+00 0.138E+00 0.00 1.0 T 24 -109.8501354 0.229172E+00 0.179E+00 0.00 1.0 T 25 -109.8717906 -0.216552E-01 0.174E+00 0.00 1.0 T 26 -109.9760782 -0.104288E+00 0.154E+00 0.00 1.0 T 27 -109.9111284 0.649498E-01 0.167E+00 0.00 1.0 T 28 -109.8148665 0.962619E-01 0.185E+00 0.00 1.0 T 29 -109.8566773 -0.418108E-01 0.178E+00 0.00 1.0 T 30 -110.2313500 -0.374673E+00 0.707E-01 0.00 1.0 T 31 -109.5578381 0.673512E+00 0.226E+00 0.01 1.0 T 32 -109.8574558 -0.299618E+00 0.173E+00 0.00 1.0 T 33 -110.2446021 -0.387146E+00 0.641E-01 0.00 1.0 T 34 -110.3002620 -0.556599E-01 0.234E-01 0.01 1.0 T 35 -110.2339907 0.662713E-01 0.690E-01 0.00 1.0 T 36 -110.2909939 -0.570033E-01 0.355E-01 0.01 1.0 T 37 -110.2949079 -0.391396E-02 0.278E-01 0.01 1.0 T 38 -110.2797158 0.151921E-01 0.419E-01 0.00 1.0 T 39 -110.3016588 -0.219430E-01 0.163E-01 0.01 1.0 T 40 -110.2993366 0.232219E-02 0.197E-01 0.01 1.0 T 41 -110.3018755 -0.253886E-02 0.143E-01 0.01 1.0 T 42 -110.2912345 0.106410E-01 0.295E-01 0.01 1.0 T 43 -110.2981253 -0.689087E-02 0.205E-01 0.01 1.0 T 44 -110.2998618 -0.173649E-02 0.178E-01 0.01 1.0 T 45 -110.3019897 -0.212788E-02 0.133E-01 0.01 1.0 T 46 -110.3032329 -0.124316E-02 0.956E-02 0.01 1.0 T 47 -110.3032033 0.295572E-04 0.956E-02 0.01 1.0 T 48 -110.3045202 -0.131692E-02 0.295E-02 0.01 1.0 T 49 -110.3045028 0.174554E-04 0.247E-02 0.01 1.0 T 50 -110.3043450 0.157797E-03 0.376E-02 0.01 1.0 T 51 -110.3045107 -0.165683E-03 0.213E-02 0.01 1.0 T 52 -110.3045013 0.936028E-05 0.218E-02 0.01 1.0 T 53 -110.3045712 -0.698775E-04 0.669E-03 0.01 2.1 T 54 -110.3045715 -0.325060E-06 0.623E-03 0.01 2.3 T 55 -110.3045766 -0.511866E-05 0.190E-03 0.01 7.4 T 56 -110.3045649 0.116956E-04 0.882E-03 0.01 1.6 T 57 -110.3045758 -0.108436E-04 0.285E-03 0.01 5.0 T 58 -110.3045768 -0.108001E-05 0.114E-03 0.01 12.4 T 59 -110.3045765 0.389737E-06 0.204E-03 0.01 6.9 T 60 -110.3045769 -0.482651E-06 0.894E-04 0.01 15.8 T 61 -110.3045769 0.217528E-07 0.862E-04 0.01 16.4 T SCC iter. ... 0 min, 1.691 sec gradient ... 0 min, 0.153 sec * total energy : -110.2797759 Eh change 0.2322425E-01 Eh gradient norm : 0.0084399 Eh/α predicted -0.4900122E-02 (-121.10%) displ. norm : 0.8304082 α lambda -0.4243928E-02 maximum displ.: 0.3642485 α in ANC's #60, #62, #54, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.9532184 -0.109953E+03 0.174E+00 0.00 0.0 T 2 -95.5670532 0.143862E+02 0.112E+01 0.12 1.0 T 3 -95.5133475 0.537057E-01 0.102E+01 0.11 1.0 T 4 -106.0617971 -0.105484E+02 0.605E+00 0.01 1.0 T 5 -104.3220671 0.173973E+01 0.730E+00 0.04 1.0 T 6 -107.5248215 -0.320275E+01 0.449E+00 0.02 1.0 T 7 -104.4133500 0.311147E+01 0.740E+00 0.08 1.0 T 8 -107.3430333 -0.292968E+01 0.458E+00 0.02 1.0 T 9 -108.5171464 -0.117411E+01 0.435E+00 0.00 1.0 T 10 -107.9611562 0.555990E+00 0.370E+00 0.03 1.0 T 11 -107.6722465 0.288910E+00 0.466E+00 0.04 1.0 T 12 -109.3040981 -0.163185E+01 0.281E+00 0.00 1.0 T 13 -109.7109712 -0.406873E+00 0.194E+00 0.00 1.0 T 14 -108.9706661 0.740305E+00 0.315E+00 0.01 1.0 T 15 -110.0428268 -0.107216E+01 0.151E+00 0.00 1.0 T 16 -109.6210131 0.421814E+00 0.228E+00 0.00 1.0 T 17 -110.2092508 -0.588238E+00 0.982E-01 0.00 1.0 T 18 -110.2133355 -0.408464E-02 0.940E-01 0.00 1.0 T 19 -110.1433618 0.699737E-01 0.115E+00 0.00 1.0 T 20 -110.0456085 0.977533E-01 0.136E+00 0.00 1.0 T 21 -109.7495941 0.296014E+00 0.196E+00 0.00 1.0 T 22 -109.7469430 0.265109E-02 0.197E+00 0.00 1.0 T 23 -109.4910041 0.255939E+00 0.235E+00 0.01 1.0 T 24 -109.5164915 -0.254874E-01 0.233E+00 0.00 1.0 T 25 -109.8888381 -0.372347E+00 0.171E+00 0.00 1.0 T 26 -110.1170377 -0.228200E+00 0.123E+00 0.00 1.0 T 27 -110.0220257 0.950119E-01 0.147E+00 0.00 1.0 T 28 -109.8749328 0.147093E+00 0.175E+00 0.00 1.0 T 29 -110.0676097 -0.192677E+00 0.131E+00 0.00 1.0 T 30 -110.2442863 -0.176677E+00 0.665E-01 0.01 1.0 T 31 -110.2493630 -0.507666E-02 0.578E-01 0.01 1.0 T 32 -110.1885349 0.608280E-01 0.818E-01 0.01 1.0 T 33 -110.2606257 -0.720907E-01 0.457E-01 0.01 1.0 T 34 -110.1968414 0.637843E-01 0.766E-01 0.01 1.0 T 35 -110.2687114 -0.718701E-01 0.363E-01 0.01 1.0 T 36 -110.2565663 0.121451E-01 0.444E-01 0.01 1.0 T 37 -110.2672413 -0.106750E-01 0.352E-01 0.01 1.0 T 38 -110.2696845 -0.244320E-02 0.335E-01 0.01 1.0 T 39 -110.2787549 -0.907041E-02 0.235E-01 0.01 1.0 T 40 -110.2874339 -0.867892E-02 0.545E-02 0.00 1.0 T 41 -110.2874265 0.732785E-05 0.472E-02 0.00 1.0 T 42 -110.2872094 0.217141E-03 0.619E-02 0.00 1.0 T 43 -110.2877850 -0.575569E-03 0.167E-02 0.00 1.0 T 44 -110.2877287 0.562555E-04 0.255E-02 0.00 1.0 T 45 -110.2876890 0.397431E-04 0.303E-02 0.00 1.0 T 46 -110.2878047 -0.115717E-03 0.112E-02 0.00 1.3 T 47 -110.2877931 0.115599E-04 0.132E-02 0.00 1.1 T 48 -110.2876267 0.166416E-03 0.351E-02 0.00 1.0 T 49 -110.2878115 -0.184791E-03 0.783E-03 0.00 1.8 T 50 -110.2877981 0.133620E-04 0.121E-02 0.00 1.2 T 51 -110.2878200 -0.218683E-04 0.298E-03 0.00 4.8 T 52 -110.2878175 0.245525E-05 0.456E-03 0.00 3.1 T 53 -110.2878139 0.362473E-05 0.667E-03 0.00 2.1 T 54 -110.2878205 -0.660444E-05 0.127E-03 0.00 11.1 T 55 -110.2878207 -0.196687E-06 0.564E-04 0.00 25.1 T 56 -110.2878207 -0.169484E-07 0.396E-04 0.00 35.7 T SCC iter. ... 0 min, 1.739 sec gradient ... 0 min, 0.150 sec * total energy : -110.2627714 Eh change 0.1700450E-01 Eh gradient norm : 0.0107802 Eh/α predicted -0.3585293E-02 (-121.08%) displ. norm : 0.7831520 α lambda -0.3659873E-02 maximum displ.: 0.3762890 α in ANC's #60, #62, #20, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.9883816 -0.109988E+03 0.157E+00 0.02 0.0 T 2 -95.4863435 0.145020E+02 0.113E+01 0.08 1.0 T 3 -97.0499464 -0.156360E+01 0.982E+00 0.19 1.0 T 4 -102.7382636 -0.568832E+01 0.807E+00 0.08 1.0 T 5 -106.2709288 -0.353267E+01 0.529E+00 0.05 1.0 T 6 -104.4973698 0.177356E+01 0.741E+00 0.09 1.0 T 7 -107.4140585 -0.291669E+01 0.491E+00 0.02 1.0 T 8 -108.6685979 -0.125454E+01 0.386E+00 0.04 1.0 T 9 -108.2576158 0.410982E+00 0.331E+00 0.01 1.0 T 10 -109.6630251 -0.140541E+01 0.242E+00 0.00 1.0 T 11 -109.0869613 0.576064E+00 0.266E+00 0.03 1.0 T 12 -109.6091149 -0.522154E+00 0.219E+00 0.00 1.0 T 13 -109.4852356 0.123879E+00 0.261E+00 0.01 1.0 T 14 -109.3981467 0.870889E-01 0.240E+00 0.00 1.0 T 15 -109.8034968 -0.405350E+00 0.191E+00 0.01 1.0 T 16 -109.7380008 0.654960E-01 0.192E+00 0.00 1.0 T 17 -110.0694661 -0.331465E+00 0.137E+00 0.01 1.0 T 18 -110.2571216 -0.187655E+00 0.475E-01 0.02 1.0 T 19 -110.1877177 0.694040E-01 0.871E-01 0.00 1.0 T 20 -110.1786168 0.910085E-02 0.905E-01 0.00 1.0 T 21 -110.2156166 -0.369998E-01 0.813E-01 0.00 1.0 T 22 -110.1675884 0.480282E-01 0.101E+00 0.00 1.0 T 23 -110.1622759 0.531244E-02 0.103E+00 0.00 1.0 T 24 -110.1643040 -0.202805E-02 0.102E+00 0.00 1.0 T 25 -110.2187620 -0.544580E-01 0.814E-01 0.00 1.0 T 26 -110.1588012 0.599607E-01 0.103E+00 0.00 1.0 T 27 -109.7582942 0.400507E+00 0.187E+00 0.00 1.0 T 28 -110.1073104 -0.349016E+00 0.111E+00 0.00 1.0 T 29 -110.2352356 -0.127925E+00 0.613E-01 0.01 1.0 T 30 -110.1803069 0.549287E-01 0.807E-01 0.00 1.0 T 31 -110.2632265 -0.829197E-01 0.355E-01 0.01 1.0 T 32 -110.2752683 -0.120418E-01 0.163E-01 0.01 1.0 T 33 -110.2750662 0.202087E-03 0.159E-01 0.01 1.0 T 34 -110.2770737 -0.200743E-02 0.904E-02 0.01 1.0 T 35 -110.2759162 0.115744E-02 0.126E-01 0.01 1.0 T 36 -110.2754455 0.470742E-03 0.143E-01 0.01 1.0 T 37 -110.2747553 0.690202E-03 0.145E-01 0.01 1.0 T 38 -110.2770427 -0.228741E-02 0.780E-02 0.01 1.0 T 39 -110.2774323 -0.389581E-03 0.668E-02 0.01 1.0 T 40 -110.2704037 0.702857E-02 0.215E-01 0.02 1.0 T 41 -110.2775766 -0.717291E-02 0.441E-02 0.01 1.0 T 42 -110.2775553 0.212616E-04 0.437E-02 0.01 1.0 T 43 -110.2777214 -0.166052E-03 0.212E-02 0.01 1.0 T 44 -110.2777678 -0.464144E-04 0.124E-02 0.01 1.1 T 45 -110.2776368 0.130968E-03 0.317E-02 0.01 1.0 T 46 -110.2777226 -0.857160E-04 0.211E-02 0.01 1.0 T 47 -110.2776694 0.531271E-04 0.279E-02 0.01 1.0 T 48 -110.2777181 -0.486251E-04 0.207E-02 0.01 1.0 T 49 -110.2777618 -0.437594E-04 0.118E-02 0.01 1.2 T 50 -110.2777681 -0.624499E-05 0.920E-03 0.01 1.5 T 51 -110.2777768 -0.876237E-05 0.532E-03 0.01 2.7 T 52 -110.2777753 0.154030E-05 0.564E-03 0.01 2.5 T 53 -110.2777772 -0.187134E-05 0.430E-03 0.01 3.3 T 54 -110.2777785 -0.129694E-05 0.313E-03 0.01 4.5 T 55 -110.2777794 -0.969315E-06 0.186E-03 0.01 7.6 T 56 -110.2777796 -0.177591E-06 0.150E-03 0.01 9.4 T 57 -110.2777799 -0.342879E-06 0.330E-04 0.01 42.9 T 58 -110.2777796 0.339678E-06 0.150E-03 0.01 9.4 T 59 -110.2777799 -0.318137E-06 0.456E-04 0.01 31.0 T SCC iter. ... 0 min, 1.645 sec gradient ... 0 min, 0.144 sec * total energy : -110.2521926 Eh change 0.1057888E-01 Eh gradient norm : NaN Eh/α predicted -0.2952288E-02 (-127.91%) displ. norm : 0.7831520 α lambda 0.0000000E+00 maximum displ.: 0.3762890 α in ANC's #60, #62, #20, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.9483893 -0.109948E+03 0.169E+00 0.02 0.0 T 2 -95.3093386 0.146391E+02 0.115E+01 0.13 1.0 T 3 -96.3619730 -0.105263E+01 0.966E+00 0.05 1.0 T 4 -102.8992595 -0.653729E+01 0.795E+00 0.07 1.0 T 5 -106.0550344 -0.315577E+01 0.572E+00 0.01 1.0 T 6 -108.1935340 -0.213850E+01 0.508E+00 0.00 1.0 T 7 -108.8015570 -0.608023E+00 0.399E+00 0.01 1.0 T 8 -107.6596107 0.114195E+01 0.404E+00 0.03 1.0 T 9 -108.7688442 -0.110923E+01 0.351E+00 0.03 1.0 T 10 -109.7845593 -0.101572E+01 0.210E+00 0.03 1.0 T 11 -109.9017801 -0.117221E+00 0.175E+00 0.00 1.0 T 12 -107.7015314 0.220025E+01 0.450E+00 0.02 1.0 T 13 -109.4978471 -0.179632E+01 0.226E+00 0.02 1.0 T 14 -108.2891237 0.120872E+01 0.370E+00 0.01 1.0 T 15 -106.1090239 0.218010E+01 0.584E+00 0.04 1.0 T 16 -109.3914989 -0.328247E+01 0.276E+00 0.00 1.0 T 17 -109.2013651 0.190134E+00 0.288E+00 0.01 1.0 T 18 -109.4090966 -0.207732E+00 0.265E+00 0.00 1.0 T 19 -109.4648504 -0.557538E-01 0.252E+00 0.00 1.0 T 20 -108.7375124 0.727338E+00 0.336E+00 0.00 1.0 T 21 -108.4779443 0.259568E+00 0.363E+00 0.01 1.0 T 22 -108.1952579 0.282686E+00 0.390E+00 0.01 1.0 T 23 -108.0768623 0.118396E+00 0.400E+00 0.03 1.0 T 24 -110.0579272 -0.198106E+01 0.132E+00 0.00 1.0 T 25 -108.1875912 0.187034E+01 0.397E+00 0.02 1.0 T 26 -108.4692560 -0.281665E+00 0.372E+00 0.01 1.0 T 27 -108.7495446 -0.280289E+00 0.335E+00 0.01 1.0 T 28 -109.6233550 -0.873810E+00 0.211E+00 0.00 1.0 T 29 -110.2064186 -0.583064E+00 0.822E-01 0.01 1.0 T 30 -110.2593707 -0.529521E-01 0.454E-01 0.02 1.0 T 31 -110.2499194 0.945139E-02 0.434E-01 0.02 1.0 T 32 -110.2038833 0.460361E-01 0.662E-01 0.01 1.0 T 33 -110.2364394 -0.325561E-01 0.487E-01 0.01 1.0 T 34 -110.0284817 0.207958E+00 0.126E+00 0.00 1.0 T 35 -110.1892891 -0.160807E+00 0.740E-01 0.00 1.0 T 36 -110.2528442 -0.635551E-01 0.377E-01 0.01 1.0 T 37 -110.2560886 -0.324443E-02 0.334E-01 0.01 1.0 T 38 -110.2714198 -0.153312E-01 0.150E-01 0.02 1.0 T 39 -110.2621381 0.928171E-02 0.283E-01 0.02 1.0 T 40 -110.2725513 -0.104132E-01 0.101E-01 0.02 1.0 T 41 -110.2730434 -0.492018E-03 0.925E-02 0.02 1.0 T 42 -110.2738859 -0.842545E-03 0.342E-02 0.02 1.0 T 43 -110.2733942 0.491669E-03 0.764E-02 0.02 1.0 T 44 -110.2726529 0.741299E-03 0.977E-02 0.02 1.0 T 45 -110.2720681 0.584858E-03 0.110E-01 0.02 1.0 T 46 -110.2706201 0.144795E-02 0.144E-01 0.02 1.0 T 47 -110.2712449 -0.624807E-03 0.130E-01 0.02 1.0 T 48 -110.2737704 -0.252549E-02 0.394E-02 0.02 1.0 T 49 -110.2739556 -0.185191E-03 0.242E-02 0.02 1.0 T 50 -110.2740135 -0.579333E-04 0.120E-02 0.02 1.2 T 51 -110.2740271 -0.135832E-04 0.615E-03 0.02 2.3 T 52 -110.2740271 0.728028E-07 0.572E-03 0.02 2.5 T 53 -110.2740289 -0.182490E-05 0.373E-03 0.02 3.8 T 54 -110.2740192 0.967679E-05 0.849E-03 0.02 1.7 T 55 -110.2740299 -0.106984E-04 0.211E-03 0.02 6.7 T 56 -110.2740301 -0.215646E-06 0.120E-03 0.02 11.8 T 57 -110.2740301 0.354048E-07 0.127E-03 0.02 11.1 T 58 -110.2740300 0.119457E-06 0.159E-03 0.02 8.9 T 59 -110.2740302 -0.188850E-06 0.899E-04 0.02 15.7 T 60 -110.2740302 -0.925442E-07 0.313E-04 0.02 45.1 T SCC iter. ... 0 min, 1.884 sec gradient ... 0 min, 0.158 sec * total energy : -110.2473931 Eh change 0.4799415E-02 Eh gradient norm : 0.0161930 Eh/α predicted NaN ( NaN%) displ. norm : 0.2203877 α lambda -0.1598627E-02 maximum displ.: 0.0701436 α in ANC's #60, #62, #70, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.1278702 -0.110128E+03 0.101E+00 0.00 0.0 T 2 -99.1497017 0.109782E+02 0.818E+00 0.05 1.0 T 3 -101.3702111 -0.222051E+01 0.753E+00 0.06 1.0 T 4 -106.1435011 -0.477329E+01 0.570E+00 0.04 1.0 T 5 -107.1263046 -0.982804E+00 0.510E+00 0.07 1.0 T 6 -107.6634029 -0.537098E+00 0.405E+00 0.02 1.0 T 7 -107.2864558 0.376947E+00 0.500E+00 0.03 1.0 T 8 -107.7612642 -0.474808E+00 0.400E+00 0.03 1.0 T 9 -108.2050961 -0.443832E+00 0.409E+00 0.03 1.0 T 10 -109.4308851 -0.122579E+01 0.279E+00 0.03 1.0 T 11 -109.5151851 -0.843001E-01 0.225E+00 0.01 1.0 T 12 -108.3660007 0.114918E+01 0.325E+00 0.05 1.0 T 13 -108.3139686 0.520322E-01 0.336E+00 0.02 1.0 T 14 -108.3268865 -0.129179E-01 0.330E+00 0.05 1.0 T 15 -108.6026790 -0.275793E+00 0.309E+00 0.04 1.0 T 16 -109.0251447 -0.422466E+00 0.268E+00 0.04 1.0 T 17 -110.1194588 -0.109431E+01 0.103E+00 0.02 1.0 T 18 -110.0041662 0.115293E+00 0.131E+00 0.04 1.0 T 19 -110.1848846 -0.180718E+00 0.839E-01 0.03 1.0 T 20 -110.2067356 -0.218509E-01 0.734E-01 0.03 1.0 T 21 -110.0494775 0.157258E+00 0.125E+00 0.00 1.0 T 22 -110.1529240 -0.103446E+00 0.932E-01 0.00 1.0 T 23 -109.7571872 0.395737E+00 0.189E+00 0.00 1.0 T 24 -110.2474116 -0.490224E+00 0.391E-01 0.02 1.0 T 25 -110.2562221 -0.881051E-02 0.323E-01 0.02 1.0 T 26 -110.2495372 0.668489E-02 0.373E-01 0.02 1.0 T 27 -110.2517862 -0.224895E-02 0.343E-01 0.02 1.0 T 28 -110.0349950 0.216791E+00 0.118E+00 0.04 1.0 T 29 -110.0928001 -0.578052E-01 0.102E+00 0.03 1.0 T 30 -110.0699827 0.228175E-01 0.111E+00 0.03 1.0 T 31 -110.0605252 0.945746E-02 0.112E+00 0.04 1.0 T 32 -110.1407614 -0.802362E-01 0.887E-01 0.03 1.0 T 33 -110.2025424 -0.617810E-01 0.641E-01 0.03 1.0 T 34 -110.2617032 -0.591608E-01 0.201E-01 0.02 1.0 T 35 -110.2640010 -0.229779E-02 0.159E-01 0.01 1.0 T 36 -110.2590219 0.497906E-02 0.238E-01 0.01 1.0 T 37 -110.2668026 -0.778073E-02 0.899E-02 0.02 1.0 T 38 -110.2657430 0.105961E-02 0.122E-01 0.02 1.0 T 39 -110.2674959 -0.175288E-02 0.571E-02 0.02 1.0 T 40 -110.2665033 0.992594E-03 0.962E-02 0.02 1.0 T 41 -110.2671189 -0.615624E-03 0.748E-02 0.02 1.0 T 42 -110.2679781 -0.859150E-03 0.135E-02 0.02 1.1 T 43 -110.2678430 0.135029E-03 0.316E-02 0.02 1.0 T 44 -110.2679913 -0.148286E-03 0.807E-03 0.02 1.8 T 45 -110.2679819 0.943025E-05 0.112E-02 0.02 1.3 T 46 -110.2678786 0.103262E-03 0.280E-02 0.02 1.0 T 47 -110.2679948 -0.116136E-03 0.661E-03 0.02 2.1 T 48 -110.2679924 0.240117E-05 0.726E-03 0.02 1.9 T 49 -110.2679947 -0.236684E-05 0.622E-03 0.02 2.3 T 50 -110.2679998 -0.503812E-05 0.214E-03 0.02 6.6 T 51 -110.2679997 0.100343E-06 0.184E-03 0.02 7.7 T 52 -110.2680002 -0.521587E-06 0.349E-04 0.02 40.5 T 53 -110.2679993 0.896828E-06 0.242E-03 0.02 5.8 T 54 -110.2679993 0.121198E-07 0.240E-03 0.02 5.9 T 55 -110.2680000 -0.663028E-06 0.128E-03 0.02 11.0 T 56 -110.2680002 -0.250038E-06 0.244E-04 0.02 57.9 T SCC iter. ... 0 min, 1.710 sec gradient ... 0 min, 0.143 sec * total energy : -110.2421714 Eh change 0.5221708E-02 Eh gradient norm : 0.0135754 Eh/α predicted -0.8381382E-03 (-116.05%) displ. norm : 0.6487532 α lambda -0.4773563E-02 maximum displ.: 0.1814677 α in ANC's #19, #20, #17, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.3994973 -0.109399E+03 0.244E+00 0.00 0.0 T 2 10.9856899 0.120385E+03 0.188E+01 0.05 1.0 T 3 -102.7268701 -0.113713E+03 0.871E+00 0.08 1.0 T 4 -100.7123835 0.201449E+01 0.857E+00 0.13 1.0 T 5 -102.9543869 -0.224200E+01 0.661E+00 0.08 1.0 T 6 -106.4086501 -0.345426E+01 0.569E+00 0.01 1.0 T 7 -104.1274059 0.228124E+01 0.746E+00 0.09 1.0 T 8 -105.3820215 -0.125462E+01 0.588E+00 0.04 1.0 T 9 -106.8959682 -0.151395E+01 0.491E+00 0.04 1.0 T 10 -106.7683684 0.127600E+00 0.475E+00 0.05 1.0 T 11 -108.6313363 -0.186297E+01 0.327E+00 0.02 1.0 T 12 -108.8064461 -0.175110E+00 0.334E+00 0.02 1.0 T 13 -108.7855689 0.208772E-01 0.313E+00 0.02 1.0 T 14 -109.3734291 -0.587860E+00 0.235E+00 0.02 1.0 T 15 -108.4693675 0.904062E+00 0.337E+00 0.02 1.0 T 16 -109.1511008 -0.681733E+00 0.271E+00 0.03 1.0 T 17 -106.5672207 0.258388E+01 0.542E+00 0.02 1.0 T 18 -108.1377062 -0.157049E+01 0.365E+00 0.02 1.0 T 19 -109.0463002 -0.908594E+00 0.273E+00 0.06 1.0 T 20 -110.0824814 -0.103618E+01 0.131E+00 0.03 1.0 T 21 -109.8695718 0.212910E+00 0.164E+00 0.03 1.0 T 22 -109.5023881 0.367184E+00 0.213E+00 0.04 1.0 T 23 -110.1573768 -0.654989E+00 0.839E-01 0.03 1.0 T 24 -109.5011812 0.656196E+00 0.231E+00 0.00 1.0 T 25 -108.8148346 0.686347E+00 0.323E+00 0.02 1.0 T 26 -110.0180330 -0.120320E+01 0.131E+00 0.00 1.0 T 27 -110.0137418 0.429123E-02 0.128E+00 0.00 1.0 T 28 -110.2300041 -0.216262E+00 0.508E-01 0.02 1.0 T 29 -109.9884258 0.241578E+00 0.132E+00 0.04 1.0 T 30 -110.2331839 -0.244758E+00 0.507E-01 0.01 1.0 T 31 -110.0909194 0.142264E+00 0.999E-01 0.04 1.0 T 32 -110.1743367 -0.834174E-01 0.699E-01 0.00 1.0 T 33 -110.1208960 0.534408E-01 0.931E-01 0.03 1.0 T 34 -110.1520525 -0.311566E-01 0.823E-01 0.03 1.0 T 35 -110.1722721 -0.202195E-01 0.745E-01 0.03 1.0 T 36 -110.2486308 -0.763587E-01 0.225E-01 0.02 1.0 T 37 -110.2524105 -0.377977E-02 0.117E-01 0.02 1.0 T 38 -110.2519647 0.445835E-03 0.114E-01 0.01 1.0 T 39 -110.2447200 0.724471E-02 0.235E-01 0.01 1.0 T 40 -110.2533544 -0.863437E-02 0.697E-02 0.02 1.0 T 41 -110.2529482 0.406127E-03 0.765E-02 0.02 1.0 T 42 -110.2485898 0.435841E-02 0.189E-01 0.01 1.0 T 43 -110.2497953 -0.120543E-02 0.160E-01 0.01 1.0 T 44 -110.2464416 0.335367E-02 0.215E-01 0.01 1.0 T 45 -110.2536388 -0.719724E-02 0.267E-02 0.02 1.0 T 46 -110.2536074 0.314710E-04 0.285E-02 0.02 1.0 T 47 -110.2533971 0.210284E-03 0.456E-02 0.02 1.0 T 48 -110.2535474 -0.150362E-03 0.346E-02 0.02 1.0 T 49 -110.2536465 -0.990418E-04 0.225E-02 0.02 1.0 T 50 -110.2536327 0.137653E-04 0.246E-02 0.02 1.0 T 51 -110.2536785 -0.458228E-04 0.161E-02 0.02 1.0 T 52 -110.2536629 0.156284E-04 0.192E-02 0.02 1.0 T 53 -110.2536906 -0.276614E-04 0.123E-02 0.02 1.2 T 54 -110.2536956 -0.508753E-05 0.108E-02 0.02 1.3 T 55 -110.2537069 -0.112920E-04 0.605E-03 0.02 2.3 T 56 -110.2537123 -0.535351E-05 0.178E-03 0.02 7.9 T 57 -110.2537122 0.128104E-06 0.171E-03 0.02 8.3 T 58 -110.2537003 0.118949E-04 0.894E-03 0.02 1.6 T 59 -110.2537086 -0.831038E-05 0.506E-03 0.02 2.8 T 60 -110.2537125 -0.388846E-05 0.103E-03 0.02 13.7 T 61 -110.2537126 -0.108138E-06 0.542E-04 0.02 26.1 T 62 -110.2537122 0.344867E-06 0.156E-03 0.02 9.0 T 63 -110.2537124 -0.127901E-06 0.128E-03 0.02 11.0 T 64 -110.2537126 -0.242870E-06 0.288E-04 0.02 49.1 T SCC iter. ... 0 min, 1.790 sec gradient ... 0 min, 0.147 sec * total energy : -110.2286088 Eh change 0.1356261E-01 Eh gradient norm : 0.0101363 Eh/α predicted -0.3391409E-02 (-125.01%) displ. norm : 0.6697328 α lambda -0.3302330E-02 maximum displ.: 0.2307216 α in ANC's #60, #19, #17, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.5480953 -0.109548E+03 0.234E+00 0.00 0.0 T 2 -1.2040240 0.108344E+03 0.182E+01 0.06 1.0 T 3 -101.5645328 -0.100361E+03 0.934E+00 0.05 1.0 T 4 -100.8229185 0.741614E+00 0.810E+00 0.10 1.0 T 5 -103.2369290 -0.241401E+01 0.713E+00 0.01 1.0 T 6 -106.9089577 -0.367203E+01 0.443E+00 0.04 1.0 T 7 -105.9638849 0.945073E+00 0.612E+00 0.05 1.0 T 8 -108.2424149 -0.227853E+01 0.431E+00 0.04 1.0 T 9 -108.7478445 -0.505430E+00 0.381E+00 0.00 1.0 T 10 -108.7122932 0.355513E-01 0.352E+00 0.00 1.0 T 11 -108.1448356 0.567458E+00 0.358E+00 0.03 1.0 T 12 -105.8741813 0.227065E+01 0.604E+00 0.00 1.0 T 13 -108.7149714 -0.284079E+01 0.370E+00 0.00 1.0 T 14 -109.6317785 -0.916807E+00 0.237E+00 0.00 1.0 T 15 -106.4897957 0.314198E+01 0.562E+00 0.01 1.0 T 16 -108.1387859 -0.164899E+01 0.330E+00 0.03 1.0 T 17 -109.8598930 -0.172111E+01 0.172E+00 0.00 1.0 T 18 -110.1539946 -0.294102E+00 0.971E-01 0.00 1.0 T 19 -109.2618000 0.892195E+00 0.240E+00 0.02 1.0 T 20 -109.6379787 -0.376179E+00 0.196E+00 0.01 1.0 T 21 -110.2031759 -0.565197E+00 0.613E-01 0.00 1.0 T 22 -110.1455067 0.576692E-01 0.929E-01 0.01 1.0 T 23 -109.9106047 0.234902E+00 0.150E+00 0.00 1.0 T 24 -110.1641757 -0.253571E+00 0.847E-01 0.00 1.0 T 25 -110.0310296 0.133146E+00 0.123E+00 0.03 1.0 T 26 -109.9152015 0.115828E+00 0.150E+00 0.03 1.0 T 27 -110.1730772 -0.257876E+00 0.898E-01 0.01 1.0 T 28 -109.7480505 0.425027E+00 0.181E+00 0.00 1.0 T 29 -109.8354797 -0.874292E-01 0.166E+00 0.00 1.0 T 30 -110.1847948 -0.349315E+00 0.715E-01 0.01 1.0 T 31 -110.2161440 -0.313492E-01 0.512E-01 0.01 1.0 T 32 -110.0860507 0.130093E+00 0.106E+00 0.00 1.0 T 33 -110.2034930 -0.117442E+00 0.565E-01 0.01 1.0 T 34 -110.2378968 -0.344038E-01 0.283E-01 0.02 1.0 T 35 -110.2424239 -0.452712E-02 0.278E-01 0.01 1.0 T 36 -110.2436322 -0.120823E-02 0.222E-01 0.02 1.0 T 37 -110.2290408 0.145914E-01 0.350E-01 0.02 1.0 T 38 -110.2460735 -0.170327E-01 0.146E-01 0.01 1.0 T 39 -110.2303292 0.157443E-01 0.338E-01 0.02 1.0 T 40 -110.2460152 -0.156860E-01 0.142E-01 0.01 1.0 T 41 -110.2477926 -0.177737E-02 0.840E-02 0.01 1.0 T 42 -110.2447518 0.304081E-02 0.160E-01 0.01 1.0 T 43 -110.2486048 -0.385309E-02 0.341E-02 0.01 1.0 T 44 -110.2443773 0.422753E-02 0.172E-01 0.01 1.0 T 45 -110.2482326 -0.385532E-02 0.642E-02 0.01 1.0 T 46 -110.2487334 -0.500769E-03 0.136E-02 0.01 1.0 T 47 -110.2484740 0.259382E-03 0.416E-02 0.01 1.0 T 48 -110.2486982 -0.224137E-03 0.243E-02 0.01 1.0 T 49 -110.2486263 0.718825E-04 0.278E-02 0.01 1.0 T 50 -110.2487333 -0.107037E-03 0.106E-02 0.01 1.3 T 51 -110.2487176 0.157505E-04 0.136E-02 0.01 1.0 T 52 -110.2487203 -0.278990E-05 0.133E-02 0.01 1.1 T 53 -110.2487411 -0.207302E-04 0.732E-03 0.01 1.9 T 54 -110.2487461 -0.506144E-05 0.544E-03 0.01 2.6 T 55 -110.2487390 0.712014E-05 0.808E-03 0.01 1.7 T 56 -110.2487486 -0.961984E-05 0.197E-03 0.01 7.2 T 57 -110.2487481 0.529902E-06 0.259E-03 0.01 5.5 T 58 -110.2487491 -0.100448E-05 0.889E-04 0.01 15.9 T 59 -110.2487491 -0.286100E-07 0.799E-04 0.01 17.7 T 60 -110.2487492 -0.838835E-07 0.308E-04 0.01 46.0 T SCC iter. ... 0 min, 1.845 sec gradient ... 0 min, 0.147 sec * total energy : -110.2229272 Eh change 0.5681585E-02 Eh gradient norm : 0.0097292 Eh/α predicted -0.2391819E-02 (-142.10%) displ. norm : 0.3356933 α lambda -0.1138503E-02 maximum displ.: 0.0944670 α in ANC's #17, #19, #27, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.0220196 -0.110022E+03 0.139E+00 0.00 0.0 T 2 -84.3710554 0.256510E+02 0.111E+01 0.10 1.0 T 3 -101.8975216 -0.175265E+02 0.852E+00 0.10 1.0 T 4 -103.8849194 -0.198740E+01 0.747E+00 0.07 1.0 T 5 -106.7136809 -0.282876E+01 0.484E+00 0.02 1.0 T 6 -106.4397710 0.273910E+00 0.482E+00 0.05 1.0 T 7 -108.3753908 -0.193562E+01 0.448E+00 0.02 1.0 T 8 -108.7678254 -0.392435E+00 0.358E+00 0.00 1.0 T 9 -109.2021371 -0.434312E+00 0.290E+00 0.02 1.0 T 10 -109.0252256 0.176911E+00 0.338E+00 0.03 1.0 T 11 -108.6680220 0.357204E+00 0.312E+00 0.01 1.0 T 12 -110.0308656 -0.136284E+01 0.144E+00 0.00 1.0 T 13 -109.6173525 0.413513E+00 0.205E+00 0.02 1.0 T 14 -110.1246609 -0.507308E+00 0.104E+00 0.00 1.0 T 15 -110.1543436 -0.296827E-01 0.918E-01 0.00 1.0 T 16 -109.8240618 0.330282E+00 0.175E+00 0.03 1.0 T 17 -110.0141523 -0.190090E+00 0.155E+00 0.00 1.0 T 18 -110.1248726 -0.110720E+00 0.111E+00 0.00 1.0 T 19 -110.1938828 -0.690102E-01 0.753E-01 0.00 1.0 T 20 -110.2045628 -0.106800E-01 0.610E-01 0.00 1.0 T 21 -110.2049376 -0.374771E-03 0.608E-01 0.00 1.0 T 22 -110.1975738 0.736377E-02 0.575E-01 0.00 1.0 T 23 -110.1976656 -0.918100E-04 0.575E-01 0.00 1.0 T 24 -110.1943788 0.328682E-02 0.585E-01 0.00 1.0 T 25 -109.9089192 0.285460E+00 0.154E+00 0.00 1.0 T 26 -110.1675148 -0.258596E+00 0.831E-01 0.00 1.0 T 27 -110.1395532 0.279616E-01 0.875E-01 0.00 1.0 T 28 -110.1140355 0.255177E-01 0.962E-01 0.02 1.0 T 29 -110.2140322 -0.999967E-01 0.546E-01 0.00 1.0 T 30 -110.2236897 -0.965746E-02 0.431E-01 0.00 1.0 T 31 -110.2339042 -0.102145E-01 0.221E-01 0.00 1.0 T 32 -110.2391495 -0.524538E-02 0.141E-01 0.00 1.0 T 33 -110.2384244 0.725109E-03 0.158E-01 0.00 1.0 T 34 -110.2190341 0.193903E-01 0.382E-01 0.01 1.0 T 35 -110.2044378 0.145963E-01 0.480E-01 0.01 1.0 T 36 -110.2409912 -0.365534E-01 0.105E-01 0.00 1.0 T 37 -110.2362187 0.477255E-02 0.212E-01 0.00 1.0 T 38 -110.2409917 -0.477300E-02 0.974E-02 0.00 1.0 T 39 -110.2420337 -0.104199E-02 0.580E-02 0.00 1.0 T 40 -110.2421487 -0.115062E-03 0.497E-02 0.00 1.0 T 41 -110.2420174 0.131293E-03 0.533E-02 0.00 1.0 T 42 -110.2423336 -0.316212E-03 0.229E-02 0.00 1.0 T 43 -110.2423727 -0.390931E-04 0.139E-02 0.00 1.0 T 44 -110.2423899 -0.171281E-04 0.112E-02 0.00 1.3 T 45 -110.2423981 -0.823562E-05 0.605E-03 0.00 2.3 T 46 -110.2423812 0.168768E-04 0.116E-02 0.00 1.2 T 47 -110.2423977 -0.164606E-04 0.540E-03 0.00 2.6 T 48 -110.2424018 -0.410783E-05 0.236E-03 0.00 6.0 T 49 -110.2423970 0.476922E-05 0.609E-03 0.00 2.3 T 50 -110.2423957 0.129120E-05 0.692E-03 0.00 2.0 T 51 -110.2424010 -0.530316E-05 0.308E-03 0.00 4.6 T 52 -110.2423999 0.115317E-05 0.366E-03 0.00 3.9 T 53 -110.2424009 -0.104118E-05 0.280E-03 0.00 5.0 T 54 -110.2424018 -0.838559E-06 0.163E-03 0.00 8.7 T 55 -110.2424022 -0.399524E-06 0.592E-04 0.00 23.9 T 56 -110.2424022 -0.335784E-07 0.440E-04 0.00 32.1 T SCC iter. ... 0 min, 1.501 sec gradient ... 0 min, 0.160 sec * total energy : -110.2160098 Eh change 0.6917438E-02 Eh gradient norm : 0.0096785 Eh/α predicted -0.6334452E-03 (-109.16%) displ. norm : 0.4799371 α lambda -0.1714874E-02 maximum displ.: 0.1308560 α in ANC's #17, #19, #59, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.9473483 -0.109947E+03 0.170E+00 0.00 0.0 T 2 -89.2028486 0.207445E+02 0.122E+01 0.08 1.0 T 3 -103.3704606 -0.141676E+02 0.812E+00 0.05 1.0 T 4 -104.8721837 -0.150172E+01 0.646E+00 0.03 1.0 T 5 -104.3382036 0.533980E+00 0.725E+00 0.10 1.0 T 6 -105.3076220 -0.969418E+00 0.548E+00 0.04 1.0 T 7 -106.2477884 -0.940166E+00 0.596E+00 0.03 1.0 T 8 -107.7693039 -0.152152E+01 0.379E+00 0.02 1.0 T 9 -107.7028939 0.664101E-01 0.480E+00 0.00 1.0 T 10 -108.7438749 -0.104098E+01 0.321E+00 0.03 1.0 T 11 -109.3186100 -0.574735E+00 0.255E+00 0.04 1.0 T 12 -109.6840234 -0.365413E+00 0.212E+00 0.02 1.0 T 13 -108.4122721 0.127175E+01 0.333E+00 0.03 1.0 T 14 -108.1664529 0.245819E+00 0.389E+00 0.04 1.0 T 15 -109.5310152 -0.136456E+01 0.262E+00 0.00 1.0 T 16 -109.4011112 0.129904E+00 0.252E+00 0.00 1.0 T 17 -110.1021573 -0.701046E+00 0.102E+00 0.00 1.0 T 18 -109.9282429 0.173914E+00 0.138E+00 0.02 1.0 T 19 -109.8085543 0.119689E+00 0.167E+00 0.02 1.0 T 20 -109.9690145 -0.160460E+00 0.129E+00 0.02 1.0 T 21 -110.2176520 -0.248637E+00 0.375E-01 0.00 1.0 T 22 -110.1780892 0.395628E-01 0.652E-01 0.00 1.0 T 23 -110.1857991 -0.770986E-02 0.615E-01 0.00 1.0 T 24 -110.1786989 0.710022E-02 0.651E-01 0.00 1.0 T 25 -110.1846021 -0.590320E-02 0.599E-01 0.00 1.0 T 26 -110.2104740 -0.258719E-01 0.449E-01 0.00 1.0 T 27 -110.2109547 -0.480729E-03 0.447E-01 0.00 1.0 T 28 -110.1796325 0.313222E-01 0.690E-01 0.01 1.0 T 29 -110.1994752 -0.198426E-01 0.540E-01 0.00 1.0 T 30 -110.2110212 -0.115460E-01 0.431E-01 0.00 1.0 T 31 -110.2096456 0.137557E-02 0.404E-01 0.01 1.0 T 32 -110.2280964 -0.184508E-01 0.145E-01 0.00 1.0 T 33 -110.2289905 -0.894111E-03 0.114E-01 0.00 1.0 T 34 -110.2293514 -0.360896E-03 0.890E-02 0.00 1.0 T 35 -110.2284988 0.852616E-03 0.104E-01 0.00 1.0 T 36 -110.2300244 -0.152568E-02 0.376E-02 0.00 1.0 T 37 -110.2297449 0.279497E-03 0.605E-02 0.00 1.0 T 38 -110.2300281 -0.283108E-03 0.380E-02 0.00 1.0 T 39 -110.2300987 -0.706176E-04 0.270E-02 0.00 1.0 T 40 -110.2301267 -0.280145E-04 0.259E-02 0.00 1.0 T 41 -110.2301619 -0.352486E-04 0.179E-02 0.00 1.0 T 42 -110.2301651 -0.312006E-05 0.139E-02 0.00 1.0 T 43 -110.2301928 -0.277375E-04 0.537E-03 0.00 2.6 T 44 -110.2301935 -0.702203E-06 0.456E-03 0.00 3.1 T 45 -110.2301855 0.796281E-05 0.988E-03 0.00 1.4 T 46 -110.2301882 -0.271755E-05 0.753E-03 0.00 1.9 T 47 -110.2301932 -0.493737E-05 0.468E-03 0.00 3.0 T 48 -110.2301922 0.103330E-05 0.537E-03 0.00 2.6 T 49 -110.2301960 -0.388326E-05 0.881E-04 0.00 16.1 T 50 -110.2301922 0.386247E-05 0.506E-03 0.00 2.8 T 51 -110.2301947 -0.254682E-05 0.288E-03 0.00 4.9 T 52 -110.2301959 -0.121825E-05 0.125E-03 0.00 11.3 T 53 -110.2301960 -0.110135E-06 0.720E-04 0.00 19.6 T 54 -110.2301958 0.235633E-06 0.146E-03 0.00 9.7 T 55 -110.2301961 -0.271040E-06 0.380E-04 0.00 37.2 T SCC iter. ... 0 min, 1.664 sec gradient ... 0 min, 0.147 sec * total energy : -110.2033595 Eh change 0.1265031E-01 Eh gradient norm : 0.0086393 Eh/α predicted -0.1054941E-02 (-108.34%) displ. norm : 0.6340521 α lambda -0.2276575E-02 maximum displ.: 0.1704138 α in ANC's #17, #19, #38, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.7287869 -0.109729E+03 0.214E+00 0.01 0.0 T 2 -90.4102909 0.193185E+02 0.126E+01 0.23 1.0 T 3 -96.8712407 -0.646095E+01 0.102E+01 0.18 1.0 T 4 -102.6775258 -0.580629E+01 0.718E+00 0.05 1.0 T 5 -102.3861407 0.291385E+00 0.860E+00 0.05 1.0 T 6 -104.0150103 -0.162887E+01 0.738E+00 0.03 1.0 T 7 -105.6660238 -0.165101E+01 0.605E+00 0.04 1.0 T 8 -108.6472308 -0.298121E+01 0.376E+00 0.00 1.0 T 9 -105.1195608 0.352767E+01 0.638E+00 0.01 1.0 T 10 -109.6019336 -0.448237E+01 0.247E+00 0.03 1.0 T 11 -109.0907895 0.511144E+00 0.299E+00 0.05 1.0 T 12 -107.8294986 0.126129E+01 0.428E+00 0.03 1.0 T 13 -109.3562822 -0.152678E+01 0.244E+00 0.03 1.0 T 14 -109.8931593 -0.536877E+00 0.172E+00 0.00 1.0 T 15 -108.3062113 0.158695E+01 0.322E+00 0.01 1.0 T 16 -109.6860018 -0.137979E+01 0.230E+00 0.01 1.0 T 17 -109.6663587 0.196430E-01 0.193E+00 0.03 1.0 T 18 -109.2349876 0.431371E+00 0.251E+00 0.01 1.0 T 19 -109.7644268 -0.529439E+00 0.177E+00 0.04 1.0 T 20 -109.8618867 -0.974599E-01 0.162E+00 0.03 1.0 T 21 -109.7665933 0.952934E-01 0.174E+00 0.04 1.0 T 22 -110.1238205 -0.357227E+00 0.882E-01 0.02 1.0 T 23 -110.0713455 0.524750E-01 0.114E+00 0.00 1.0 T 24 -110.1468045 -0.754590E-01 0.774E-01 0.01 1.0 T 25 -110.1490606 -0.225609E-02 0.667E-01 0.00 1.0 T 26 -110.1244916 0.245689E-01 0.798E-01 0.00 1.0 T 27 -110.1727755 -0.482838E-01 0.533E-01 0.00 1.0 T 28 -110.2076487 -0.348733E-01 0.311E-01 0.01 1.0 T 29 -110.1995585 0.809022E-02 0.331E-01 0.01 1.0 T 30 -110.1801867 0.193718E-01 0.585E-01 0.01 1.0 T 31 -110.1808965 -0.709822E-03 0.571E-01 0.01 1.0 T 32 -110.1963986 -0.155021E-01 0.419E-01 0.01 1.0 T 33 -110.1932642 0.313441E-02 0.391E-01 0.01 1.0 T 34 -110.2161826 -0.229184E-01 0.143E-01 0.01 1.0 T 35 -110.2166927 -0.510101E-03 0.116E-01 0.01 1.0 T 36 -110.2092388 0.745387E-02 0.249E-01 0.01 1.0 T 37 -110.2008464 0.839238E-02 0.337E-01 0.01 1.0 T 38 -110.2174718 -0.166254E-01 0.863E-02 0.01 1.0 T 39 -110.2089201 0.855173E-02 0.239E-01 0.01 1.0 T 40 -110.2180966 -0.917654E-02 0.334E-02 0.01 1.0 T 41 -110.2180455 0.511384E-04 0.390E-02 0.01 1.0 T 42 -110.2172283 0.817149E-03 0.788E-02 0.01 1.0 T 43 -110.2178974 -0.669069E-03 0.448E-02 0.01 1.0 T 44 -110.2181071 -0.209740E-03 0.312E-02 0.01 1.0 T 45 -110.2181802 -0.730890E-04 0.196E-02 0.01 1.0 T 46 -110.2180562 0.124014E-03 0.328E-02 0.01 1.0 T 47 -110.2182120 -0.155749E-03 0.722E-03 0.01 2.0 T 48 -110.2181506 0.613485E-04 0.210E-02 0.01 1.0 T 49 -110.2181689 -0.183104E-04 0.179E-02 0.01 1.0 T 50 -110.2182160 -0.470519E-04 0.586E-03 0.01 2.4 T 51 -110.2182180 -0.203795E-05 0.340E-03 0.01 4.2 T 52 -110.2182168 0.122932E-05 0.451E-03 0.01 3.1 T 53 -110.2182151 0.171592E-05 0.564E-03 0.01 2.5 T 54 -110.2182176 -0.249032E-05 0.408E-03 0.01 3.5 T 55 -110.2182199 -0.232708E-05 0.121E-03 0.01 11.6 T 56 -110.2182196 0.310043E-06 0.168E-03 0.01 8.4 T 57 -110.2182200 -0.456815E-06 0.371E-04 0.01 38.1 T 58 -110.2182200 -0.859878E-08 0.297E-04 0.01 47.6 T SCC iter. ... 0 min, 1.797 sec gradient ... 0 min, 0.149 sec * total energy : -110.1911929 Eh change 0.1216658E-01 Eh gradient norm : 0.0075416 Eh/α predicted -0.1595910E-02 (-113.12%) displ. norm : 0.6877047 α lambda -0.1920016E-02 maximum displ.: 0.2005567 α in ANC's #17, #19, #38, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.6940845 -0.109694E+03 0.215E+00 0.00 0.0 T 2 -89.4506467 0.202434E+02 0.127E+01 0.19 1.0 T 3 -98.2695393 -0.881889E+01 0.979E+00 0.05 1.0 T 4 -102.8790580 -0.460952E+01 0.720E+00 0.03 1.0 T 5 -103.1068287 -0.227771E+00 0.807E+00 0.01 1.0 T 6 -103.9121656 -0.805337E+00 0.738E+00 0.02 1.0 T 7 -105.5025752 -0.159041E+01 0.624E+00 0.10 1.0 T 8 -108.7281627 -0.322559E+01 0.384E+00 0.00 1.0 T 9 -105.8639091 0.286425E+01 0.655E+00 0.02 1.0 T 10 -108.2781060 -0.241420E+01 0.333E+00 0.00 1.0 T 11 -108.1254316 0.152674E+00 0.381E+00 0.03 1.0 T 12 -108.1121225 0.133091E-01 0.360E+00 0.04 1.0 T 13 -109.7558040 -0.164368E+01 0.214E+00 0.00 1.0 T 14 -109.7928340 -0.370300E-01 0.200E+00 0.01 1.0 T 15 -110.0750918 -0.282258E+00 0.110E+00 0.02 1.0 T 16 -108.9788143 0.109628E+01 0.295E+00 0.01 1.0 T 17 -110.1212483 -0.114243E+01 0.940E-01 0.02 1.0 T 18 -109.8574459 0.263802E+00 0.174E+00 0.02 1.0 T 19 -109.8355360 0.219099E-01 0.172E+00 0.03 1.0 T 20 -109.8523105 -0.167745E-01 0.162E+00 0.03 1.0 T 21 -110.0625687 -0.210258E+00 0.106E+00 0.02 1.0 T 22 -110.2028829 -0.140314E+00 0.321E-01 0.01 1.0 T 23 -110.2032155 -0.332573E-03 0.314E-01 0.01 1.0 T 24 -110.2085505 -0.533502E-02 0.214E-01 0.02 1.0 T 25 -110.1217064 0.868441E-01 0.761E-01 0.00 1.0 T 26 -110.2095984 -0.878920E-01 0.172E-01 0.01 1.0 T 27 -110.1945553 0.150431E-01 0.342E-01 0.02 1.0 T 28 -110.1994607 -0.490541E-02 0.307E-01 0.02 1.0 T 29 -110.2062253 -0.676466E-02 0.223E-01 0.02 1.0 T 30 -110.2114654 -0.524001E-02 0.123E-01 0.02 1.0 T 31 -110.2082251 0.324024E-02 0.220E-01 0.01 1.0 T 32 -110.2110380 -0.281284E-02 0.144E-01 0.01 1.0 T 33 -110.2121798 -0.114187E-02 0.102E-01 0.01 1.0 T 34 -110.2124952 -0.315374E-03 0.881E-02 0.01 1.0 T 35 -110.2116362 0.858957E-03 0.108E-01 0.02 1.0 T 36 -110.2128090 -0.117279E-02 0.667E-02 0.02 1.0 T 37 -110.2122680 0.540997E-03 0.984E-02 0.02 1.0 T 38 -110.2130835 -0.815445E-03 0.499E-02 0.01 1.0 T 39 -110.2130367 0.467524E-04 0.513E-02 0.01 1.0 T 40 -110.2129050 0.131731E-03 0.518E-02 0.01 1.0 T 41 -110.2132943 -0.389287E-03 0.196E-02 0.01 1.0 T 42 -110.2133468 -0.525011E-04 0.572E-03 0.01 2.5 T 43 -110.2133162 0.305827E-04 0.161E-02 0.01 1.0 T 44 -110.2133451 -0.288874E-04 0.574E-03 0.01 2.5 T 45 -110.2133483 -0.320397E-05 0.268E-03 0.01 5.3 T 46 -110.2133308 0.175227E-04 0.115E-02 0.01 1.2 T 47 -110.2133359 -0.513302E-05 0.918E-03 0.01 1.5 T 48 -110.2133450 -0.911061E-05 0.597E-03 0.01 2.4 T 49 -110.2133488 -0.375835E-05 0.281E-03 0.01 5.0 T 50 -110.2133495 -0.767919E-06 0.149E-03 0.01 9.5 T 51 -110.2133495 0.386115E-07 0.130E-03 0.01 10.9 T 52 -110.2133495 -0.160513E-07 0.121E-03 0.01 11.7 T 53 -110.2133497 -0.178740E-06 0.665E-04 0.01 21.3 T 54 -110.2133497 -0.441105E-07 0.357E-04 0.01 39.6 T SCC iter. ... 0 min, 1.735 sec gradient ... 0 min, 0.166 sec * total energy : -110.1861358 Eh change 0.5057130E-02 Eh gradient norm : 0.0075460 Eh/α predicted -0.1414043E-02 (-127.96%) displ. norm : 0.7297075 α lambda -0.1960852E-02 maximum displ.: 0.2333350 α in ANC's #17, #19, #38, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.7664667 -0.109766E+03 0.210E+00 0.01 0.0 T 2 -88.4207847 0.213457E+02 0.124E+01 0.06 1.0 T 3 -100.5428890 -0.121221E+02 0.913E+00 0.03 1.0 T 4 -103.1155791 -0.257269E+01 0.863E+00 0.04 1.0 T 5 -103.4362420 -0.320663E+00 0.645E+00 0.04 1.0 T 6 -103.9669268 -0.530685E+00 0.736E+00 0.09 1.0 T 7 -106.5714066 -0.260448E+01 0.566E+00 0.02 1.0 T 8 -108.8768995 -0.230549E+01 0.365E+00 0.00 1.0 T 9 -108.2694687 0.607431E+00 0.431E+00 0.02 1.0 T 10 -109.0715942 -0.802125E+00 0.318E+00 0.01 1.0 T 11 -108.3208070 0.750787E+00 0.394E+00 0.02 1.0 T 12 -108.0797790 0.241028E+00 0.368E+00 0.02 1.0 T 13 -108.6570707 -0.577292E+00 0.381E+00 0.02 1.0 T 14 -109.1356823 -0.478612E+00 0.323E+00 0.01 1.0 T 15 -108.4090794 0.726603E+00 0.406E+00 0.00 1.0 T 16 -109.3137036 -0.904624E+00 0.309E+00 0.02 1.0 T 17 -109.7602780 -0.446574E+00 0.227E+00 0.00 1.0 T 18 -109.7142624 0.460157E-01 0.206E+00 0.00 1.0 T 19 -110.1263869 -0.412125E+00 0.117E+00 0.00 1.0 T 20 -110.1194698 0.691705E-02 0.106E+00 0.01 1.0 T 21 -110.1790508 -0.595810E-01 0.801E-01 0.00 1.0 T 22 -110.0937966 0.852542E-01 0.116E+00 0.01 1.0 T 23 -110.0037267 0.900699E-01 0.143E+00 0.01 1.0 T 24 -109.8900498 0.113677E+00 0.176E+00 0.00 1.0 T 25 -109.8633463 0.267035E-01 0.179E+00 0.00 1.0 T 26 -109.9474229 -0.840766E-01 0.151E+00 0.01 1.0 T 27 -110.1888688 -0.241446E+00 0.534E-01 0.01 1.0 T 28 -110.2002413 -0.113725E-01 0.472E-01 0.01 1.0 T 29 -110.1940681 0.617319E-02 0.409E-01 0.01 1.0 T 30 -110.2036875 -0.961934E-02 0.323E-01 0.01 1.0 T 31 -110.2001148 0.357261E-02 0.332E-01 0.00 1.0 T 32 -110.2105091 -0.103943E-01 0.233E-01 0.01 1.0 T 33 -110.2120720 -0.156284E-02 0.182E-01 0.01 1.0 T 34 -110.2125095 -0.437480E-03 0.205E-01 0.01 1.0 T 35 -110.2119989 0.510604E-03 0.224E-01 0.01 1.0 T 36 -110.2150566 -0.305777E-02 0.970E-02 0.01 1.0 T 37 -110.2145162 0.540390E-03 0.112E-01 0.01 1.0 T 38 -110.2140460 0.470270E-03 0.120E-01 0.01 1.0 T 39 -110.2160300 -0.198406E-02 0.384E-02 0.01 1.0 T 40 -110.2158857 0.144276E-03 0.608E-02 0.01 1.0 T 41 -110.2158754 0.103625E-04 0.523E-02 0.01 1.0 T 42 -110.2156114 0.263936E-03 0.654E-02 0.01 1.0 T 43 -110.2152944 0.317082E-03 0.789E-02 0.01 1.0 T 44 -110.2155724 -0.278029E-03 0.650E-02 0.01 1.0 T 45 -110.2160814 -0.509049E-03 0.279E-02 0.01 1.0 T 46 -110.2160379 0.435133E-04 0.340E-02 0.01 1.0 T 47 -110.2161278 -0.898254E-04 0.195E-02 0.01 1.0 T 48 -110.2160948 0.329777E-04 0.269E-02 0.01 1.0 T 49 -110.2161618 -0.670605E-04 0.529E-03 0.01 2.7 T 50 -110.2161636 -0.175150E-05 0.317E-03 0.01 4.5 T 51 -110.2161500 0.135848E-04 0.120E-02 0.01 1.2 T 52 -110.2161602 -0.101791E-04 0.609E-03 0.01 2.3 T 53 -110.2161597 0.494488E-06 0.550E-03 0.01 2.6 T 54 -110.2161588 0.856454E-06 0.585E-03 0.01 2.4 T 55 -110.2161639 -0.506883E-05 0.163E-03 0.01 8.7 T 56 -110.2161638 0.129245E-06 0.249E-03 0.01 5.7 T 57 -110.2161642 -0.434654E-06 0.968E-04 0.01 14.6 T 58 -110.2161643 -0.471790E-07 0.687E-04 0.01 20.6 T SCC iter. ... 0 min, 1.969 sec gradient ... 0 min, 0.144 sec * total energy : -110.1891138 Eh change -0.2978046E-02 Eh gradient norm : 0.0078134 Eh/α predicted -0.1502485E-02 ( -49.55%) displ. norm : 0.7662962 α lambda -0.1937093E-02 maximum displ.: 0.2568125 α in ANC's #17, #19, #38, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.8168208 -0.109817E+03 0.197E+00 0.01 0.0 T 2 -79.4417121 0.303751E+02 0.131E+01 0.04 1.0 T 3 -98.4371362 -0.189954E+02 0.947E+00 0.04 1.0 T 4 -102.5029596 -0.406582E+01 0.898E+00 0.02 1.0 T 5 -103.8856434 -0.138268E+01 0.634E+00 0.02 1.0 T 6 -104.0607073 -0.175064E+00 0.748E+00 0.02 1.0 T 7 -107.9992278 -0.393852E+01 0.432E+00 0.05 1.0 T 8 -105.7862316 0.221300E+01 0.601E+00 0.01 1.0 T 9 -108.7045550 -0.291832E+01 0.374E+00 0.00 1.0 T 10 -106.6474234 0.205713E+01 0.557E+00 0.01 1.0 T 11 -107.5745497 -0.927126E+00 0.441E+00 0.02 1.0 T 12 -109.3934444 -0.181889E+01 0.270E+00 0.03 1.0 T 13 -108.7953999 0.598045E+00 0.294E+00 0.01 1.0 T 14 -109.6474697 -0.852070E+00 0.198E+00 0.00 1.0 T 15 -110.1578619 -0.510392E+00 0.996E-01 0.00 1.0 T 16 -110.1484284 0.943348E-02 0.927E-01 0.01 1.0 T 17 -110.1713954 -0.229670E-01 0.909E-01 0.00 1.0 T 18 -109.9035668 0.267829E+00 0.154E+00 0.01 1.0 T 19 -110.1169791 -0.213412E+00 0.935E-01 0.00 1.0 T 20 -110.1410452 -0.240661E-01 0.865E-01 0.01 1.0 T 21 -110.1834186 -0.423733E-01 0.663E-01 0.00 1.0 T 22 -110.2186910 -0.352725E-01 0.311E-01 0.00 1.0 T 23 -110.2181520 0.539075E-03 0.285E-01 0.00 1.0 T 24 -110.2164689 0.168303E-02 0.269E-01 0.00 1.0 T 25 -110.2093401 0.712885E-02 0.360E-01 0.01 1.0 T 26 -110.2145795 -0.523944E-02 0.343E-01 0.01 1.0 T 27 -110.2093150 0.526448E-02 0.399E-01 0.00 1.0 T 28 -110.2107780 -0.146298E-02 0.388E-01 0.00 1.0 T 29 -110.2183269 -0.754889E-02 0.267E-01 0.00 1.0 T 30 -110.2254047 -0.707775E-02 0.956E-02 0.01 1.0 T 31 -110.2204613 0.494339E-02 0.226E-01 0.00 1.0 T 32 -110.2232320 -0.277076E-02 0.148E-01 0.00 1.0 T 33 -110.2244810 -0.124901E-02 0.143E-01 0.00 1.0 T 34 -110.2251986 -0.717532E-03 0.113E-01 0.00 1.0 T 35 -110.2259251 -0.726517E-03 0.586E-02 0.01 1.0 T 36 -110.2253115 0.613568E-03 0.106E-01 0.01 1.0 T 37 -110.2253682 -0.566872E-04 0.925E-02 0.00 1.0 T 38 -110.2263524 -0.984180E-03 0.205E-02 0.00 1.0 T 39 -110.2263928 -0.403993E-04 0.835E-03 0.01 1.7 T 40 -110.2263745 0.182898E-04 0.139E-02 0.01 1.0 T 41 -110.2263872 -0.126785E-04 0.934E-03 0.01 1.5 T 42 -110.2263932 -0.597579E-05 0.757E-03 0.01 1.9 T 43 -110.2263609 0.322567E-04 0.165E-02 0.00 1.0 T 44 -110.2263885 -0.275541E-04 0.100E-02 0.01 1.4 T 45 -110.2263669 0.215720E-04 0.138E-02 0.01 1.0 T 46 -110.2263961 -0.292539E-04 0.398E-03 0.01 3.6 T 47 -110.2263960 0.117982E-06 0.418E-03 0.01 3.4 T 48 -110.2263940 0.202539E-05 0.518E-03 0.01 2.7 T 49 -110.2263971 -0.306019E-05 0.312E-03 0.01 4.5 T 50 -110.2263971 -0.593416E-07 0.294E-03 0.01 4.8 T 51 -110.2263975 -0.378955E-06 0.182E-03 0.01 7.8 T 52 -110.2263978 -0.337762E-06 0.101E-03 0.01 14.0 T 53 -110.2263978 0.166585E-07 0.119E-03 0.01 11.9 T 54 -110.2263979 -0.132829E-06 0.644E-04 0.01 21.9 T 55 -110.2263980 -0.149954E-07 0.410E-04 0.01 34.5 T SCC iter. ... 0 min, 1.518 sec gradient ... 0 min, 0.148 sec * total energy : -110.1992866 Eh change -0.1017277E-01 Eh gradient norm : 0.0084704 Eh/α predicted -0.1537297E-02 ( -84.89%) displ. norm : 0.6170103 α lambda -0.1701674E-02 maximum displ.: 0.2295516 α in ANC's #17, #19, #30, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.0918869 -0.110092E+03 0.132E+00 0.01 0.0 T 2 -97.1849372 0.129069E+02 0.108E+01 0.14 1.0 T 3 -104.7283274 -0.754339E+01 0.787E+00 0.02 1.0 T 4 -106.8691699 -0.214084E+01 0.489E+00 0.07 1.0 T 5 -103.8472121 0.302196E+01 0.752E+00 0.04 1.0 T 6 -107.9428925 -0.409568E+01 0.519E+00 0.03 1.0 T 7 -107.5983738 0.344519E+00 0.466E+00 0.01 1.0 T 8 -108.2050403 -0.606666E+00 0.351E+00 0.00 1.0 T 9 -109.5481242 -0.134308E+01 0.264E+00 0.00 1.0 T 10 -104.5995219 0.494860E+01 0.625E+00 0.04 1.0 T 11 -108.7325398 -0.413302E+01 0.338E+00 0.00 1.0 T 12 -109.3524024 -0.619863E+00 0.231E+00 0.00 1.0 T 13 -109.7052915 -0.352889E+00 0.192E+00 0.00 1.0 T 14 -109.9728103 -0.267519E+00 0.145E+00 0.00 1.0 T 15 -109.4636581 0.509152E+00 0.230E+00 0.00 1.0 T 16 -110.0203132 -0.556655E+00 0.129E+00 0.00 1.0 T 17 -110.1292702 -0.108957E+00 0.963E-01 0.00 1.0 T 18 -110.0548829 0.743873E-01 0.104E+00 0.00 1.0 T 19 -110.2143026 -0.159420E+00 0.392E-01 0.00 1.0 T 20 -110.1936465 0.206561E-01 0.579E-01 0.00 1.0 T 21 -110.1842509 0.939565E-02 0.636E-01 0.00 1.0 T 22 -110.1884733 -0.422247E-02 0.539E-01 0.00 1.0 T 23 -110.2044806 -0.160073E-01 0.399E-01 0.00 1.0 T 24 -110.2248238 -0.203431E-01 0.218E-01 0.01 1.0 T 25 -110.2126909 0.121328E-01 0.345E-01 0.00 1.0 T 26 -110.2259524 -0.132615E-01 0.205E-01 0.00 1.0 T 27 -110.2282054 -0.225293E-02 0.143E-01 0.01 1.0 T 28 -110.2269381 0.126726E-02 0.163E-01 0.00 1.0 T 29 -110.2293830 -0.244488E-02 0.881E-02 0.00 1.0 T 30 -110.2282665 0.111649E-02 0.123E-01 0.00 1.0 T 31 -110.2275637 0.702752E-03 0.133E-01 0.00 1.0 T 32 -110.2288164 -0.125261E-02 0.106E-01 0.00 1.0 T 33 -110.2295662 -0.749821E-03 0.803E-02 0.00 1.0 T 34 -110.2303042 -0.738062E-03 0.444E-02 0.00 1.0 T 35 -110.2304318 -0.127587E-03 0.380E-02 0.00 1.0 T 36 -110.2306037 -0.171891E-03 0.111E-02 0.00 1.3 T 37 -110.2303964 0.207326E-03 0.391E-02 0.00 1.0 T 38 -110.2304135 -0.171400E-04 0.378E-02 0.00 1.0 T 39 -110.2305659 -0.152363E-03 0.212E-02 0.00 1.0 T 40 -110.2305969 -0.309581E-04 0.131E-02 0.00 1.1 T 41 -110.2306067 -0.987299E-05 0.855E-03 0.00 1.7 T 42 -110.2306119 -0.515065E-05 0.608E-03 0.00 2.3 T 43 -110.2306023 0.955585E-05 0.956E-03 0.00 1.5 T 44 -110.2306058 -0.350447E-05 0.809E-03 0.00 1.7 T 45 -110.2306005 0.528357E-05 0.991E-03 0.00 1.4 T 46 -110.2306144 -0.138568E-04 0.378E-03 0.00 3.7 T 47 -110.2306164 -0.197785E-05 0.117E-03 0.00 12.1 T 48 -110.2306164 -0.801596E-08 0.124E-03 0.00 11.4 T 49 -110.2306163 0.129776E-06 0.151E-03 0.00 9.4 T 50 -110.2306165 -0.281360E-06 0.594E-04 0.00 23.8 T 51 -110.2306161 0.433502E-06 0.168E-03 0.00 8.4 T 52 -110.2306166 -0.450739E-06 0.203E-04 0.00 69.5 T SCC iter. ... 0 min, 1.331 sec gradient ... 0 min, 0.153 sec * total energy : -110.2037622 Eh change -0.4475629E-02 Eh gradient norm : 0.0100812 Eh/α predicted -0.1174756E-02 ( -73.75%) displ. norm : 0.5338756 α lambda -0.1935221E-02 maximum displ.: 0.2060552 α in ANC's #17, #30, #43, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.1516073 -0.110152E+03 0.101E+00 0.00 0.0 T 2 -101.0191897 0.913242E+01 0.887E+00 0.13 1.0 T 3 -99.2364454 0.178274E+01 0.937E+00 0.08 1.0 T 4 -108.1066873 -0.887024E+01 0.416E+00 0.05 1.0 T 5 -104.6144091 0.349228E+01 0.727E+00 0.03 1.0 T 6 -107.1297119 -0.251530E+01 0.470E+00 0.02 1.0 T 7 -105.7908483 0.133886E+01 0.630E+00 0.02 1.0 T 8 -108.3654620 -0.257461E+01 0.375E+00 0.00 1.0 T 9 -108.2172865 0.148176E+00 0.370E+00 0.01 1.0 T 10 -108.4046185 -0.187332E+00 0.326E+00 0.02 1.0 T 11 -109.3424528 -0.937834E+00 0.250E+00 0.03 1.0 T 12 -110.0993778 -0.756925E+00 0.107E+00 0.00 1.0 T 13 -110.0916624 0.771539E-02 0.102E+00 0.00 1.0 T 14 -110.1682399 -0.765775E-01 0.743E-01 0.00 1.0 T 15 -110.1176612 0.505786E-01 0.823E-01 0.00 1.0 T 16 -109.9814065 0.136255E+00 0.122E+00 0.00 1.0 T 17 -110.1189824 -0.137576E+00 0.861E-01 0.00 1.0 T 18 -110.0723535 0.466289E-01 0.952E-01 0.00 1.0 T 19 -110.2010381 -0.128685E+00 0.425E-01 0.01 1.0 T 20 -110.1796696 0.213685E-01 0.578E-01 0.01 1.0 T 21 -110.2037970 -0.241274E-01 0.373E-01 0.00 1.0 T 22 -110.2056048 -0.180783E-02 0.336E-01 0.01 1.0 T 23 -110.1932428 0.123620E-01 0.441E-01 0.01 1.0 T 24 -110.2120054 -0.187626E-01 0.249E-01 0.01 1.0 T 25 -110.2190696 -0.706415E-02 0.103E-01 0.01 1.0 T 26 -110.2167172 0.235236E-02 0.153E-01 0.01 1.0 T 27 -110.2195169 -0.279970E-02 0.603E-02 0.01 1.0 T 28 -110.2196560 -0.139091E-03 0.533E-02 0.00 1.0 T 29 -110.2196992 -0.431993E-04 0.493E-02 0.00 1.0 T 30 -110.2198784 -0.179239E-03 0.309E-02 0.00 1.0 T 31 -110.2198526 0.258517E-04 0.285E-02 0.01 1.0 T 32 -110.2199449 -0.923420E-04 0.221E-02 0.00 1.0 T 33 -110.2199282 0.166990E-04 0.227E-02 0.00 1.0 T 34 -110.2199709 -0.426898E-04 0.133E-02 0.00 1.1 T 35 -110.2199727 -0.180028E-05 0.120E-02 0.00 1.2 T 36 -110.2199493 0.233746E-04 0.163E-02 0.00 1.0 T 37 -110.2199817 -0.324053E-04 0.777E-03 0.00 1.8 T 38 -110.2199778 0.399035E-05 0.805E-03 0.00 1.8 T 39 -110.2199841 -0.630480E-05 0.473E-03 0.00 3.0 T 40 -110.2199826 0.150044E-05 0.592E-03 0.00 2.4 T 41 -110.2199847 -0.217354E-05 0.403E-03 0.00 3.5 T 42 -110.2199863 -0.159968E-05 0.272E-03 0.00 5.2 T 43 -110.2199865 -0.158847E-06 0.228E-03 0.00 6.2 T 44 -110.2199868 -0.328503E-06 0.163E-03 0.00 8.7 T 45 -110.2199872 -0.423041E-06 0.605E-04 0.00 23.4 T 46 -110.2199872 -0.534338E-08 0.567E-04 0.00 25.0 T SCC iter. ... 0 min, 1.129 sec gradient ... 0 min, 0.145 sec * total energy : -110.1937466 Eh change 0.1001561E-01 Eh gradient norm : 0.0093952 Eh/α predicted -0.1243404E-02 (-112.41%) displ. norm : 0.5391901 α lambda -0.1608836E-02 maximum displ.: 0.2206477 α in ANC's #17, #19, #30, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.0638703 -0.110064E+03 0.125E+00 0.02 0.0 T 2 -94.1044378 0.159594E+02 0.111E+01 0.06 1.0 T 3 -104.7693421 -0.106649E+02 0.748E+00 0.01 1.0 T 4 -104.5472427 0.222099E+00 0.704E+00 0.02 1.0 T 5 -107.0907914 -0.254355E+01 0.441E+00 0.05 1.0 T 6 -104.9722528 0.211854E+01 0.672E+00 0.05 1.0 T 7 -107.8622035 -0.288995E+01 0.358E+00 0.02 1.0 T 8 -106.9820348 0.880169E+00 0.541E+00 0.01 1.0 T 9 -108.5636745 -0.158164E+01 0.346E+00 0.00 1.0 T 10 -109.8738985 -0.131022E+01 0.191E+00 0.00 1.0 T 11 -109.6696229 0.204276E+00 0.194E+00 0.00 1.0 T 12 -109.5712171 0.984058E-01 0.210E+00 0.04 1.0 T 13 -109.9992216 -0.428004E+00 0.146E+00 0.00 1.0 T 14 -110.1061797 -0.106958E+00 0.106E+00 0.00 1.0 T 15 -109.8950272 0.211153E+00 0.158E+00 0.00 1.0 T 16 -110.0504725 -0.155445E+00 0.119E+00 0.00 1.0 T 17 -110.1736849 -0.123212E+00 0.613E-01 0.00 1.0 T 18 -110.1886959 -0.150111E-01 0.502E-01 0.01 1.0 T 19 -110.1877303 0.965671E-03 0.510E-01 0.00 1.0 T 20 -110.0974238 0.903065E-01 0.841E-01 0.00 1.0 T 21 -110.1934820 -0.960582E-01 0.408E-01 0.01 1.0 T 22 -110.2019767 -0.849473E-02 0.283E-01 0.01 1.0 T 23 -110.2027895 -0.812728E-03 0.248E-01 0.00 1.0 T 24 -110.1880833 0.147061E-01 0.396E-01 0.00 1.0 T 25 -110.1945188 -0.643554E-02 0.338E-01 0.00 1.0 T 26 -110.2073478 -0.128289E-01 0.135E-01 0.01 1.0 T 27 -110.2098882 -0.254043E-02 0.925E-02 0.01 1.0 T 28 -110.2098372 0.510172E-04 0.718E-02 0.01 1.0 T 29 -110.2098990 -0.618690E-04 0.936E-02 0.01 1.0 T 30 -110.2098772 0.218622E-04 0.828E-02 0.01 1.0 T 31 -110.2102701 -0.392975E-03 0.509E-02 0.01 1.0 T 32 -110.2106228 -0.352675E-03 0.278E-02 0.01 1.0 T 33 -110.2106179 0.489500E-05 0.235E-02 0.01 1.0 T 34 -110.2106478 -0.299164E-04 0.180E-02 0.01 1.0 T 35 -110.2106566 -0.877940E-05 0.163E-02 0.01 1.0 T 36 -110.2106879 -0.312997E-04 0.104E-02 0.01 1.4 T 37 -110.2106893 -0.133896E-05 0.104E-02 0.01 1.4 T 38 -110.2106910 -0.173480E-05 0.899E-03 0.01 1.6 T 39 -110.2106919 -0.876017E-06 0.937E-03 0.01 1.5 T 40 -110.2106877 0.419486E-05 0.878E-03 0.01 1.6 T 41 -110.2106967 -0.897938E-05 0.397E-03 0.01 3.6 T 42 -110.2106923 0.434927E-05 0.686E-03 0.01 2.1 T 43 -110.2106986 -0.629169E-05 0.255E-03 0.01 5.5 T 44 -110.2106982 0.404287E-06 0.300E-03 0.01 4.7 T 45 -110.2106995 -0.130979E-05 0.806E-04 0.01 17.5 T 46 -110.2106966 0.289796E-05 0.440E-03 0.01 3.2 T 47 -110.2106994 -0.280794E-05 0.107E-03 0.01 13.3 T 48 -110.2106995 -0.106264E-06 0.598E-04 0.01 23.6 T 49 -110.2106993 0.175943E-06 0.114E-03 0.01 12.4 T 50 -110.2106995 -0.177932E-06 0.471E-04 0.01 30.0 T SCC iter. ... 0 min, 1.230 sec gradient ... 0 min, 0.149 sec * total energy : -110.1847704 Eh change 0.8976238E-02 Eh gradient norm : 0.0088986 Eh/α predicted -0.1038285E-02 (-111.57%) displ. norm : 0.5948904 α lambda -0.1878371E-02 maximum displ.: 0.2260489 α in ANC's #17, #19, #18, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.9626970 -0.109963E+03 0.146E+00 0.02 0.0 T 2 -93.1677498 0.167949E+02 0.116E+01 0.11 1.0 T 3 -101.1069361 -0.793919E+01 0.839E+00 0.03 1.0 T 4 -104.9385611 -0.383163E+01 0.689E+00 0.09 1.0 T 5 -104.7438328 0.194728E+00 0.706E+00 0.05 1.0 T 6 -104.5134854 0.230347E+00 0.698E+00 0.03 1.0 T 7 -107.2632987 -0.274981E+01 0.545E+00 0.02 1.0 T 8 -109.4353934 -0.217209E+01 0.283E+00 0.01 1.0 T 9 -107.6092337 0.182616E+01 0.346E+00 0.02 1.0 T 10 -109.5135393 -0.190431E+01 0.257E+00 0.00 1.0 T 11 -109.8217667 -0.308227E+00 0.197E+00 0.00 1.0 T 12 -109.1572062 0.664561E+00 0.271E+00 0.01 1.0 T 13 -109.6121776 -0.454971E+00 0.204E+00 0.01 1.0 T 14 -109.5567964 0.553812E-01 0.204E+00 0.00 1.0 T 15 -110.1284671 -0.571671E+00 0.985E-01 0.02 1.0 T 16 -109.4020836 0.726383E+00 0.234E+00 0.02 1.0 T 17 -109.9778062 -0.575723E+00 0.148E+00 0.00 1.0 T 18 -110.0796032 -0.101797E+00 0.111E+00 0.00 1.0 T 19 -110.0242368 0.553665E-01 0.119E+00 0.00 1.0 T 20 -110.0253346 -0.109785E-02 0.113E+00 0.00 1.0 T 21 -110.0762691 -0.509345E-01 0.939E-01 0.00 1.0 T 22 -110.1351063 -0.588373E-01 0.754E-01 0.00 1.0 T 23 -110.0739135 0.611929E-01 0.940E-01 0.00 1.0 T 24 -110.1729312 -0.990177E-01 0.509E-01 0.01 1.0 T 25 -110.1172312 0.557000E-01 0.724E-01 0.00 1.0 T 26 -110.1271172 -0.988600E-02 0.668E-01 0.00 1.0 T 27 -110.1993424 -0.722252E-01 0.161E-01 0.01 1.0 T 28 -110.1977388 0.160364E-02 0.198E-01 0.02 1.0 T 29 -110.2022254 -0.448661E-02 0.977E-02 0.02 1.0 T 30 -110.1988610 0.336434E-02 0.169E-01 0.02 1.0 T 31 -110.1947490 0.411201E-02 0.227E-01 0.01 1.0 T 32 -110.2007778 -0.602882E-02 0.128E-01 0.02 1.0 T 33 -110.2029191 -0.214126E-02 0.676E-02 0.01 1.0 T 34 -110.2029710 -0.518795E-04 0.589E-02 0.01 1.0 T 35 -110.2034397 -0.468764E-03 0.186E-02 0.01 1.0 T 36 -110.2023471 0.109267E-02 0.819E-02 0.02 1.0 T 37 -110.2024172 -0.701031E-04 0.786E-02 0.02 1.0 T 38 -110.2028744 -0.457257E-03 0.593E-02 0.01 1.0 T 39 -110.2032999 -0.425445E-03 0.319E-02 0.01 1.0 T 40 -110.2034617 -0.161839E-03 0.713E-03 0.01 2.0 T 41 -110.2034457 0.160434E-04 0.116E-02 0.01 1.2 T 42 -110.2033938 0.518444E-04 0.204E-02 0.01 1.0 T 43 -110.2034647 -0.708530E-04 0.556E-03 0.01 2.5 T 44 -110.2034052 0.595236E-04 0.194E-02 0.01 1.0 T 45 -110.2034603 -0.551444E-04 0.653E-03 0.01 2.2 T 46 -110.2034587 0.157055E-05 0.735E-03 0.01 1.9 T 47 -110.2034645 -0.572714E-05 0.475E-03 0.01 3.0 T 48 -110.2034667 -0.226447E-05 0.238E-03 0.01 6.0 T 49 -110.2034662 0.497149E-06 0.277E-03 0.01 5.1 T 50 -110.2034611 0.517409E-05 0.617E-03 0.01 2.3 T 51 -110.2034653 -0.421322E-05 0.350E-03 0.01 4.0 T 52 -110.2034670 -0.175960E-05 0.130E-03 0.01 10.9 T 53 -110.2034673 -0.264706E-06 0.359E-04 0.01 39.4 T 54 -110.2034672 0.483969E-07 0.665E-04 0.01 21.3 T SCC iter. ... 0 min, 1.325 sec gradient ... 0 min, 0.147 sec * total energy : -110.1774535 Eh change 0.7316855E-02 Eh gradient norm : 0.0072446 Eh/α predicted -0.1271562E-02 (-117.38%) displ. norm : 0.6695046 α lambda -0.1550426E-02 maximum displ.: 0.2554917 α in ANC's #17, #19, #18, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.8275609 -0.109828E+03 0.184E+00 0.01 0.0 T 2 -89.0525035 0.207751E+02 0.125E+01 0.03 1.0 T 3 -101.0523365 -0.119998E+02 0.898E+00 0.02 1.0 T 4 -104.8533008 -0.380096E+01 0.662E+00 0.04 1.0 T 5 -105.7703934 -0.917093E+00 0.604E+00 0.01 1.0 T 6 -105.0234018 0.746992E+00 0.660E+00 0.06 1.0 T 7 -106.7880048 -0.176460E+01 0.454E+00 0.06 1.0 T 8 -107.5545579 -0.766553E+00 0.425E+00 0.03 1.0 T 9 -108.7194224 -0.116486E+01 0.345E+00 0.01 1.0 T 10 -108.9511507 -0.231728E+00 0.296E+00 0.00 1.0 T 11 -109.8026039 -0.851453E+00 0.179E+00 0.00 1.0 T 12 -109.2112177 0.591386E+00 0.244E+00 0.05 1.0 T 13 -109.8623317 -0.651114E+00 0.176E+00 0.00 1.0 T 14 -109.8693493 -0.701757E-02 0.158E+00 0.00 1.0 T 15 -109.7886350 0.807143E-01 0.174E+00 0.01 1.0 T 16 -110.1543840 -0.365749E+00 0.727E-01 0.01 1.0 T 17 -110.1504406 0.394346E-02 0.675E-01 0.01 1.0 T 18 -109.9581473 0.192293E+00 0.122E+00 0.03 1.0 T 19 -110.0252477 -0.671004E-01 0.106E+00 0.00 1.0 T 20 -110.1768727 -0.151625E+00 0.439E-01 0.01 1.0 T 21 -110.1893516 -0.124789E-01 0.437E-01 0.02 1.0 T 22 -110.1802410 0.911054E-02 0.488E-01 0.02 1.0 T 23 -110.1297106 0.505305E-01 0.691E-01 0.00 1.0 T 24 -110.1968621 -0.671516E-01 0.294E-01 0.02 1.0 T 25 -110.2017096 -0.484746E-02 0.190E-01 0.01 1.0 T 26 -110.1853943 0.163153E-01 0.357E-01 0.02 1.0 T 27 -110.2053875 -0.199932E-01 0.592E-02 0.01 1.0 T 28 -110.2047658 0.621728E-03 0.101E-01 0.01 1.0 T 29 -110.2015846 0.318121E-02 0.163E-01 0.02 1.0 T 30 -110.2025569 -0.972337E-03 0.143E-01 0.01 1.0 T 31 -110.2056024 -0.304551E-02 0.376E-02 0.01 1.0 T 32 -110.2039670 0.163542E-02 0.108E-01 0.02 1.0 T 33 -110.2042810 -0.314020E-03 0.986E-02 0.02 1.0 T 34 -110.2056598 -0.137876E-02 0.295E-02 0.01 1.0 T 35 -110.2054517 0.208104E-03 0.452E-02 0.01 1.0 T 36 -110.2056539 -0.202228E-03 0.253E-02 0.01 1.0 T 37 -110.2055625 0.913550E-04 0.354E-02 0.01 1.0 T 38 -110.2055531 0.942080E-05 0.345E-02 0.01 1.0 T 39 -110.2057249 -0.171811E-03 0.986E-03 0.01 1.4 T 40 -110.2057327 -0.782003E-05 0.642E-03 0.01 2.2 T 41 -110.2057377 -0.499062E-05 0.362E-03 0.01 3.9 T 42 -110.2057355 0.221726E-05 0.515E-03 0.01 2.7 T 43 -110.2057328 0.267816E-05 0.680E-03 0.01 2.1 T 44 -110.2057363 -0.345310E-05 0.447E-03 0.01 3.2 T 45 -110.2057389 -0.259448E-05 0.170E-03 0.01 8.3 T 46 -110.2057380 0.842185E-06 0.308E-03 0.01 4.6 T 47 -110.2057388 -0.777351E-06 0.184E-03 0.01 7.7 T 48 -110.2057391 -0.242196E-06 0.110E-03 0.01 12.8 T 49 -110.2057389 0.159993E-06 0.141E-03 0.01 10.1 T 50 -110.2057392 -0.257980E-06 0.680E-04 0.01 20.8 T 51 -110.2057392 -0.650552E-07 0.183E-04 0.01 77.2 T SCC iter. ... 0 min, 1.254 sec gradient ... 0 min, 0.146 sec * total energy : -110.1797059 Eh change -0.2252405E-02 Eh gradient norm : 0.0083254 Eh/α predicted -0.1122694E-02 ( -50.16%) displ. norm : 0.5265057 α lambda -0.1391029E-02 maximum displ.: 0.1374668 α in ANC's #17, #18, #19, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.9749831 -0.109975E+03 0.137E+00 0.01 0.0 T 2 -96.6496417 0.133253E+02 0.109E+01 0.05 1.0 T 3 -101.1311809 -0.448154E+01 0.798E+00 0.05 1.0 T 4 -104.1340304 -0.300285E+01 0.789E+00 0.02 1.0 T 5 -106.1544746 -0.202044E+01 0.597E+00 0.02 1.0 T 6 -107.5634253 -0.140895E+01 0.422E+00 0.05 1.0 T 7 -106.8475361 0.715889E+00 0.538E+00 0.02 1.0 T 8 -106.7362618 0.111274E+00 0.438E+00 0.02 1.0 T 9 -106.5474372 0.188825E+00 0.573E+00 0.02 1.0 T 10 -105.6363891 0.911048E+00 0.583E+00 0.04 1.0 T 11 -109.2582031 -0.362181E+01 0.286E+00 0.00 1.0 T 12 -108.5071224 0.751081E+00 0.319E+00 0.02 1.0 T 13 -108.3327281 0.174394E+00 0.321E+00 0.03 1.0 T 14 -108.1224076 0.210321E+00 0.338E+00 0.04 1.0 T 15 -108.4466683 -0.324261E+00 0.309E+00 0.03 1.0 T 16 -108.7041947 -0.257526E+00 0.293E+00 0.02 1.0 T 17 -110.0105855 -0.130639E+01 0.123E+00 0.02 1.0 T 18 -110.1523248 -0.141739E+00 0.732E-01 0.00 1.0 T 19 -110.1472382 0.508656E-02 0.758E-01 0.00 1.0 T 20 -110.0754447 0.717936E-01 0.105E+00 0.01 1.0 T 21 -110.0744433 0.100140E-02 0.101E+00 0.00 1.0 T 22 -110.0892883 -0.148450E-01 0.965E-01 0.00 1.0 T 23 -110.0927786 -0.349032E-02 0.901E-01 0.00 1.0 T 24 -110.1897855 -0.970069E-01 0.379E-01 0.01 1.0 T 25 -110.1959148 -0.612938E-02 0.266E-01 0.01 1.0 T 26 -110.1253790 0.705359E-01 0.748E-01 0.00 1.0 T 27 -110.2009361 -0.755571E-01 0.280E-01 0.01 1.0 T 28 -110.1889806 0.119555E-01 0.382E-01 0.01 1.0 T 29 -110.2062898 -0.173092E-01 0.147E-01 0.01 1.0 T 30 -110.2006577 0.563206E-02 0.228E-01 0.01 1.0 T 31 -110.1967479 0.390977E-02 0.290E-01 0.02 1.0 T 32 -110.1875732 0.917474E-02 0.367E-01 0.02 1.0 T 33 -110.2059408 -0.183676E-01 0.128E-01 0.01 1.0 T 34 -110.1998220 0.611881E-02 0.224E-01 0.02 1.0 T 35 -110.2055253 -0.570331E-02 0.125E-01 0.01 1.0 T 36 -110.2026143 0.291096E-02 0.183E-01 0.01 1.0 T 37 -110.2074935 -0.487916E-02 0.646E-02 0.01 1.0 T 38 -110.2079579 -0.464420E-03 0.340E-02 0.01 1.0 T 39 -110.2079670 -0.911667E-05 0.337E-02 0.01 1.0 T 40 -110.2080655 -0.985103E-04 0.217E-02 0.01 1.0 T 41 -110.2079623 0.103204E-03 0.327E-02 0.01 1.0 T 42 -110.2080942 -0.131843E-03 0.155E-02 0.01 1.0 T 43 -110.2081144 -0.201707E-04 0.996E-03 0.01 1.4 T 44 -110.2080896 0.248024E-04 0.154E-02 0.01 1.0 T 45 -110.2081212 -0.316578E-04 0.811E-03 0.01 1.7 T 46 -110.2081197 0.147732E-05 0.877E-03 0.01 1.6 T 47 -110.2081162 0.351965E-05 0.892E-03 0.01 1.6 T 48 -110.2081244 -0.814146E-05 0.527E-03 0.01 2.7 T 49 -110.2081246 -0.290395E-06 0.491E-03 0.01 2.9 T 50 -110.2081276 -0.291243E-05 0.220E-03 0.01 6.4 T 51 -110.2081252 0.231169E-05 0.433E-03 0.01 3.3 T 52 -110.2081281 -0.287193E-05 0.115E-03 0.01 12.3 T 53 -110.2081276 0.548761E-06 0.208E-03 0.01 6.8 T 54 -110.2081282 -0.665418E-06 0.556E-04 0.01 25.4 T 55 -110.2081282 0.428999E-07 0.757E-04 0.01 18.7 T SCC iter. ... 0 min, 1.478 sec gradient ... 0 min, 0.158 sec * total energy : -110.1819073 Eh change -0.2201404E-02 Eh gradient norm : 0.0087189 Eh/α predicted -0.8883204E-03 ( -59.65%) displ. norm : 0.6065590 α lambda -0.2055554E-02 maximum displ.: 0.1354867 α in ANC's #27, #28, #22, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.9482754 -0.109948E+03 0.148E+00 0.01 0.0 T 2 -97.1815294 0.127667E+02 0.106E+01 0.12 1.0 T 3 -99.2513090 -0.206978E+01 0.843E+00 0.01 1.0 T 4 -103.7919912 -0.454068E+01 0.811E+00 0.06 1.0 T 5 -108.7430188 -0.495103E+01 0.405E+00 0.00 1.0 T 6 -105.4533324 0.328969E+01 0.627E+00 0.03 1.0 T 7 -107.4885267 -0.203519E+01 0.429E+00 0.03 1.0 T 8 -106.7455937 0.742933E+00 0.498E+00 0.03 1.0 T 9 -108.9634972 -0.221790E+01 0.312E+00 0.00 1.0 T 10 -108.5161266 0.447371E+00 0.318E+00 0.02 1.0 T 11 -109.3773669 -0.861240E+00 0.246E+00 0.00 1.0 T 12 -108.2255377 0.115183E+01 0.339E+00 0.02 1.0 T 13 -108.0264116 0.199126E+00 0.336E+00 0.02 1.0 T 14 -108.5037052 -0.477294E+00 0.301E+00 0.00 1.0 T 15 -109.8735835 -0.136988E+01 0.153E+00 0.00 1.0 T 16 -110.1380214 -0.264438E+00 0.726E-01 0.00 1.0 T 17 -110.1336442 0.437716E-02 0.811E-01 0.00 1.0 T 18 -109.6803196 0.453325E+00 0.189E+00 0.00 1.0 T 19 -110.0902123 -0.409893E+00 0.962E-01 0.00 1.0 T 20 -109.9554120 0.134800E+00 0.130E+00 0.00 1.0 T 21 -110.1598489 -0.204437E+00 0.593E-01 0.00 1.0 T 22 -110.1957285 -0.358796E-01 0.336E-01 0.00 1.0 T 23 -110.1835731 0.121554E-01 0.413E-01 0.00 1.0 T 24 -110.0035122 0.180061E+00 0.116E+00 0.00 1.0 T 25 -110.1887637 -0.185251E+00 0.364E-01 0.00 1.0 T 26 -109.9847014 0.204062E+00 0.120E+00 0.00 1.0 T 27 -110.2037631 -0.219062E+00 0.207E-01 0.01 1.0 T 28 -110.1967135 0.704960E-02 0.282E-01 0.00 1.0 T 29 -110.1840239 0.126896E-01 0.406E-01 0.01 1.0 T 30 -110.1554516 0.285724E-01 0.580E-01 0.00 1.0 T 31 -110.2033391 -0.478875E-01 0.199E-01 0.01 1.0 T 32 -110.2074870 -0.414788E-02 0.118E-01 0.00 1.0 T 33 -110.2091966 -0.170964E-02 0.546E-02 0.01 1.0 T 34 -110.2095054 -0.308804E-03 0.328E-02 0.01 1.0 T 35 -110.2093216 0.183861E-03 0.430E-02 0.01 1.0 T 36 -110.2090840 0.237533E-03 0.574E-02 0.01 1.0 T 37 -110.2065680 0.251608E-02 0.135E-01 0.01 1.0 T 38 -110.2095573 -0.298936E-02 0.216E-02 0.01 1.0 T 39 -110.2090141 0.543235E-03 0.603E-02 0.01 1.0 T 40 -110.2093166 -0.302539E-03 0.422E-02 0.01 1.0 T 41 -110.2095809 -0.264319E-03 0.141E-02 0.01 1.0 T 42 -110.2096118 -0.308778E-04 0.455E-03 0.01 3.1 T 43 -110.2093449 0.266873E-03 0.401E-02 0.01 1.0 T 44 -110.2095551 -0.210207E-03 0.185E-02 0.01 1.0 T 45 -110.2096059 -0.507198E-04 0.663E-03 0.01 2.1 T 46 -110.2096039 0.192765E-05 0.739E-03 0.01 1.9 T 47 -110.2096066 -0.263812E-05 0.623E-03 0.01 2.3 T 48 -110.2096124 -0.585464E-05 0.184E-03 0.01 7.7 T 49 -110.2096127 -0.254019E-06 0.115E-03 0.01 12.3 T 50 -110.2096129 -0.173064E-06 0.621E-04 0.01 22.8 T 51 -110.2096122 0.658129E-06 0.207E-03 0.01 6.8 T 52 -110.2096129 -0.680845E-06 0.351E-04 0.01 40.3 T SCC iter. ... 0 min, 1.645 sec gradient ... 0 min, 0.218 sec * total energy : -110.1830605 Eh change -0.1153163E-02 Eh gradient norm : 0.0079491 Eh/α predicted -0.1405913E-02 ( 21.92%) displ. norm : 0.6762549 α lambda -0.1965213E-02 maximum displ.: 0.1642154 α in ANC's #38, #27, #18, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.0232323 -0.110023E+03 0.150E+00 0.02 0.0 T 2 -95.6197812 0.144035E+02 0.108E+01 0.06 1.0 T 3 -99.6821537 -0.406237E+01 0.948E+00 0.09 1.0 T 4 -103.9220371 -0.423988E+01 0.668E+00 0.06 1.0 T 5 -103.9853512 -0.633141E-01 0.717E+00 0.07 1.0 T 6 -104.8122428 -0.826892E+00 0.635E+00 0.04 1.0 T 7 -109.1304269 -0.431818E+01 0.303E+00 0.00 1.0 T 8 -107.0552028 0.207522E+01 0.464E+00 0.03 1.0 T 9 -108.3409971 -0.128579E+01 0.378E+00 0.04 1.0 T 10 -108.8755315 -0.534534E+00 0.302E+00 0.01 1.0 T 11 -108.8939727 -0.184412E-01 0.317E+00 0.00 1.0 T 12 -108.3619577 0.532015E+00 0.344E+00 0.03 1.0 T 13 -110.0765856 -0.171463E+01 0.121E+00 0.00 1.0 T 14 -109.3170662 0.759519E+00 0.233E+00 0.03 1.0 T 15 -110.0342921 -0.717226E+00 0.117E+00 0.00 1.0 T 16 -110.0218853 0.124068E-01 0.122E+00 0.02 1.0 T 17 -110.1564304 -0.134545E+00 0.703E-01 0.00 1.0 T 18 -109.5362960 0.620134E+00 0.216E+00 0.00 1.0 T 19 -110.2017427 -0.665447E+00 0.364E-01 0.01 1.0 T 20 -110.1304767 0.712659E-01 0.859E-01 0.00 1.0 T 21 -110.1395083 -0.903162E-02 0.676E-01 0.00 1.0 T 22 -110.1564248 -0.169165E-01 0.735E-01 0.00 1.0 T 23 -110.1723596 -0.159348E-01 0.670E-01 0.00 1.0 T 24 -110.2009566 -0.285969E-01 0.309E-01 0.00 1.0 T 25 -110.1406985 0.602581E-01 0.679E-01 0.00 1.0 T 26 -110.2059037 -0.652052E-01 0.271E-01 0.00 1.0 T 27 -110.2090156 -0.311187E-02 0.209E-01 0.01 1.0 T 28 -110.2129652 -0.394958E-02 0.104E-01 0.01 1.0 T 29 -110.2014789 0.114863E-01 0.296E-01 0.00 1.0 T 30 -110.2076456 -0.616674E-02 0.208E-01 0.00 1.0 T 31 -110.2096175 -0.197187E-02 0.196E-01 0.01 1.0 T 32 -110.2100514 -0.433887E-03 0.173E-01 0.01 1.0 T 33 -110.2134779 -0.342655E-02 0.809E-02 0.01 1.0 T 34 -110.2143339 -0.855990E-03 0.290E-02 0.01 1.0 T 35 -110.2132323 0.110158E-02 0.921E-02 0.01 1.0 T 36 -110.2142873 -0.105494E-02 0.321E-02 0.01 1.0 T 37 -110.2142200 0.673234E-04 0.358E-02 0.01 1.0 T 38 -110.2144011 -0.181130E-03 0.102E-02 0.01 1.4 T 39 -110.2143936 0.753453E-05 0.115E-02 0.01 1.2 T 40 -110.2143824 0.112053E-04 0.138E-02 0.01 1.0 T 41 -110.2143929 -0.105373E-04 0.115E-02 0.01 1.2 T 42 -110.2144043 -0.113880E-04 0.849E-03 0.01 1.7 T 43 -110.2143485 0.557680E-04 0.207E-02 0.01 1.0 T 44 -110.2143707 -0.222153E-04 0.165E-02 0.01 1.0 T 45 -110.2143985 -0.277693E-04 0.100E-02 0.01 1.4 T 46 -110.2144086 -0.101349E-04 0.603E-03 0.01 2.3 T 47 -110.2144119 -0.321688E-05 0.325E-03 0.01 4.3 T 48 -110.2144070 0.488079E-05 0.638E-03 0.01 2.2 T 49 -110.2144129 -0.590769E-05 0.193E-03 0.01 7.3 T 50 -110.2144130 -0.151715E-06 0.170E-03 0.01 8.3 T 51 -110.2144133 -0.278926E-06 0.107E-03 0.01 13.2 T 52 -110.2144135 -0.142003E-06 0.518E-04 0.01 27.3 T 53 -110.2144135 -0.316861E-07 0.272E-04 0.01 52.0 T SCC iter. ... 0 min, 1.591 sec gradient ... 0 min, 0.148 sec * total energy : -110.1873504 Eh change -0.4289934E-02 Eh gradient norm : 0.0103732 Eh/α predicted -0.1431974E-02 ( -66.62%) displ. norm : 0.7495767 α lambda -0.3183638E-02 maximum displ.: 0.1787651 α in ANC's #27, #38, #20, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.9489215 -0.109949E+03 0.184E+00 0.01 0.0 T 2 -92.7729665 0.171760E+02 0.122E+01 0.14 1.0 T 3 -102.8445683 -0.100716E+02 0.808E+00 0.05 1.0 T 4 -104.3087029 -0.146413E+01 0.645E+00 0.14 1.0 T 5 -104.1492971 0.159406E+00 0.687E+00 0.02 1.0 T 6 -105.1464285 -0.997131E+00 0.597E+00 0.06 1.0 T 7 -107.5379954 -0.239157E+01 0.442E+00 0.01 1.0 T 8 -107.5178421 0.201534E-01 0.510E+00 0.00 1.0 T 9 -106.7490493 0.768793E+00 0.474E+00 0.05 1.0 T 10 -108.4175774 -0.166853E+01 0.329E+00 0.02 1.0 T 11 -109.1823286 -0.764751E+00 0.277E+00 0.00 1.0 T 12 -108.1924161 0.989912E+00 0.334E+00 0.01 1.0 T 13 -107.9637796 0.228637E+00 0.423E+00 0.00 1.0 T 14 -108.8213549 -0.857575E+00 0.337E+00 0.00 1.0 T 15 -107.8113295 0.101003E+01 0.420E+00 0.03 1.0 T 16 -110.0314006 -0.222007E+01 0.105E+00 0.01 1.0 T 17 -110.1075256 -0.761250E-01 0.110E+00 0.01 1.0 T 18 -109.8966264 0.210899E+00 0.150E+00 0.02 1.0 T 19 -109.9157699 -0.191435E-01 0.138E+00 0.01 1.0 T 20 -110.1173159 -0.201546E+00 0.987E-01 0.00 1.0 T 21 -110.1454365 -0.281205E-01 0.814E-01 0.00 1.0 T 22 -110.1964680 -0.510315E-01 0.549E-01 0.00 1.0 T 23 -110.2054496 -0.898165E-02 0.457E-01 0.01 1.0 T 24 -110.1882567 0.171929E-01 0.512E-01 0.02 1.0 T 25 -110.1335820 0.546747E-01 0.786E-01 0.00 1.0 T 26 -110.2188676 -0.852856E-01 0.248E-01 0.01 1.0 T 27 -110.2107779 0.808973E-02 0.398E-01 0.01 1.0 T 28 -110.2261150 -0.153371E-01 0.113E-01 0.01 1.0 T 29 -110.2091267 0.169882E-01 0.343E-01 0.00 1.0 T 30 -110.2265544 -0.174277E-01 0.104E-01 0.01 1.0 T 31 -110.2272783 -0.723898E-03 0.909E-02 0.01 1.0 T 32 -110.2267302 0.548140E-03 0.119E-01 0.01 1.0 T 33 -110.2272032 -0.472957E-03 0.760E-02 0.01 1.0 T 34 -110.2276528 -0.449600E-03 0.579E-02 0.01 1.0 T 35 -110.2278596 -0.206856E-03 0.507E-02 0.01 1.0 T 36 -110.2269689 0.890733E-03 0.897E-02 0.01 1.0 T 37 -110.2280777 -0.110878E-02 0.266E-02 0.01 1.0 T 38 -110.2276419 0.435714E-03 0.578E-02 0.01 1.0 T 39 -110.2280643 -0.422316E-03 0.276E-02 0.01 1.0 T 40 -110.2280399 0.243897E-04 0.283E-02 0.01 1.0 T 41 -110.2280951 -0.552474E-04 0.229E-02 0.01 1.0 T 42 -110.2281032 -0.805831E-05 0.220E-02 0.01 1.0 T 43 -110.2281393 -0.361676E-04 0.148E-02 0.01 1.0 T 44 -110.2281623 -0.229780E-04 0.714E-03 0.01 2.0 T 45 -110.2281493 0.130073E-04 0.116E-02 0.01 1.2 T 46 -110.2281643 -0.149706E-04 0.566E-03 0.01 2.5 T 47 -110.2281666 -0.229513E-05 0.448E-03 0.01 3.2 T 48 -110.2281688 -0.220421E-05 0.237E-03 0.01 6.0 T 49 -110.2281604 0.835349E-05 0.755E-03 0.01 1.9 T 50 -110.2281690 -0.855031E-05 0.150E-03 0.01 9.4 T 51 -110.2281693 -0.316238E-06 0.913E-04 0.01 15.5 T 52 -110.2281692 0.110837E-06 0.109E-03 0.01 13.0 T 53 -110.2281693 -0.155979E-06 0.304E-04 0.01 46.6 T SCC iter. ... 0 min, 1.934 sec gradient ... 0 min, 0.169 sec * total energy : -110.1995315 Eh change -0.1218112E-01 Eh gradient norm : 0.0135385 Eh/α predicted -0.2486210E-02 ( -79.59%) displ. norm : 0.5593262 α lambda -0.2212111E-02 maximum displ.: 0.1261815 α in ANC's #30, #40, #4, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.1069786 -0.110107E+03 0.135E+00 0.01 0.0 T 2 -100.0971985 0.100098E+02 0.967E+00 0.03 1.0 T 3 -104.4599900 -0.436279E+01 0.760E+00 0.02 1.0 T 4 -107.9319641 -0.347197E+01 0.377E+00 0.03 1.0 T 5 -104.3389379 0.359303E+01 0.718E+00 0.07 1.0 T 6 -105.1607608 -0.821823E+00 0.695E+00 0.04 1.0 T 7 -106.3964829 -0.123572E+01 0.575E+00 0.03 1.0 T 8 -107.2008687 -0.804386E+00 0.481E+00 0.04 1.0 T 9 -108.7228412 -0.152197E+01 0.327E+00 0.05 1.0 T 10 -108.8650783 -0.142237E+00 0.278E+00 0.02 1.0 T 11 -108.8172437 0.478346E-01 0.318E+00 0.00 1.0 T 12 -108.6715132 0.145730E+00 0.325E+00 0.02 1.0 T 13 -109.8481721 -0.117666E+01 0.161E+00 0.01 1.0 T 14 -109.7726628 0.755092E-01 0.174E+00 0.01 1.0 T 15 -110.0384533 -0.265790E+00 0.110E+00 0.01 1.0 T 16 -110.0608286 -0.223752E-01 0.104E+00 0.00 1.0 T 17 -109.9444076 0.116421E+00 0.129E+00 0.02 1.0 T 18 -110.0596395 -0.115232E+00 0.101E+00 0.02 1.0 T 19 -110.2045253 -0.144886E+00 0.406E-01 0.02 1.0 T 20 -110.2181903 -0.136650E-01 0.311E-01 0.02 1.0 T 21 -110.2073969 0.107934E-01 0.464E-01 0.01 1.0 T 22 -110.2189231 -0.115262E-01 0.337E-01 0.02 1.0 T 23 -110.1996465 0.192766E-01 0.405E-01 0.02 1.0 T 24 -110.1679880 0.316585E-01 0.618E-01 0.01 1.0 T 25 -110.1912748 -0.232869E-01 0.506E-01 0.01 1.0 T 26 -110.1912266 0.482265E-04 0.541E-01 0.01 1.0 T 27 -110.2085695 -0.173429E-01 0.374E-01 0.01 1.0 T 28 -110.1882160 0.203535E-01 0.495E-01 0.02 1.0 T 29 -110.2239273 -0.357114E-01 0.145E-01 0.02 1.0 T 30 -110.2220733 0.185401E-02 0.165E-01 0.01 1.0 T 31 -110.2265135 -0.444020E-02 0.310E-02 0.01 1.0 T 32 -110.2251453 0.136818E-02 0.951E-02 0.01 1.0 T 33 -110.2264215 -0.127617E-02 0.402E-02 0.01 1.0 T 34 -110.2255540 0.867523E-03 0.805E-02 0.01 1.0 T 35 -110.2260977 -0.543748E-03 0.631E-02 0.02 1.0 T 36 -110.2265368 -0.439039E-03 0.267E-02 0.02 1.0 T 37 -110.2266068 -0.700500E-04 0.136E-02 0.01 1.0 T 38 -110.2265295 0.773509E-04 0.272E-02 0.01 1.0 T 39 -110.2264533 0.762012E-04 0.332E-02 0.02 1.0 T 40 -110.2265221 -0.687903E-04 0.267E-02 0.01 1.0 T 41 -110.2265369 -0.148110E-04 0.262E-02 0.02 1.0 T 42 -110.2266285 -0.915831E-04 0.642E-03 0.02 2.2 T 43 -110.2266333 -0.483395E-05 0.301E-03 0.01 4.7 T 44 -110.2266336 -0.279688E-06 0.250E-03 0.01 5.7 T 45 -110.2266335 0.517518E-07 0.282E-03 0.02 5.0 T 46 -110.2266264 0.711678E-05 0.686E-03 0.02 2.1 T 47 -110.2266313 -0.495244E-05 0.406E-03 0.02 3.5 T 48 -110.2266305 0.847800E-06 0.483E-03 0.02 2.9 T 49 -110.2266340 -0.349498E-05 0.981E-04 0.01 14.4 T 50 -110.2266336 0.413611E-06 0.197E-03 0.01 7.2 T 51 -110.2266328 0.752424E-06 0.287E-03 0.01 4.9 T 52 -110.2266334 -0.564918E-06 0.216E-03 0.01 6.5 T 53 -110.2266340 -0.637810E-06 0.866E-04 0.01 16.3 T 54 -110.2266341 -0.922810E-07 0.457E-04 0.01 30.9 T SCC iter. ... 0 min, 2.270 sec gradient ... 0 min, 0.182 sec * total energy : -110.1969273 Eh change 0.2604236E-02 Eh gradient norm : 0.0130503 Eh/α predicted -0.1452082E-02 (-155.76%) displ. norm : 0.6327731 α lambda -0.3978827E-02 maximum displ.: 0.1781387 α in ANC's #40, #29, #7, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.6312836 -0.109631E+03 0.230E+00 0.00 0.0 T 2 -80.7898351 0.288414E+02 0.145E+01 0.10 1.0 T 3 -103.6300205 -0.228402E+02 0.779E+00 0.07 1.0 T 4 -102.7562247 0.873796E+00 0.835E+00 0.10 1.0 T 5 -103.5940486 -0.837824E+00 0.653E+00 0.07 1.0 T 6 -106.0383466 -0.244430E+01 0.558E+00 0.05 1.0 T 7 -104.7081312 0.133022E+01 0.769E+00 0.03 1.0 T 8 -107.3212604 -0.261313E+01 0.428E+00 0.02 1.0 T 9 -106.7570707 0.564190E+00 0.445E+00 0.04 1.0 T 10 -107.8647016 -0.110763E+01 0.436E+00 0.02 1.0 T 11 -105.8738717 0.199083E+01 0.570E+00 0.05 1.0 T 12 -108.4268894 -0.255302E+01 0.322E+00 0.02 1.0 T 13 -108.0115880 0.415301E+00 0.409E+00 0.00 1.0 T 14 -108.7333120 -0.721724E+00 0.356E+00 0.02 1.0 T 15 -108.7800115 -0.466995E-01 0.286E+00 0.01 1.0 T 16 -110.1043615 -0.132435E+01 0.101E+00 0.00 1.0 T 17 -108.3953899 0.170897E+01 0.317E+00 0.01 1.0 T 18 -108.5270891 -0.131699E+00 0.307E+00 0.02 1.0 T 19 -109.9431071 -0.141602E+01 0.143E+00 0.01 1.0 T 20 -109.7200407 0.223066E+00 0.186E+00 0.00 1.0 T 21 -109.6561928 0.638479E-01 0.183E+00 0.01 1.0 T 22 -109.2696901 0.386503E+00 0.228E+00 0.02 1.0 T 23 -110.0556360 -0.785946E+00 0.104E+00 0.01 1.0 T 24 -110.0661495 -0.105135E-01 0.101E+00 0.02 1.0 T 25 -110.0735420 -0.739247E-02 0.947E-01 0.01 1.0 T 26 -110.0537761 0.197658E-01 0.101E+00 0.01 1.0 T 27 -109.9567629 0.970132E-01 0.124E+00 0.01 1.0 T 28 -110.2200889 -0.263326E+00 0.389E-01 0.01 1.0 T 29 -110.1297027 0.903862E-01 0.784E-01 0.01 1.0 T 30 -110.1604137 -0.307110E-01 0.663E-01 0.01 1.0 T 31 -110.2128341 -0.524203E-01 0.394E-01 0.01 1.0 T 32 -110.2379967 -0.251627E-01 0.127E-01 0.01 1.0 T 33 -110.2255415 0.124553E-01 0.302E-01 0.01 1.0 T 34 -110.2355294 -0.998796E-02 0.175E-01 0.01 1.0 T 35 -110.2383735 -0.284409E-02 0.124E-01 0.01 1.0 T 36 -110.2264849 0.118886E-01 0.289E-01 0.01 1.0 T 37 -110.2400532 -0.135684E-01 0.424E-02 0.01 1.0 T 38 -110.2377226 0.233065E-02 0.122E-01 0.01 1.0 T 39 -110.2402100 -0.248740E-02 0.217E-02 0.01 1.0 T 40 -110.2401791 0.309150E-04 0.235E-02 0.01 1.0 T 41 -110.2402316 -0.525563E-04 0.146E-02 0.01 1.0 T 42 -110.2402484 -0.167914E-04 0.908E-03 0.01 1.6 T 43 -110.2400596 0.188790E-03 0.335E-02 0.01 1.0 T 44 -110.2402352 -0.175588E-03 0.117E-02 0.01 1.2 T 45 -110.2402051 0.300812E-04 0.171E-02 0.01 1.0 T 46 -110.2402422 -0.370530E-04 0.109E-02 0.01 1.3 T 47 -110.2402162 0.259876E-04 0.162E-02 0.01 1.0 T 48 -110.2402289 -0.127293E-04 0.128E-02 0.01 1.1 T 49 -110.2402364 -0.748600E-05 0.108E-02 0.01 1.3 T 50 -110.2402429 -0.647433E-05 0.869E-03 0.01 1.6 T 51 -110.2402550 -0.121348E-04 0.160E-03 0.01 8.8 T 52 -110.2402536 0.146013E-05 0.333E-03 0.01 4.2 T 53 -110.2402554 -0.180317E-05 0.638E-04 0.01 22.2 T 54 -110.2402549 0.488772E-06 0.178E-03 0.01 8.0 T 55 -110.2402552 -0.290603E-06 0.116E-03 0.01 12.1 T 56 -110.2402554 -0.206984E-06 0.426E-04 0.01 33.2 T 57 -110.2402554 -0.189590E-07 0.241E-04 0.01 58.6 T SCC iter. ... 0 min, 1.587 sec gradient ... 0 min, 0.146 sec * total energy : -110.2089092 Eh change -0.1198184E-01 Eh gradient norm : 0.0083369 Eh/α predicted -0.2785983E-02 ( -76.75%) displ. norm : 0.5161329 α lambda -0.1317935E-02 maximum displ.: 0.1383466 α in ANC's #17, #27, #40, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.0970780 -0.110097E+03 0.122E+00 0.00 0.0 T 2 -101.1597806 0.893730E+01 0.104E+01 0.07 1.0 T 3 -102.7316219 -0.157184E+01 0.848E+00 0.04 1.0 T 4 -109.0571705 -0.632555E+01 0.380E+00 0.00 1.0 T 5 -104.1129756 0.494419E+01 0.746E+00 0.04 1.0 T 6 -108.9149316 -0.480196E+01 0.395E+00 0.02 1.0 T 7 -105.8672231 0.304771E+01 0.598E+00 0.02 1.0 T 8 -108.3476360 -0.248041E+01 0.384E+00 0.00 1.0 T 9 -108.7379905 -0.390354E+00 0.350E+00 0.00 1.0 T 10 -109.7204419 -0.982451E+00 0.222E+00 0.02 1.0 T 11 -108.5861434 0.113430E+01 0.326E+00 0.00 1.0 T 12 -109.2957717 -0.709628E+00 0.250E+00 0.01 1.0 T 13 -109.8816774 -0.585906E+00 0.155E+00 0.01 1.0 T 14 -110.0920388 -0.210361E+00 0.971E-01 0.02 1.0 T 15 -110.1688729 -0.768341E-01 0.822E-01 0.00 1.0 T 16 -110.1122880 0.565849E-01 0.965E-01 0.01 1.0 T 17 -109.9709378 0.141350E+00 0.135E+00 0.00 1.0 T 18 -110.1062038 -0.135266E+00 0.976E-01 0.01 1.0 T 19 -110.1630339 -0.568301E-01 0.742E-01 0.02 1.0 T 20 -110.0621338 0.100900E+00 0.105E+00 0.00 1.0 T 21 -110.1245549 -0.624211E-01 0.858E-01 0.00 1.0 T 22 -110.1796508 -0.550959E-01 0.613E-01 0.00 1.0 T 23 -110.2047977 -0.251468E-01 0.479E-01 0.00 1.0 T 24 -110.2138718 -0.907409E-02 0.412E-01 0.00 1.0 T 25 -110.2148124 -0.940675E-03 0.405E-01 0.00 1.0 T 26 -110.2370653 -0.222528E-01 0.172E-01 0.01 1.0 T 27 -110.2357997 0.126558E-02 0.183E-01 0.01 1.0 T 28 -110.2382361 -0.243636E-02 0.175E-01 0.01 1.0 T 29 -110.2382992 -0.631060E-04 0.133E-01 0.01 1.0 T 30 -110.2385185 -0.219282E-03 0.120E-01 0.01 1.0 T 31 -110.2399199 -0.140147E-02 0.761E-02 0.01 1.0 T 32 -110.2404414 -0.521467E-03 0.428E-02 0.01 1.0 T 33 -110.2403969 0.444928E-04 0.431E-02 0.01 1.0 T 34 -110.2391033 0.129360E-02 0.101E-01 0.01 1.0 T 35 -110.2405633 -0.145996E-02 0.164E-02 0.01 1.0 T 36 -110.2405009 0.623268E-04 0.276E-02 0.01 1.0 T 37 -110.2404194 0.815778E-04 0.346E-02 0.01 1.0 T 38 -110.2404675 -0.481436E-04 0.275E-02 0.01 1.0 T 39 -110.2405352 -0.676816E-04 0.183E-02 0.01 1.0 T 40 -110.2405663 -0.311191E-04 0.125E-02 0.01 1.1 T 41 -110.2405666 -0.297788E-06 0.101E-02 0.01 1.4 T 42 -110.2405480 0.186119E-04 0.149E-02 0.01 1.0 T 43 -110.2405791 -0.311206E-04 0.531E-03 0.01 2.7 T 44 -110.2405673 0.118159E-04 0.936E-03 0.01 1.5 T 45 -110.2405798 -0.124937E-04 0.355E-03 0.01 4.0 T 46 -110.2405743 0.548294E-05 0.676E-03 0.01 2.1 T 47 -110.2405799 -0.562843E-05 0.326E-03 0.01 4.3 T 48 -110.2405798 0.173110E-06 0.374E-03 0.01 3.8 T 49 -110.2405817 -0.190982E-05 0.609E-04 0.01 23.2 T 50 -110.2405815 0.152262E-06 0.109E-03 0.01 12.9 T 51 -110.2405817 -0.154874E-06 0.486E-04 0.01 29.1 T 52 -110.2405817 -0.689803E-08 0.370E-04 0.01 38.2 T SCC iter. ... 0 min, 1.314 sec gradient ... 0 min, 0.147 sec * total energy : -110.2087571 Eh change 0.1520988E-03 Eh gradient norm : 0.0086809 Eh/α predicted -0.8345127E-03 (-648.66%) displ. norm : 0.5080869 α lambda -0.1628209E-02 maximum displ.: 0.1451955 α in ANC's #4, #7, #40, ... * RMSD in coord.: 1.7255582 α energy gain 0.1266317E+00 Eh generating ANC from exact Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.1915546466490765E-002 Lowest eigenvalues of input Hessian 0.010000 0.011394 0.011713 0.011754 0.011791 0.011803 0.011844 0.000000 0.011875 0.000000 0.000000 0.000000 0.000000 0.000000 0.011957 0.011973 0.012115 0.012247 Highest eigenvalues 0.685620 0.760746 1.085248 1.127700 1.572338 1.990130 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.0939608 -0.110094E+03 0.110E+00 0.01 0.0 T 2 -93.1406335 0.169533E+02 0.108E+01 0.14 1.0 T 3 -101.6032766 -0.846264E+01 0.867E+00 0.02 1.0 T 4 -107.9256001 -0.632232E+01 0.437E+00 0.04 1.0 T 5 -104.7345958 0.319100E+01 0.731E+00 0.06 1.0 T 6 -103.7158352 0.101876E+01 0.711E+00 0.02 1.0 T 7 -109.2912659 -0.557543E+01 0.321E+00 0.00 1.0 T 8 -106.7604868 0.253078E+01 0.535E+00 0.01 1.0 T 9 -108.2048475 -0.144436E+01 0.360E+00 0.04 1.0 T 10 -109.7420597 -0.153721E+01 0.184E+00 0.01 1.0 T 11 -109.9695218 -0.227462E+00 0.176E+00 0.01 1.0 T 12 -109.8287691 0.140753E+00 0.167E+00 0.00 1.0 T 13 -106.1944709 0.363430E+01 0.562E+00 0.01 1.0 T 14 -108.1668722 -0.197240E+01 0.392E+00 0.02 1.0 T 15 -109.1859610 -0.101909E+01 0.276E+00 0.00 1.0 T 16 -110.1346652 -0.948704E+00 0.100E+00 0.01 1.0 T 17 -110.1506436 -0.159785E-01 0.798E-01 0.00 1.0 T 18 -110.0546737 0.959699E-01 0.111E+00 0.00 1.0 T 19 -110.0471662 0.750748E-02 0.113E+00 0.00 1.0 T 20 -110.0711886 -0.240223E-01 0.105E+00 0.00 1.0 T 21 -110.1333856 -0.621971E-01 0.933E-01 0.01 1.0 T 22 -110.1673666 -0.339809E-01 0.838E-01 0.01 1.0 T 23 -110.1824735 -0.151069E-01 0.786E-01 0.01 1.0 T 24 -110.1423877 0.400858E-01 0.811E-01 0.00 1.0 T 25 -110.1320786 0.103091E-01 0.854E-01 0.00 1.0 T 26 -110.0965660 0.355126E-01 0.970E-01 0.00 1.0 T 27 -110.1439613 -0.473953E-01 0.803E-01 0.00 1.0 T 28 -110.1790318 -0.350705E-01 0.647E-01 0.00 1.0 T 29 -110.2183751 -0.393433E-01 0.422E-01 0.00 1.0 T 30 -110.2355305 -0.171555E-01 0.262E-01 0.00 1.0 T 31 -110.2385452 -0.301468E-02 0.227E-01 0.00 1.0 T 32 -110.2258367 0.127086E-01 0.362E-01 0.00 1.0 T 33 -110.2345266 -0.868992E-02 0.277E-01 0.00 1.0 T 34 -110.2394717 -0.494514E-02 0.208E-01 0.00 1.0 T 35 -110.2464370 -0.696533E-02 0.328E-02 0.00 1.0 T 36 -110.2369575 0.947952E-02 0.242E-01 0.00 1.0 T 37 -110.2378820 -0.924459E-03 0.231E-01 0.00 1.0 T 38 -110.2440290 -0.614704E-02 0.124E-01 0.00 1.0 T 39 -110.2464523 -0.242324E-02 0.260E-02 0.00 1.0 T 40 -110.2461925 0.259766E-03 0.504E-02 0.00 1.0 T 41 -110.2463952 -0.202673E-03 0.330E-02 0.00 1.0 T 42 -110.2464325 -0.373360E-04 0.289E-02 0.00 1.0 T 43 -110.2465117 -0.791497E-04 0.187E-02 0.00 1.0 T 44 -110.2465084 0.329236E-05 0.195E-02 0.00 1.0 T 45 -110.2465658 -0.574067E-04 0.511E-03 0.00 2.8 T 46 -110.2465671 -0.128730E-05 0.357E-03 0.00 4.0 T 47 -110.2465649 0.221225E-05 0.485E-03 0.00 2.9 T 48 -110.2465684 -0.352935E-05 0.174E-03 0.00 8.1 T 49 -110.2465665 0.189383E-05 0.368E-03 0.00 3.8 T 50 -110.2465680 -0.150500E-05 0.216E-03 0.00 6.5 T 51 -110.2465684 -0.395727E-06 0.124E-03 0.00 11.4 T 52 -110.2465686 -0.211602E-06 0.586E-04 0.00 24.2 T 53 -110.2465686 0.369672E-07 0.728E-04 0.00 19.4 T SCC iter. ... 0 min, 1.935 sec gradient ... 0 min, 0.166 sec * total energy : -110.2150012 Eh change -0.6244177E-02 Eh gradient norm : 0.0078030 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1562311 α lambda -0.5507183E-03 maximum displ.: 0.0552402 α in ANC's #41, #21, #24, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.2423649 -0.110242E+03 0.309E-01 0.00 0.0 T 2 -104.3808876 0.586148E+01 0.812E+00 0.03 1.0 T 3 -106.9622475 -0.258136E+01 0.522E+00 0.07 1.0 T 4 -109.9297254 -0.296748E+01 0.183E+00 0.01 1.0 T 5 -106.9380824 0.299164E+01 0.503E+00 0.03 1.0 T 6 -110.0042245 -0.306614E+01 0.141E+00 0.01 1.0 T 7 -109.8585084 0.145716E+00 0.173E+00 0.02 1.0 T 8 -110.0205138 -0.162005E+00 0.147E+00 0.01 1.0 T 9 -109.7324006 0.288113E+00 0.178E+00 0.00 1.0 T 10 -110.0595080 -0.327107E+00 0.112E+00 0.00 1.0 T 11 -110.0846647 -0.251567E-01 0.101E+00 0.00 1.0 T 12 -110.2275234 -0.142859E+00 0.389E-01 0.00 1.0 T 13 -110.2321210 -0.459761E-02 0.334E-01 0.01 1.0 T 14 -110.2249563 0.716470E-02 0.390E-01 0.01 1.0 T 15 -110.2347736 -0.981729E-02 0.284E-01 0.00 1.0 T 16 -110.2473105 -0.125369E-01 0.113E-01 0.00 1.0 T 17 -110.2441184 0.319207E-02 0.194E-01 0.01 1.0 T 18 -110.2447275 -0.609128E-03 0.155E-01 0.00 1.0 T 19 -110.2478554 -0.312783E-02 0.669E-02 0.00 1.0 T 20 -110.2480322 -0.176870E-03 0.537E-02 0.00 1.0 T 21 -110.2481856 -0.153410E-03 0.514E-02 0.00 1.0 T 22 -110.2479315 0.254096E-03 0.602E-02 0.00 1.0 T 23 -110.2479618 -0.302616E-04 0.619E-02 0.00 1.0 T 24 -110.2481082 -0.146399E-03 0.491E-02 0.00 1.0 T 25 -110.2483891 -0.280923E-03 0.243E-02 0.00 1.0 T 26 -110.2484489 -0.597302E-04 0.156E-02 0.00 1.0 T 27 -110.2484428 0.606581E-05 0.149E-02 0.00 1.0 T 28 -110.2484261 0.167077E-04 0.190E-02 0.00 1.0 T 29 -110.2484650 -0.389038E-04 0.107E-02 0.00 1.3 T 30 -110.2484395 0.254363E-04 0.153E-02 0.00 1.0 T 31 -110.2484726 -0.330744E-04 0.837E-03 0.00 1.7 T 32 -110.2484780 -0.541256E-05 0.359E-03 0.00 3.9 T 33 -110.2484777 0.330567E-06 0.433E-03 0.00 3.3 T 34 -110.2484779 -0.153141E-06 0.405E-03 0.00 3.5 T 35 -110.2484783 -0.412354E-06 0.392E-03 0.00 3.6 T 36 -110.2484743 0.401103E-05 0.615E-03 0.00 2.3 T 37 -110.2484772 -0.298602E-05 0.433E-03 0.00 3.3 T 38 -110.2484801 -0.286691E-05 0.103E-03 0.00 13.8 T 39 -110.2484801 -0.150006E-07 0.995E-04 0.00 14.2 T 40 -110.2484800 0.131375E-06 0.125E-03 0.00 11.3 T 41 -110.2484802 -0.215920E-06 0.400E-04 0.00 35.4 T SCC iter. ... 0 min, 1.133 sec gradient ... 0 min, 0.147 sec * total energy : -110.2169193 Eh change -0.1918046E-02 Eh gradient norm : 0.0070812 Eh/α predicted -0.2831183E-03 ( -85.24%) displ. norm : 0.7219500 α lambda -0.2369451E-02 maximum displ.: 0.2572541 α in ANC's #41, #21, #24, ... ........................................................................ .............................. CYCLE 123 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.2025326 -0.110203E+03 0.900E-01 0.01 0.0 T 2 -101.9593723 0.824316E+01 0.925E+00 0.05 1.0 T 3 -104.7655587 -0.280619E+01 0.724E+00 0.00 1.0 T 4 -108.0477544 -0.328220E+01 0.351E+00 0.02 1.0 T 5 -104.3699631 0.367779E+01 0.646E+00 0.02 1.0 T 6 -107.7400792 -0.337012E+01 0.471E+00 0.06 1.0 T 7 -109.6380652 -0.189799E+01 0.229E+00 0.00 1.0 T 8 -109.2680927 0.369972E+00 0.248E+00 0.01 1.0 T 9 -109.0017753 0.266317E+00 0.286E+00 0.02 1.0 T 10 -106.9498521 0.205192E+01 0.504E+00 0.02 1.0 T 11 -109.5678974 -0.261805E+01 0.249E+00 0.01 1.0 T 12 -109.6002347 -0.323373E-01 0.212E+00 0.02 1.0 T 13 -110.0907430 -0.490508E+00 0.124E+00 0.01 1.0 T 14 -109.7785314 0.312212E+00 0.171E+00 0.00 1.0 T 15 -110.1585073 -0.379976E+00 0.106E+00 0.00 1.0 T 16 -110.1298875 0.286198E-01 0.986E-01 0.00 1.0 T 17 -110.1937751 -0.638876E-01 0.766E-01 0.01 1.0 T 18 -110.2077623 -0.139872E-01 0.620E-01 0.01 1.0 T 19 -110.1807698 0.269925E-01 0.693E-01 0.00 1.0 T 20 -110.1471315 0.336383E-01 0.821E-01 0.00 1.0 T 21 -110.2258202 -0.786887E-01 0.484E-01 0.01 1.0 T 22 -110.0977359 0.128084E+00 0.103E+00 0.00 1.0 T 23 -110.0501225 0.476134E-01 0.118E+00 0.00 1.0 T 24 -110.0619360 -0.118135E-01 0.110E+00 0.00 1.0 T 25 -110.1930187 -0.131083E+00 0.660E-01 0.00 1.0 T 26 -110.1631901 0.298286E-01 0.757E-01 0.00 1.0 T 27 -110.2383813 -0.751912E-01 0.348E-01 0.01 1.0 T 28 -110.2369777 0.140355E-02 0.348E-01 0.01 1.0 T 29 -110.2436029 -0.662521E-02 0.294E-01 0.01 1.0 T 30 -110.2545976 -0.109946E-01 0.130E-01 0.01 1.0 T 31 -110.2531335 0.146403E-02 0.148E-01 0.01 1.0 T 32 -110.2552478 -0.211430E-02 0.824E-02 0.01 1.0 T 33 -110.2549222 0.325601E-03 0.927E-02 0.01 1.0 T 34 -110.2557392 -0.816981E-03 0.568E-02 0.01 1.0 T 35 -110.2561916 -0.452395E-03 0.229E-02 0.01 1.0 T 36 -110.2561011 0.905577E-04 0.351E-02 0.01 1.0 T 37 -110.2561659 -0.648859E-04 0.260E-02 0.01 1.0 T 38 -110.2561525 0.134641E-04 0.271E-02 0.01 1.0 T 39 -110.2562531 -0.100592E-03 0.643E-03 0.01 2.2 T 40 -110.2562450 0.807239E-05 0.970E-03 0.01 1.5 T 41 -110.2562231 0.219263E-04 0.151E-02 0.01 1.0 T 42 -110.2561536 0.694953E-04 0.248E-02 0.01 1.0 T 43 -110.2562390 -0.853971E-04 0.101E-02 0.01 1.4 T 44 -110.2562504 -0.114030E-04 0.659E-03 0.01 2.1 T 45 -110.2562573 -0.687901E-05 0.116E-03 0.01 12.2 T 46 -110.2562556 0.166773E-05 0.337E-03 0.01 4.2 T 47 -110.2562567 -0.108434E-05 0.206E-03 0.01 6.9 T 48 -110.2562537 0.293394E-05 0.464E-03 0.01 3.0 T 49 -110.2562571 -0.332313E-05 0.134E-03 0.01 10.5 T 50 -110.2562573 -0.271966E-06 0.547E-04 0.01 25.8 T 51 -110.2562573 0.110650E-07 0.675E-04 0.01 20.9 T SCC iter. ... 0 min, 1.244 sec gradient ... 0 min, 0.148 sec * total energy : -110.2247695 Eh change -0.7850219E-02 Eh gradient norm : 0.0054500 Eh/α predicted -0.1802219E-02 ( -77.04%) displ. norm : 0.7004797 α lambda -0.1670100E-02 maximum displ.: 0.2403769 α in ANC's #41, #24, #21, ... ........................................................................ .............................. CYCLE 124 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.1798814 -0.110180E+03 0.942E-01 0.01 0.0 T 2 -98.8484134 0.113315E+02 0.982E+00 0.11 1.0 T 3 -104.2199238 -0.537151E+01 0.674E+00 0.02 1.0 T 4 -104.3984877 -0.178564E+00 0.721E+00 0.03 1.0 T 5 -107.9019276 -0.350344E+01 0.381E+00 0.01 1.0 T 6 -107.7966452 0.105282E+00 0.440E+00 0.00 1.0 T 7 -108.2510431 -0.454398E+00 0.485E+00 0.00 1.0 T 8 -108.2133428 0.377003E-01 0.377E+00 0.00 1.0 T 9 -110.0487994 -0.183546E+01 0.134E+00 0.02 1.0 T 10 -108.9631846 0.108561E+01 0.291E+00 0.01 1.0 T 11 -109.9786169 -0.101543E+01 0.144E+00 0.00 1.0 T 12 -109.4823346 0.496282E+00 0.216E+00 0.01 1.0 T 13 -109.9870997 -0.504765E+00 0.147E+00 0.02 1.0 T 14 -110.1702297 -0.183130E+00 0.823E-01 0.00 1.0 T 15 -110.1305969 0.396327E-01 0.950E-01 0.00 1.0 T 16 -110.1680291 -0.374322E-01 0.892E-01 0.00 1.0 T 17 -110.1409317 0.270974E-01 0.963E-01 0.00 1.0 T 18 -110.2121682 -0.712365E-01 0.716E-01 0.01 1.0 T 19 -110.1916239 0.205443E-01 0.712E-01 0.00 1.0 T 20 -110.2444593 -0.528354E-01 0.366E-01 0.02 1.0 T 21 -110.2306020 0.138572E-01 0.453E-01 0.01 1.0 T 22 -110.2382931 -0.769102E-02 0.388E-01 0.01 1.0 T 23 -110.2534716 -0.151785E-01 0.254E-01 0.01 1.0 T 24 -110.2539370 -0.465436E-03 0.241E-01 0.01 1.0 T 25 -110.2535922 0.344844E-03 0.246E-01 0.01 1.0 T 26 -110.2531691 0.423022E-03 0.246E-01 0.01 1.0 T 27 -110.2557949 -0.262577E-02 0.192E-01 0.01 1.0 T 28 -110.2501359 0.565905E-02 0.238E-01 0.01 1.0 T 29 -110.2542000 -0.406414E-02 0.212E-01 0.01 1.0 T 30 -110.2585222 -0.432219E-02 0.114E-01 0.01 1.0 T 31 -110.2598788 -0.135659E-02 0.687E-02 0.01 1.0 T 32 -110.2583423 0.153645E-02 0.116E-01 0.01 1.0 T 33 -110.2601865 -0.184420E-02 0.423E-02 0.01 1.0 T 34 -110.2602845 -0.979583E-04 0.299E-02 0.01 1.0 T 35 -110.2603097 -0.251913E-04 0.285E-02 0.01 1.0 T 36 -110.2603316 -0.218818E-04 0.264E-02 0.01 1.0 T 37 -110.2603533 -0.217905E-04 0.193E-02 0.01 1.0 T 38 -110.2603554 -0.207901E-05 0.165E-02 0.01 1.0 T 39 -110.2603965 -0.410524E-04 0.980E-03 0.01 1.4 T 40 -110.2603987 -0.219465E-05 0.606E-03 0.01 2.3 T 41 -110.2604021 -0.346228E-05 0.454E-03 0.01 3.1 T 42 -110.2603855 0.166819E-04 0.106E-02 0.01 1.3 T 43 -110.2603905 -0.509692E-05 0.898E-03 0.01 1.6 T 44 -110.2604010 -0.104051E-04 0.468E-03 0.01 3.0 T 45 -110.2604040 -0.300250E-05 0.133E-03 0.01 10.6 T 46 -110.2604039 0.435229E-07 0.160E-03 0.01 8.9 T 47 -110.2604039 0.349354E-07 0.155E-03 0.01 9.1 T 48 -110.2604041 -0.225337E-06 0.102E-03 0.01 13.9 T 49 -110.2604040 0.855741E-07 0.121E-03 0.01 11.6 T 50 -110.2604041 -0.822753E-07 0.991E-04 0.01 14.3 T 51 -110.2604043 -0.155664E-06 0.382E-04 0.01 37.0 T SCC iter. ... 0 min, 1.236 sec gradient ... 0 min, 0.147 sec * total energy : -110.2290781 Eh change -0.4308654E-02 Eh gradient norm : 0.0060187 Eh/α predicted -0.1244802E-02 ( -71.11%) displ. norm : 0.7343849 α lambda -0.1670402E-02 maximum displ.: 0.2340398 α in ANC's #41, #24, #19, ... ........................................................................ .............................. CYCLE 125 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.1329355 -0.110133E+03 0.116E+00 0.01 0.0 T 2 -96.7336428 0.133993E+02 0.101E+01 0.13 1.0 T 3 -101.5054730 -0.477183E+01 0.873E+00 0.02 1.0 T 4 -105.4762686 -0.397080E+01 0.628E+00 0.01 1.0 T 5 -109.1970848 -0.372082E+01 0.308E+00 0.01 1.0 T 6 -104.4368834 0.476020E+01 0.789E+00 0.10 1.0 T 7 -107.0637921 -0.262691E+01 0.457E+00 0.03 1.0 T 8 -108.5526293 -0.148884E+01 0.358E+00 0.00 1.0 T 9 -109.1340337 -0.581404E+00 0.293E+00 0.02 1.0 T 10 -109.5083442 -0.374311E+00 0.244E+00 0.02 1.0 T 11 -109.9009522 -0.392608E+00 0.176E+00 0.00 1.0 T 12 -108.8841663 0.101679E+01 0.288E+00 0.01 1.0 T 13 -109.4597063 -0.575540E+00 0.223E+00 0.01 1.0 T 14 -110.0153726 -0.555666E+00 0.149E+00 0.01 1.0 T 15 -109.4837644 0.531608E+00 0.221E+00 0.01 1.0 T 16 -110.0613130 -0.577549E+00 0.122E+00 0.02 1.0 T 17 -110.1650116 -0.103699E+00 0.938E-01 0.01 1.0 T 18 -110.2243478 -0.593361E-01 0.698E-01 0.00 1.0 T 19 -110.2323835 -0.803568E-02 0.540E-01 0.01 1.0 T 20 -110.1894408 0.429427E-01 0.759E-01 0.00 1.0 T 21 -110.2523192 -0.628784E-01 0.365E-01 0.00 1.0 T 22 -110.2415585 0.107607E-01 0.438E-01 0.00 1.0 T 23 -110.1845297 0.570288E-01 0.755E-01 0.00 1.0 T 24 -110.2432913 -0.587616E-01 0.417E-01 0.01 1.0 T 25 -110.2377555 0.553582E-02 0.466E-01 0.00 1.0 T 26 -110.2463312 -0.857574E-02 0.390E-01 0.00 1.0 T 27 -110.2587497 -0.124184E-01 0.189E-01 0.00 1.0 T 28 -110.2607788 -0.202912E-02 0.107E-01 0.00 1.0 T 29 -110.2590652 0.171360E-02 0.141E-01 0.01 1.0 T 30 -110.2585553 0.509887E-03 0.164E-01 0.00 1.0 T 31 -110.2596055 -0.105023E-02 0.115E-01 0.01 1.0 T 32 -110.2575069 0.209857E-02 0.173E-01 0.00 1.0 T 33 -110.2608819 -0.337493E-02 0.844E-02 0.00 1.0 T 34 -110.2560831 0.479877E-02 0.186E-01 0.00 1.0 T 35 -110.2608657 -0.478257E-02 0.767E-02 0.00 1.0 T 36 -110.2614492 -0.583490E-03 0.349E-02 0.01 1.0 T 37 -110.2615304 -0.812645E-04 0.201E-02 0.00 1.0 T 38 -110.2615463 -0.158811E-04 0.174E-02 0.00 1.0 T 39 -110.2615759 -0.296448E-04 0.110E-02 0.00 1.3 T 40 -110.2614761 0.998035E-04 0.263E-02 0.00 1.0 T 41 -110.2615558 -0.796432E-04 0.162E-02 0.00 1.0 T 42 -110.2615615 -0.574172E-05 0.163E-02 0.00 1.0 T 43 -110.2615677 -0.618741E-05 0.121E-02 0.00 1.2 T 44 -110.2615836 -0.159130E-04 0.576E-03 0.00 2.5 T 45 -110.2615395 0.441385E-04 0.172E-02 0.00 1.0 T 46 -110.2615824 -0.429364E-04 0.602E-03 0.00 2.3 T 47 -110.2615875 -0.509089E-05 0.227E-03 0.00 6.2 T 48 -110.2615871 0.369055E-06 0.271E-03 0.00 5.2 T 49 -110.2615881 -0.964985E-06 0.133E-03 0.00 10.6 T 50 -110.2615880 0.756813E-07 0.138E-03 0.00 10.2 T 51 -110.2615883 -0.291125E-06 0.549E-04 0.00 25.8 T 52 -110.2615884 -0.255339E-07 0.270E-04 0.00 52.5 T SCC iter. ... 0 min, 1.281 sec gradient ... 0 min, 0.148 sec * total energy : -110.2305281 Eh change -0.1449922E-02 Eh gradient norm : 0.0064724 Eh/α predicted -0.1285643E-02 ( -11.33%) displ. norm : 0.7417728 α lambda -0.1832036E-02 maximum displ.: 0.2130213 α in ANC's #19, #41, #24, ... ........................................................................ .............................. CYCLE 126 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.0680683 -0.110068E+03 0.143E+00 0.01 0.0 T 2 -93.7637849 0.163043E+02 0.985E+00 0.04 1.0 T 3 -97.4155552 -0.365177E+01 0.103E+01 0.04 1.0 T 4 -105.7686390 -0.835308E+01 0.593E+00 0.03 1.0 T 5 -104.8604285 0.908211E+00 0.639E+00 0.02 1.0 T 6 -106.1581165 -0.129769E+01 0.516E+00 0.01 1.0 T 7 -106.3570743 -0.198958E+00 0.572E+00 0.00 1.0 T 8 -109.5279477 -0.317087E+01 0.285E+00 0.00 1.0 T 9 -109.5812187 -0.532710E-01 0.284E+00 0.00 1.0 T 10 -109.6490240 -0.678053E-01 0.225E+00 0.03 1.0 T 11 -109.6949378 -0.459138E-01 0.195E+00 0.02 1.0 T 12 -110.1312589 -0.436321E+00 0.113E+00 0.00 1.0 T 13 -109.9378581 0.193401E+00 0.153E+00 0.00 1.0 T 14 -110.2125677 -0.274710E+00 0.756E-01 0.01 1.0 T 15 -110.2003142 0.122535E-01 0.682E-01 0.00 1.0 T 16 -110.1546710 0.456432E-01 0.994E-01 0.01 1.0 T 17 -109.5793147 0.575356E+00 0.210E+00 0.00 1.0 T 18 -110.2079744 -0.628660E+00 0.640E-01 0.00 1.0 T 19 -109.9865163 0.221458E+00 0.139E+00 0.00 1.0 T 20 -109.8534355 0.133081E+00 0.165E+00 0.00 1.0 T 21 -110.1086394 -0.255204E+00 0.103E+00 0.00 1.0 T 22 -110.0221388 0.865006E-01 0.130E+00 0.00 1.0 T 23 -110.1606981 -0.138559E+00 0.840E-01 0.00 1.0 T 24 -110.2256940 -0.649960E-01 0.522E-01 0.00 1.0 T 25 -110.2286834 -0.298938E-02 0.499E-01 0.00 1.0 T 26 -110.2265634 0.212004E-02 0.514E-01 0.00 1.0 T 27 -110.2317382 -0.517480E-02 0.477E-01 0.00 1.0 T 28 -110.2230556 0.868256E-02 0.527E-01 0.00 1.0 T 29 -110.2556973 -0.326417E-01 0.199E-01 0.00 1.0 T 30 -110.2576382 -0.194092E-02 0.194E-01 0.00 1.0 T 31 -110.2592761 -0.163789E-02 0.145E-01 0.00 1.0 T 32 -110.2605336 -0.125752E-02 0.100E-01 0.00 1.0 T 33 -110.2531113 0.742234E-02 0.235E-01 0.00 1.0 T 34 -110.2577462 -0.463492E-02 0.161E-01 0.00 1.0 T 35 -110.2608950 -0.314886E-02 0.741E-02 0.00 1.0 T 36 -110.2617051 -0.810033E-03 0.298E-02 0.00 1.0 T 37 -110.2613887 0.316354E-03 0.540E-02 0.00 1.0 T 38 -110.2616260 -0.237248E-03 0.334E-02 0.00 1.0 T 39 -110.2605954 0.103057E-02 0.857E-02 0.01 1.0 T 40 -110.2613330 -0.737567E-03 0.549E-02 0.00 1.0 T 41 -110.2617537 -0.420689E-03 0.143E-02 0.00 1.0 T 42 -110.2617371 0.165117E-04 0.161E-02 0.00 1.0 T 43 -110.2617723 -0.351968E-04 0.471E-03 0.00 3.0 T 44 -110.2617734 -0.110619E-05 0.374E-03 0.00 3.8 T 45 -110.2617726 0.825775E-06 0.384E-03 0.00 3.7 T 46 -110.2617738 -0.114979E-05 0.244E-03 0.00 5.8 T 47 -110.2617723 0.147086E-05 0.388E-03 0.00 3.6 T 48 -110.2617737 -0.144398E-05 0.251E-03 0.00 5.6 T 49 -110.2617736 0.175546E-06 0.259E-03 0.00 5.5 T 50 -110.2617743 -0.778966E-06 0.137E-03 0.00 10.3 T 51 -110.2617746 -0.263050E-06 0.499E-04 0.00 28.3 T 52 -110.2617746 -0.153774E-07 0.347E-04 0.00 40.8 T SCC iter. ... 0 min, 1.277 sec gradient ... 0 min, 0.149 sec * total energy : -110.2310340 Eh change -0.5058876E-03 Eh gradient norm : 0.0072537 Eh/α predicted -0.1420043E-02 ( 180.70%) displ. norm : 0.6105393 α lambda -0.1499409E-02 maximum displ.: 0.1714101 α in ANC's #19, #31, #23, ... ........................................................................ .............................. CYCLE 127 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.0769872 -0.110077E+03 0.141E+00 0.01 0.0 T 2 -94.9219142 0.151551E+02 0.964E+00 0.02 1.0 T 3 -99.7985193 -0.487661E+01 0.818E+00 0.03 1.0 T 4 -106.0260110 -0.622749E+01 0.575E+00 0.06 1.0 T 5 -104.8798105 0.114620E+01 0.705E+00 0.04 1.0 T 6 -107.5899407 -0.271013E+01 0.428E+00 0.02 1.0 T 7 -105.5378530 0.205209E+01 0.619E+00 0.02 1.0 T 8 -108.5121482 -0.297430E+01 0.361E+00 0.02 1.0 T 9 -106.4190189 0.209313E+01 0.522E+00 0.02 1.0 T 10 -106.6691538 -0.250135E+00 0.512E+00 0.02 1.0 T 11 -110.0396312 -0.337048E+01 0.134E+00 0.00 1.0 T 12 -110.0659611 -0.263299E-01 0.154E+00 0.00 1.0 T 13 -109.4051612 0.660800E+00 0.243E+00 0.00 1.0 T 14 -110.0010327 -0.595871E+00 0.137E+00 0.02 1.0 T 15 -110.1266309 -0.125598E+00 0.109E+00 0.00 1.0 T 16 -110.1606272 -0.339963E-01 0.846E-01 0.00 1.0 T 17 -110.2418808 -0.812536E-01 0.474E-01 0.00 1.0 T 18 -110.2286794 0.132014E-01 0.509E-01 0.00 1.0 T 19 -110.2247221 0.395724E-02 0.582E-01 0.00 1.0 T 20 -110.1877048 0.370173E-01 0.735E-01 0.02 1.0 T 21 -110.1856219 0.208289E-02 0.724E-01 0.02 1.0 T 22 -110.2035452 -0.179233E-01 0.653E-01 0.01 1.0 T 23 -110.2362938 -0.327487E-01 0.414E-01 0.00 1.0 T 24 -110.2349723 0.132158E-02 0.557E-01 0.00 1.0 T 25 -110.2281441 0.682815E-02 0.542E-01 0.00 1.0 T 26 -110.2199961 0.814799E-02 0.570E-01 0.00 1.0 T 27 -110.2541996 -0.342035E-01 0.271E-01 0.00 1.0 T 28 -110.2426292 0.115704E-01 0.393E-01 0.01 1.0 T 29 -110.2569763 -0.143471E-01 0.220E-01 0.01 1.0 T 30 -110.2592121 -0.223585E-02 0.150E-01 0.01 1.0 T 31 -110.2606147 -0.140257E-02 0.955E-02 0.00 1.0 T 32 -110.2616346 -0.101990E-02 0.592E-02 0.00 1.0 T 33 -110.2615629 0.717156E-04 0.669E-02 0.00 1.0 T 34 -110.2553405 0.622241E-02 0.201E-01 0.01 1.0 T 35 -110.2608946 -0.555408E-02 0.872E-02 0.00 1.0 T 36 -110.2611644 -0.269836E-03 0.802E-02 0.01 1.0 T 37 -110.2619087 -0.744272E-03 0.376E-02 0.00 1.0 T 38 -110.2620559 -0.147240E-03 0.217E-02 0.00 1.0 T 39 -110.2620154 0.404612E-04 0.241E-02 0.00 1.0 T 40 -110.2620335 -0.180882E-04 0.204E-02 0.00 1.0 T 41 -110.2620317 0.186565E-05 0.214E-02 0.00 1.0 T 42 -110.2619940 0.376290E-04 0.264E-02 0.00 1.0 T 43 -110.2620491 -0.550820E-04 0.187E-02 0.00 1.0 T 44 -110.2621025 -0.534128E-04 0.565E-03 0.00 2.5 T 45 -110.2621019 0.683814E-06 0.627E-03 0.00 2.3 T 46 -110.2621041 -0.221070E-05 0.410E-03 0.00 3.5 T 47 -110.2621039 0.202545E-06 0.364E-03 0.00 3.9 T 48 -110.2621057 -0.185848E-05 0.706E-04 0.00 20.0 T 49 -110.2621053 0.439132E-06 0.177E-03 0.00 8.0 T 50 -110.2621055 -0.198650E-06 0.142E-03 0.00 9.9 T 51 -110.2621057 -0.218653E-06 0.703E-04 0.00 20.1 T 52 -110.2621057 -0.317845E-07 0.535E-04 0.00 26.5 T SCC iter. ... 0 min, 1.265 sec gradient ... 0 min, 0.152 sec * total energy : -110.2316502 Eh change -0.6161999E-03 Eh gradient norm : 0.0086214 Eh/α predicted -0.1029163E-02 ( 67.02%) displ. norm : 0.4957208 α lambda -0.1444074E-02 maximum displ.: 0.1505324 α in ANC's #23, #31, #50, ... ........................................................................ .............................. CYCLE 128 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.0847712 -0.110085E+03 0.137E+00 0.01 0.0 T 2 -100.0752446 0.100095E+02 0.881E+00 0.11 1.0 T 3 -102.4019814 -0.232674E+01 0.824E+00 0.08 1.0 T 4 -105.1405894 -0.273861E+01 0.571E+00 0.05 1.0 T 5 -103.7685500 0.137204E+01 0.701E+00 0.02 1.0 T 6 -106.1177471 -0.234920E+01 0.569E+00 0.03 1.0 T 7 -108.7404060 -0.262266E+01 0.280E+00 0.01 1.0 T 8 -107.9023646 0.838041E+00 0.385E+00 0.02 1.0 T 9 -109.5106496 -0.160829E+01 0.283E+00 0.00 1.0 T 10 -109.0017488 0.508901E+00 0.267E+00 0.03 1.0 T 11 -107.9221245 0.107962E+01 0.474E+00 0.03 1.0 T 12 -108.1866578 -0.264533E+00 0.367E+00 0.03 1.0 T 13 -109.9832137 -0.179656E+01 0.141E+00 0.03 1.0 T 14 -109.9273492 0.558645E-01 0.153E+00 0.00 1.0 T 15 -110.0121617 -0.848124E-01 0.136E+00 0.00 1.0 T 16 -110.0707902 -0.586285E-01 0.119E+00 0.00 1.0 T 17 -110.1167981 -0.460079E-01 0.104E+00 0.00 1.0 T 18 -110.1068723 0.992584E-02 0.106E+00 0.00 1.0 T 19 -109.9118625 0.195010E+00 0.156E+00 0.00 1.0 T 20 -110.0474028 -0.135540E+00 0.122E+00 0.00 1.0 T 21 -110.1770895 -0.129687E+00 0.855E-01 0.00 1.0 T 22 -110.1010227 0.760669E-01 0.105E+00 0.00 1.0 T 23 -110.2380401 -0.137017E+00 0.465E-01 0.00 1.0 T 24 -110.2495629 -0.115228E-01 0.321E-01 0.00 1.0 T 25 -110.2573634 -0.780049E-02 0.211E-01 0.00 1.0 T 26 -110.2572988 0.645709E-04 0.200E-01 0.00 1.0 T 27 -110.2582765 -0.977691E-03 0.180E-01 0.00 1.0 T 28 -110.2569980 0.127849E-02 0.182E-01 0.00 1.0 T 29 -110.2579262 -0.928192E-03 0.164E-01 0.00 1.0 T 30 -110.2597714 -0.184519E-02 0.117E-01 0.00 1.0 T 31 -110.2588989 0.872490E-03 0.136E-01 0.00 1.0 T 32 -110.2525401 0.635887E-02 0.230E-01 0.01 1.0 T 33 -110.2600828 -0.754273E-02 0.802E-02 0.00 1.0 T 34 -110.2608228 -0.740034E-03 0.513E-02 0.00 1.0 T 35 -110.2609414 -0.118616E-03 0.348E-02 0.00 1.0 T 36 -110.2601311 0.810333E-03 0.801E-02 0.00 1.0 T 37 -110.2603686 -0.237535E-03 0.637E-02 0.00 1.0 T 38 -110.2610173 -0.648679E-03 0.186E-02 0.00 1.0 T 39 -110.2609804 0.369401E-04 0.248E-02 0.00 1.0 T 40 -110.2610717 -0.913046E-04 0.562E-03 0.00 2.5 T 41 -110.2610698 0.186151E-05 0.681E-03 0.00 2.1 T 42 -110.2610374 0.324305E-04 0.154E-02 0.00 1.0 T 43 -110.2610751 -0.376963E-04 0.360E-03 0.00 3.9 T 44 -110.2610758 -0.723546E-06 0.200E-03 0.00 7.1 T 45 -110.2610720 0.385582E-05 0.512E-03 0.00 2.8 T 46 -110.2610738 -0.180384E-05 0.403E-03 0.00 3.5 T 47 -110.2610752 -0.147917E-05 0.276E-03 0.00 5.1 T 48 -110.2610754 -0.144648E-06 0.252E-03 0.00 5.6 T 49 -110.2610757 -0.309995E-06 0.203E-03 0.00 7.0 T 50 -110.2610762 -0.534587E-06 0.740E-04 0.00 19.1 T 51 -110.2610763 -0.702032E-07 0.166E-04 0.00 85.4 T SCC iter. ... 0 min, 2.082 sec gradient ... 0 min, 0.152 sec * total energy : -110.2309599 Eh change 0.6902907E-03 Eh gradient norm : 0.0087905 Eh/α predicted -0.8994909E-03 (-230.31%) displ. norm : 0.5519454 α lambda -0.1465613E-02 maximum displ.: 0.1483688 α in ANC's #31, #7, #19, ... ........................................................................ .............................. CYCLE 129 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.0474564 -0.110047E+03 0.144E+00 0.02 0.0 T 2 -98.4524887 0.115950E+02 0.997E+00 0.07 1.0 T 3 -101.1250953 -0.267261E+01 0.914E+00 0.03 1.0 T 4 -105.8182062 -0.469311E+01 0.561E+00 0.03 1.0 T 5 -104.3586886 0.145952E+01 0.689E+00 0.05 1.0 T 6 -106.8647950 -0.250611E+01 0.486E+00 0.01 1.0 T 7 -105.0998841 0.176491E+01 0.673E+00 0.02 1.0 T 8 -108.8639972 -0.376411E+01 0.368E+00 0.04 1.0 T 9 -109.3924664 -0.528469E+00 0.272E+00 0.03 1.0 T 10 -107.5956480 0.179682E+01 0.380E+00 0.03 1.0 T 11 -109.2388982 -0.164325E+01 0.293E+00 0.03 1.0 T 12 -109.1054102 0.133488E+00 0.267E+00 0.03 1.0 T 13 -110.0324840 -0.927074E+00 0.143E+00 0.02 1.0 T 14 -110.1024470 -0.699630E-01 0.121E+00 0.01 1.0 T 15 -110.1961615 -0.937145E-01 0.852E-01 0.00 1.0 T 16 -109.9785354 0.217626E+00 0.140E+00 0.00 1.0 T 17 -110.1505357 -0.172000E+00 0.990E-01 0.00 1.0 T 18 -110.2065388 -0.560031E-01 0.744E-01 0.01 1.0 T 19 -110.2055929 0.945917E-03 0.716E-01 0.01 1.0 T 20 -110.2328555 -0.272626E-01 0.503E-01 0.01 1.0 T 21 -110.2516412 -0.187857E-01 0.334E-01 0.00 1.0 T 22 -110.2555243 -0.388307E-02 0.239E-01 0.00 1.0 T 23 -110.2474227 0.810162E-02 0.345E-01 0.00 1.0 T 24 -110.2288706 0.185520E-01 0.470E-01 0.00 1.0 T 25 -110.2333397 -0.446903E-02 0.433E-01 0.00 1.0 T 26 -110.2567220 -0.233823E-01 0.215E-01 0.00 1.0 T 27 -110.2513502 0.537177E-02 0.293E-01 0.00 1.0 T 28 -110.2497123 0.163792E-02 0.285E-01 0.00 1.0 T 29 -110.2612208 -0.115085E-01 0.115E-01 0.00 1.0 T 30 -110.2619158 -0.695006E-03 0.993E-02 0.00 1.0 T 31 -110.2627944 -0.878639E-03 0.578E-02 0.00 1.0 T 32 -110.2608320 0.196240E-02 0.123E-01 0.00 1.0 T 33 -110.2629639 -0.213186E-02 0.315E-02 0.00 1.0 T 34 -110.2626231 0.340808E-03 0.542E-02 0.00 1.0 T 35 -110.2628318 -0.208663E-03 0.416E-02 0.00 1.0 T 36 -110.2625713 0.260424E-03 0.585E-02 0.00 1.0 T 37 -110.2629222 -0.350914E-03 0.309E-02 0.00 1.0 T 38 -110.2630711 -0.148812E-03 0.747E-03 0.00 1.9 T 39 -110.2630607 0.103921E-04 0.107E-02 0.00 1.3 T 40 -110.2630439 0.167972E-04 0.138E-02 0.00 1.0 T 41 -110.2630703 -0.264412E-04 0.604E-03 0.00 2.3 T 42 -110.2630694 0.907453E-06 0.673E-03 0.00 2.1 T 43 -110.2630738 -0.436219E-05 0.282E-03 0.00 5.0 T 44 -110.2630719 0.184952E-05 0.431E-03 0.00 3.3 T 45 -110.2630655 0.643760E-05 0.761E-03 0.00 1.9 T 46 -110.2630741 -0.865811E-05 0.132E-03 0.00 10.7 T 47 -110.2630742 -0.532273E-07 0.115E-03 0.00 12.3 T 48 -110.2630742 -0.850505E-09 0.108E-03 0.00 13.0 T 49 -110.2630743 -0.162156E-06 0.491E-04 0.00 28.8 T 50 -110.2630742 0.134682E-06 0.101E-03 0.00 14.0 T 51 -110.2630743 -0.968845E-07 0.642E-04 0.00 22.0 T SCC iter. ... 0 min, 2.050 sec gradient ... 0 min, 0.152 sec * total energy : -110.2334086 Eh change -0.2448773E-02 Eh gradient norm : 0.0085962 Eh/α predicted -0.9560516E-03 ( -60.96%) displ. norm : 0.5707742 α lambda -0.1581252E-02 maximum displ.: 0.1556236 α in ANC's #7, #19, #3, ... ........................................................................ .............................. CYCLE 130 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.0100758 -0.110010E+03 0.155E+00 0.03 0.0 T 2 -97.8531093 0.121570E+02 0.103E+01 0.15 1.0 T 3 -101.7288692 -0.387576E+01 0.840E+00 0.06 1.0 T 4 -102.1609304 -0.432061E+00 0.808E+00 0.04 1.0 T 5 -106.6271206 -0.446619E+01 0.513E+00 0.07 1.0 T 6 -104.0466915 0.258043E+01 0.693E+00 0.02 1.0 T 7 -107.8532415 -0.380655E+01 0.446E+00 0.01 1.0 T 8 -109.6647733 -0.181153E+01 0.266E+00 0.00 1.0 T 9 -108.6996020 0.965171E+00 0.355E+00 0.06 1.0 T 10 -107.8060924 0.893510E+00 0.374E+00 0.03 1.0 T 11 -107.6413034 0.164789E+00 0.383E+00 0.02 1.0 T 12 -110.0600681 -0.241876E+01 0.142E+00 0.02 1.0 T 13 -108.9142300 0.114584E+01 0.274E+00 0.02 1.0 T 14 -109.9249123 -0.101068E+01 0.151E+00 0.02 1.0 T 15 -108.4862752 0.143864E+01 0.357E+00 0.01 1.0 T 16 -109.4036446 -0.917369E+00 0.256E+00 0.00 1.0 T 17 -108.9855090 0.418136E+00 0.298E+00 0.01 1.0 T 18 -109.6993530 -0.713844E+00 0.199E+00 0.00 1.0 T 19 -108.0314890 0.166786E+01 0.398E+00 0.02 1.0 T 20 -108.8217129 -0.790224E+00 0.315E+00 0.00 1.0 T 21 -109.5401260 -0.718413E+00 0.220E+00 0.00 1.0 T 22 -109.7213602 -0.181234E+00 0.189E+00 0.00 1.0 T 23 -110.2312853 -0.509925E+00 0.558E-01 0.00 1.0 T 24 -109.8587076 0.372578E+00 0.161E+00 0.00 1.0 T 25 -110.1288661 -0.270158E+00 0.926E-01 0.00 1.0 T 26 -110.1340876 -0.522151E-02 0.926E-01 0.00 1.0 T 27 -110.1821613 -0.480737E-01 0.732E-01 0.00 1.0 T 28 -110.2511755 -0.690142E-01 0.382E-01 0.00 1.0 T 29 -110.2558408 -0.466538E-02 0.336E-01 0.00 1.0 T 30 -110.2532042 0.263668E-02 0.327E-01 0.01 1.0 T 31 -110.2392868 0.139173E-01 0.437E-01 0.01 1.0 T 32 -110.2121380 0.271488E-01 0.582E-01 0.02 1.0 T 33 -110.2373080 -0.251700E-01 0.442E-01 0.01 1.0 T 34 -110.2475258 -0.102178E-01 0.368E-01 0.01 1.0 T 35 -110.2561762 -0.865035E-02 0.287E-01 0.01 1.0 T 36 -110.2687682 -0.125920E-01 0.864E-02 0.00 1.0 T 37 -110.2667376 0.203068E-02 0.142E-01 0.00 1.0 T 38 -110.2690268 -0.228922E-02 0.793E-02 0.00 1.0 T 39 -110.2699130 -0.886248E-03 0.234E-02 0.00 1.0 T 40 -110.2690832 0.829796E-03 0.746E-02 0.00 1.0 T 41 -110.2695644 -0.481143E-03 0.509E-02 0.00 1.0 T 42 -110.2698983 -0.333915E-03 0.226E-02 0.00 1.0 T 43 -110.2697858 0.112519E-03 0.341E-02 0.00 1.0 T 44 -110.2699587 -0.172903E-03 0.899E-03 0.00 1.6 T 45 -110.2699243 0.344067E-04 0.165E-02 0.00 1.0 T 46 -110.2697609 0.163319E-03 0.348E-02 0.00 1.0 T 47 -110.2699072 -0.146290E-03 0.183E-02 0.00 1.0 T 48 -110.2699513 -0.440253E-04 0.914E-03 0.00 1.5 T 49 -110.2699538 -0.251748E-05 0.869E-03 0.00 1.6 T 50 -110.2699643 -0.105345E-04 0.255E-03 0.00 5.6 T 51 -110.2699648 -0.514142E-06 0.135E-03 0.00 10.5 T 52 -110.2699650 -0.164137E-06 0.704E-04 0.00 20.1 T 53 -110.2699650 -0.475054E-07 0.280E-04 0.00 50.5 T SCC iter. ... 0 min, 1.982 sec gradient ... 0 min, 0.148 sec * total energy : -110.2407152 Eh change -0.7306528E-02 Eh gradient norm : 0.0084248 Eh/α predicted -0.1048201E-02 ( -85.65%) displ. norm : 0.5434204 α lambda -0.1108066E-02 maximum displ.: 0.1585746 α in ANC's #7, #19, #3, ... ........................................................................ .............................. CYCLE 131 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.0748962 -0.110075E+03 0.141E+00 0.02 0.0 T 2 -98.4511449 0.116238E+02 0.981E+00 0.14 1.0 T 3 -104.3122244 -0.586108E+01 0.698E+00 0.05 1.0 T 4 -105.7379514 -0.142573E+01 0.612E+00 0.01 1.0 T 5 -107.3091136 -0.157116E+01 0.477E+00 0.05 1.0 T 6 -104.8161159 0.249300E+01 0.651E+00 0.03 1.0 T 7 -109.7058436 -0.488973E+01 0.209E+00 0.03 1.0 T 8 -108.4279855 0.127786E+01 0.362E+00 0.02 1.0 T 9 -109.4853238 -0.105734E+01 0.253E+00 0.02 1.0 T 10 -109.7226814 -0.237358E+00 0.215E+00 0.00 1.0 T 11 -109.8766642 -0.153983E+00 0.189E+00 0.02 1.0 T 12 -110.0433667 -0.166702E+00 0.129E+00 0.02 1.0 T 13 -109.6593278 0.384039E+00 0.233E+00 0.01 1.0 T 14 -110.1723218 -0.512994E+00 0.975E-01 0.00 1.0 T 15 -110.2431013 -0.707795E-01 0.713E-01 0.00 1.0 T 16 -110.2142015 0.288998E-01 0.822E-01 0.00 1.0 T 17 -110.2308742 -0.166727E-01 0.609E-01 0.01 1.0 T 18 -110.2218885 0.898566E-02 0.653E-01 0.01 1.0 T 19 -110.1987750 0.231135E-01 0.774E-01 0.01 1.0 T 20 -110.2167553 -0.179803E-01 0.637E-01 0.01 1.0 T 21 -110.2521559 -0.354005E-01 0.475E-01 0.00 1.0 T 22 -110.2549196 -0.276369E-02 0.439E-01 0.00 1.0 T 23 -110.2590192 -0.409967E-02 0.402E-01 0.00 1.0 T 24 -110.2669544 -0.793514E-02 0.286E-01 0.00 1.0 T 25 -110.2534454 0.135090E-01 0.417E-01 0.00 1.0 T 26 -110.2718820 -0.184366E-01 0.189E-01 0.00 1.0 T 27 -110.2746000 -0.271800E-02 0.162E-01 0.00 1.0 T 28 -110.2693059 0.529408E-02 0.246E-01 0.00 1.0 T 29 -110.2751176 -0.581165E-02 0.119E-01 0.00 1.0 T 30 -110.2744626 0.654944E-03 0.128E-01 0.00 1.0 T 31 -110.2769140 -0.245139E-02 0.309E-02 0.00 1.0 T 32 -110.2767836 0.130447E-03 0.411E-02 0.00 1.0 T 33 -110.2769108 -0.127255E-03 0.307E-02 0.00 1.0 T 34 -110.2767023 0.208562E-03 0.450E-02 0.00 1.0 T 35 -110.2768381 -0.135840E-03 0.367E-02 0.00 1.0 T 36 -110.2769996 -0.161457E-03 0.164E-02 0.00 1.0 T 37 -110.2770279 -0.283060E-04 0.728E-03 0.00 1.9 T 38 -110.2770208 0.707117E-05 0.897E-03 0.00 1.6 T 39 -110.2770297 -0.890087E-05 0.552E-03 0.00 2.6 T 40 -110.2770332 -0.354076E-05 0.266E-03 0.00 5.3 T 41 -110.2770340 -0.731318E-06 0.238E-03 0.00 5.9 T 42 -110.2770300 0.391949E-05 0.535E-03 0.00 2.6 T 43 -110.2770320 -0.191284E-05 0.386E-03 0.00 3.7 T 44 -110.2770329 -0.953507E-06 0.300E-03 0.00 4.7 T 45 -110.2770343 -0.140493E-05 0.931E-04 0.00 15.2 T 46 -110.2770342 0.741291E-07 0.107E-03 0.00 13.3 T 47 -110.2770344 -0.148974E-06 0.488E-04 0.00 29.0 T 48 -110.2770344 -0.864415E-08 0.396E-04 0.00 35.7 T SCC iter. ... 0 min, 1.166 sec gradient ... 0 min, 0.149 sec * total energy : -110.2482199 Eh change -0.7504705E-02 Eh gradient norm : 0.0088462 Eh/α predicted -0.7176494E-03 ( -90.44%) displ. norm : 0.5865210 α lambda -0.1488555E-02 maximum displ.: 0.1744775 α in ANC's #7, #3, #10, ... ........................................................................ .............................. CYCLE 132 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.9998223 -0.110000E+03 0.184E+00 0.02 0.0 T 2 -91.9831578 0.180167E+02 0.111E+01 0.07 1.0 T 3 -102.3304980 -0.103473E+02 0.808E+00 0.10 1.0 T 4 -102.3045813 0.259166E-01 0.746E+00 0.04 1.0 T 5 -106.3518895 -0.404731E+01 0.540E+00 0.06 1.0 T 6 -105.3431814 0.100871E+01 0.646E+00 0.04 1.0 T 7 -106.0195568 -0.676375E+00 0.550E+00 0.03 1.0 T 8 -108.6350274 -0.261547E+01 0.333E+00 0.06 1.0 T 9 -109.4160376 -0.781010E+00 0.250E+00 0.00 1.0 T 10 -109.8465651 -0.430527E+00 0.208E+00 0.00 1.0 T 11 -109.8377023 0.886271E-02 0.192E+00 0.00 1.0 T 12 -109.4656529 0.372049E+00 0.235E+00 0.00 1.0 T 13 -109.8725419 -0.406889E+00 0.175E+00 0.02 1.0 T 14 -109.3389487 0.533593E+00 0.227E+00 0.03 1.0 T 15 -110.1515248 -0.812576E+00 0.115E+00 0.00 1.0 T 16 -110.1065521 0.449727E-01 0.123E+00 0.01 1.0 T 17 -110.1733668 -0.668147E-01 0.824E-01 0.02 1.0 T 18 -110.1824684 -0.910160E-02 0.918E-01 0.01 1.0 T 19 -110.1881969 -0.572849E-02 0.865E-01 0.01 1.0 T 20 -110.1221655 0.660314E-01 0.108E+00 0.01 1.0 T 21 -110.2274483 -0.105283E+00 0.696E-01 0.00 1.0 T 22 -110.2472347 -0.197863E-01 0.567E-01 0.00 1.0 T 23 -110.1656984 0.815362E-01 0.866E-01 0.02 1.0 T 24 -110.2593263 -0.936279E-01 0.433E-01 0.01 1.0 T 25 -110.2740587 -0.147324E-01 0.311E-01 0.00 1.0 T 26 -110.2693147 0.474390E-02 0.329E-01 0.01 1.0 T 27 -110.2671474 0.216734E-02 0.345E-01 0.00 1.0 T 28 -110.2774909 -0.103435E-01 0.232E-01 0.00 1.0 T 29 -110.2859327 -0.844179E-02 0.514E-02 0.00 1.0 T 30 -110.2853390 0.593725E-03 0.794E-02 0.00 1.0 T 31 -110.2814831 0.385594E-02 0.169E-01 0.00 1.0 T 32 -110.2804492 0.103387E-02 0.191E-01 0.00 1.0 T 33 -110.2836910 -0.324182E-02 0.126E-01 0.00 1.0 T 34 -110.2860937 -0.240264E-02 0.295E-02 0.00 1.0 T 35 -110.2860576 0.360496E-04 0.371E-02 0.00 1.0 T 36 -110.2861870 -0.129401E-03 0.114E-02 0.00 1.2 T 37 -110.2861578 0.292389E-04 0.196E-02 0.00 1.0 T 38 -110.2861177 0.400301E-04 0.242E-02 0.00 1.0 T 39 -110.2858231 0.294662E-03 0.485E-02 0.00 1.0 T 40 -110.2860931 -0.269986E-03 0.258E-02 0.00 1.0 T 41 -110.2861874 -0.942995E-04 0.109E-02 0.00 1.3 T 42 -110.2862005 -0.131224E-04 0.737E-03 0.00 1.9 T 43 -110.2861967 0.374712E-05 0.846E-03 0.00 1.7 T 44 -110.2861951 0.169042E-05 0.964E-03 0.00 1.5 T 45 -110.2861779 0.171233E-04 0.138E-02 0.00 1.0 T 46 -110.2862058 -0.278410E-04 0.330E-03 0.00 4.3 T 47 -110.2862070 -0.119332E-05 0.133E-03 0.00 10.7 T 48 -110.2862070 -0.595954E-07 0.112E-03 0.00 12.6 T 49 -110.2862068 0.261942E-06 0.168E-03 0.00 8.4 T 50 -110.2862068 -0.454617E-07 0.167E-03 0.00 8.5 T 51 -110.2862071 -0.244272E-06 0.103E-03 0.00 13.7 T 52 -110.2862072 -0.131061E-06 0.476E-04 0.00 29.7 T 53 -110.2862072 -0.260798E-07 0.300E-04 0.00 47.2 T SCC iter. ... 0 min, 1.290 sec gradient ... 0 min, 0.148 sec * total energy : -110.2577395 Eh change -0.9519591E-02 Eh gradient norm : 0.0082782 Eh/α predicted -0.1000317E-02 ( -89.49%) displ. norm : 0.6454889 α lambda -0.1527745E-02 maximum displ.: 0.1880031 α in ANC's #7, #3, #44, ... ........................................................................ .............................. CYCLE 133 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.9441391 -0.109944E+03 0.203E+00 0.00 0.0 T 2 -92.5768255 0.173673E+02 0.106E+01 0.15 1.0 T 3 -103.1103659 -0.105335E+02 0.707E+00 0.02 1.0 T 4 -98.6497709 0.446059E+01 0.859E+00 0.06 1.0 T 5 -107.1752896 -0.852552E+01 0.493E+00 0.04 1.0 T 6 -106.1891308 0.986159E+00 0.554E+00 0.05 1.0 T 7 -105.2323716 0.956759E+00 0.615E+00 0.02 1.0 T 8 -106.9441356 -0.171176E+01 0.489E+00 0.01 1.0 T 9 -107.9906469 -0.104651E+01 0.381E+00 0.03 1.0 T 10 -107.5077280 0.482919E+00 0.438E+00 0.03 1.0 T 11 -108.5076230 -0.999895E+00 0.319E+00 0.05 1.0 T 12 -108.5227259 -0.151029E-01 0.322E+00 0.03 1.0 T 13 -109.4048470 -0.882121E+00 0.243E+00 0.03 1.0 T 14 -109.5990554 -0.194208E+00 0.247E+00 0.00 1.0 T 15 -110.0578724 -0.458817E+00 0.130E+00 0.00 1.0 T 16 -109.8874157 0.170457E+00 0.173E+00 0.04 1.0 T 17 -110.2512513 -0.363836E+00 0.628E-01 0.01 1.0 T 18 -109.5792756 0.671976E+00 0.232E+00 0.00 1.0 T 19 -109.3004323 0.278843E+00 0.267E+00 0.01 1.0 T 20 -110.2678119 -0.967380E+00 0.603E-01 0.00 1.0 T 21 -110.2103270 0.574849E-01 0.820E-01 0.02 1.0 T 22 -110.2434058 -0.330788E-01 0.708E-01 0.00 1.0 T 23 -109.8430683 0.400338E+00 0.186E+00 0.00 1.0 T 24 -109.6088469 0.234221E+00 0.221E+00 0.00 1.0 T 25 -109.8668604 -0.258013E+00 0.170E+00 0.00 1.0 T 26 -110.2163988 -0.349538E+00 0.754E-01 0.00 1.0 T 27 -110.2932193 -0.768205E-01 0.300E-01 0.01 1.0 T 28 -110.2873347 0.588455E-02 0.334E-01 0.01 1.0 T 29 -110.2967644 -0.942965E-02 0.233E-01 0.01 1.0 T 30 -110.2785468 0.182175E-01 0.401E-01 0.01 1.0 T 31 -110.2985342 -0.199873E-01 0.204E-01 0.01 1.0 T 32 -110.2908143 0.771988E-02 0.296E-01 0.01 1.0 T 33 -110.3004007 -0.958641E-02 0.147E-01 0.01 1.0 T 34 -110.2990539 0.134683E-02 0.166E-01 0.01 1.0 T 35 -110.2969324 0.212144E-02 0.188E-01 0.01 1.0 T 36 -110.3008246 -0.389218E-02 0.109E-01 0.01 1.0 T 37 -110.3008126 0.119530E-04 0.103E-01 0.01 1.0 T 38 -110.3011557 -0.343056E-03 0.891E-02 0.01 1.0 T 39 -110.3017643 -0.608609E-03 0.665E-02 0.01 1.0 T 40 -110.2975421 0.422225E-02 0.172E-01 0.01 1.0 T 41 -110.3023028 -0.476071E-02 0.237E-02 0.01 1.0 T 42 -110.3023239 -0.211189E-04 0.209E-02 0.01 1.0 T 43 -110.3022247 0.991473E-04 0.317E-02 0.01 1.0 T 44 -110.3023612 -0.136456E-03 0.517E-03 0.01 2.7 T 45 -110.3023268 0.344388E-04 0.152E-02 0.01 1.0 T 46 -110.3023597 -0.329713E-04 0.552E-03 0.01 2.6 T 47 -110.3023588 0.919616E-06 0.588E-03 0.01 2.4 T 48 -110.3023626 -0.374557E-05 0.240E-03 0.01 5.9 T 49 -110.3023628 -0.252018E-06 0.211E-03 0.01 6.7 T 50 -110.3023633 -0.467993E-06 0.762E-04 0.01 18.6 T 51 -110.3023617 0.159181E-05 0.322E-03 0.01 4.4 T 52 -110.3023627 -0.102936E-05 0.205E-03 0.01 6.9 T 53 -110.3023612 0.156263E-05 0.374E-03 0.01 3.8 T 54 -110.3023628 -0.161932E-05 0.192E-03 0.01 7.4 T 55 -110.3023631 -0.345252E-06 0.131E-03 0.01 10.8 T 56 -110.3023633 -0.143747E-06 0.748E-04 0.01 18.9 T SCC iter. ... 0 min, 1.366 sec gradient ... 0 min, 0.148 sec * total energy : -110.2742244 Eh change -0.1648498E-01 Eh gradient norm : 0.0076562 Eh/α predicted -0.1082150E-02 ( -93.44%) displ. norm : 0.5468415 α lambda -0.1426841E-02 maximum displ.: 0.1419823 α in ANC's #7, #44, #45, ... ........................................................................ .............................. CYCLE 134 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.7031667 -0.109703E+03 0.244E+00 0.00 0.0 T 2 -92.6747619 0.170284E+02 0.109E+01 0.03 1.0 T 3 -97.0386147 -0.436385E+01 0.869E+00 0.06 1.0 T 4 -99.6218387 -0.258322E+01 0.822E+00 0.03 1.0 T 5 -106.7551866 -0.713335E+01 0.524E+00 0.07 1.0 T 6 -104.9315383 0.182365E+01 0.638E+00 0.02 1.0 T 7 -108.3302665 -0.339873E+01 0.408E+00 0.00 1.0 T 8 -108.1521328 0.178134E+00 0.370E+00 0.05 1.0 T 9 -107.7084983 0.443634E+00 0.370E+00 0.00 1.0 T 10 -108.3151457 -0.606647E+00 0.336E+00 0.04 1.0 T 11 -109.0141333 -0.698988E+00 0.283E+00 0.02 1.0 T 12 -109.8979109 -0.883778E+00 0.167E+00 0.00 1.0 T 13 -108.8277674 0.107014E+01 0.289E+00 0.05 1.0 T 14 -109.4645453 -0.636778E+00 0.222E+00 0.04 1.0 T 15 -108.2774995 0.118705E+01 0.335E+00 0.04 1.0 T 16 -110.0874372 -0.180994E+01 0.163E+00 0.00 1.0 T 17 -109.9564778 0.130959E+00 0.195E+00 0.02 1.0 T 18 -109.2113123 0.745165E+00 0.280E+00 0.00 1.0 T 19 -109.9215692 -0.710257E+00 0.200E+00 0.02 1.0 T 20 -108.5728625 0.134871E+01 0.344E+00 0.00 1.0 T 21 -107.3225934 0.125027E+01 0.471E+00 0.02 1.0 T 22 -108.1281803 -0.805587E+00 0.394E+00 0.02 1.0 T 23 -109.1089332 -0.980753E+00 0.282E+00 0.00 1.0 T 24 -110.0107537 -0.901820E+00 0.140E+00 0.00 1.0 T 25 -108.8473161 0.116344E+01 0.318E+00 0.01 1.0 T 26 -109.3953852 -0.548069E+00 0.250E+00 0.00 1.0 T 27 -110.2777921 -0.882407E+00 0.588E-01 0.00 1.0 T 28 -110.1500482 0.127744E+00 0.103E+00 0.00 1.0 T 29 -109.9555851 0.194463E+00 0.151E+00 0.00 1.0 T 30 -110.2931335 -0.337548E+00 0.439E-01 0.00 1.0 T 31 -110.3193984 -0.262649E-01 0.232E-01 0.01 1.0 T 32 -110.3230227 -0.362436E-02 0.125E-01 0.01 1.0 T 33 -110.3216826 0.134012E-02 0.134E-01 0.01 1.0 T 34 -110.3232845 -0.160187E-02 0.882E-02 0.01 1.0 T 35 -110.3157064 0.757811E-02 0.221E-01 0.01 1.0 T 36 -110.3107862 0.492013E-02 0.285E-01 0.01 1.0 T 37 -110.3078004 0.298583E-02 0.317E-01 0.01 1.0 T 38 -110.3238174 -0.160169E-01 0.434E-02 0.01 1.0 T 39 -110.3230211 0.796275E-03 0.830E-02 0.01 1.0 T 40 -110.3224630 0.558127E-03 0.997E-02 0.01 1.0 T 41 -110.3224629 0.269693E-07 0.990E-02 0.01 1.0 T 42 -110.3223962 0.667564E-04 0.998E-02 0.01 1.0 T 43 -110.3232685 -0.872294E-03 0.709E-02 0.01 1.0 T 44 -110.3240122 -0.743698E-03 0.265E-02 0.01 1.0 T 45 -110.3241055 -0.933838E-04 0.621E-03 0.01 2.3 T 46 -110.3236467 0.458817E-03 0.519E-02 0.01 1.0 T 47 -110.3240110 -0.364265E-03 0.246E-02 0.01 1.0 T 48 -110.3237643 0.246737E-03 0.454E-02 0.01 1.0 T 49 -110.3240607 -0.296433E-03 0.165E-02 0.01 1.0 T 50 -110.3241020 -0.412919E-04 0.613E-03 0.01 2.3 T 51 -110.3241033 -0.134557E-05 0.506E-03 0.01 2.8 T 52 -110.3240709 0.324534E-04 0.151E-02 0.01 1.0 T 53 -110.3241037 -0.328201E-04 0.511E-03 0.01 2.8 T 54 -110.3241069 -0.317414E-05 0.237E-03 0.01 6.0 T 55 -110.3241065 0.320330E-06 0.277E-03 0.01 5.1 T 56 -110.3241078 -0.123682E-05 0.327E-04 0.01 43.3 T 57 -110.3241073 0.437486E-06 0.165E-03 0.01 8.6 T 58 -110.3241075 -0.132770E-06 0.141E-03 0.01 10.0 T 59 -110.3241078 -0.303794E-06 0.290E-04 0.01 48.8 T 60 -110.3241078 -0.121471E-07 0.438E-05 0.01 323.1 T SCC iter. ... 0 min, 1.472 sec gradient ... 0 min, 0.149 sec * total energy : -110.2957948 Eh change -0.2157039E-01 Eh gradient norm : 0.0079736 Eh/α predicted -0.9267596E-03 ( -95.70%) displ. norm : 0.3804922 α lambda -0.1201078E-02 maximum displ.: 0.0919919 α in ANC's #28, #17, #24, ... ........................................................................ .............................. CYCLE 135 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.8144614 -0.109814E+03 0.196E+00 0.00 0.0 T 2 -81.0479390 0.287665E+02 0.123E+01 0.03 1.0 T 3 -105.8554189 -0.248075E+02 0.643E+00 0.03 1.0 T 4 -103.2713365 0.258408E+01 0.791E+00 0.01 1.0 T 5 -106.1380514 -0.286671E+01 0.539E+00 0.05 1.0 T 6 -108.1647969 -0.202675E+01 0.367E+00 0.02 1.0 T 7 -106.6269736 0.153782E+01 0.521E+00 0.02 1.0 T 8 -109.5743149 -0.294734E+01 0.284E+00 0.02 1.0 T 9 -108.7539846 0.820330E+00 0.298E+00 0.03 1.0 T 10 -109.6050024 -0.851018E+00 0.226E+00 0.00 1.0 T 11 -108.2813130 0.132369E+01 0.342E+00 0.04 1.0 T 12 -108.1973580 0.839549E-01 0.348E+00 0.03 1.0 T 13 -108.3010934 -0.103735E+00 0.339E+00 0.02 1.0 T 14 -108.1709919 0.130102E+00 0.338E+00 0.02 1.0 T 15 -108.2894745 -0.118483E+00 0.335E+00 0.03 1.0 T 16 -108.2709367 0.185377E-01 0.330E+00 0.03 1.0 T 17 -108.2735920 -0.265526E-02 0.322E+00 0.02 1.0 T 18 -108.9364013 -0.662809E+00 0.265E+00 0.03 1.0 T 19 -109.8525652 -0.916164E+00 0.204E+00 0.00 1.0 T 20 -109.3005865 0.551979E+00 0.234E+00 0.03 1.0 T 21 -108.4000181 0.900568E+00 0.391E+00 0.03 1.0 T 22 -106.0677140 0.233230E+01 0.605E+00 0.03 1.0 T 23 -106.0627052 0.500882E-02 0.606E+00 0.03 1.0 T 24 -106.0627339 -0.286872E-04 0.606E+00 0.03 1.0 T 25 -106.0493216 0.134123E-01 0.607E+00 0.03 1.0 T 26 -106.0099079 0.394137E-01 0.609E+00 0.03 1.0 T 27 -106.0156730 -0.576507E-02 0.602E+00 0.04 1.0 T 28 -106.0024597 0.132132E-01 0.605E+00 0.03 1.0 T 29 -106.1443595 -0.141900E+00 0.588E+00 0.04 1.0 T 30 -107.4442152 -0.129986E+01 0.467E+00 0.04 1.0 T 31 -108.8154527 -0.137124E+01 0.327E+00 0.00 1.0 T 32 -108.5965189 0.218934E+00 0.351E+00 0.01 1.0 T 33 -108.4108288 0.185690E+00 0.371E+00 0.01 1.0 T 34 -109.4199511 -0.100912E+01 0.248E+00 0.01 1.0 T 35 -110.3274229 -0.907472E+00 0.467E-01 0.01 1.0 T 36 -110.2865296 0.408933E-01 0.648E-01 0.01 1.0 T 37 -109.6426071 0.643923E+00 0.212E+00 0.01 1.0 T 38 -110.0786117 -0.436005E+00 0.127E+00 0.00 1.0 T 39 -110.1835889 -0.104977E+00 0.955E-01 0.03 1.0 T 40 -110.3330869 -0.149498E+00 0.155E-01 0.01 1.0 T 41 -110.1617782 0.171309E+00 0.100E+00 0.03 1.0 T 42 -110.2221503 -0.603721E-01 0.815E-01 0.02 1.0 T 43 -110.2159875 0.616278E-02 0.833E-01 0.02 1.0 T 44 -110.3112652 -0.952777E-01 0.381E-01 0.01 1.0 T 45 -110.3312306 -0.199654E-01 0.171E-01 0.01 1.0 T 46 -110.3180911 0.131396E-01 0.327E-01 0.00 1.0 T 47 -110.2976860 0.204051E-01 0.480E-01 0.00 1.0 T 48 -110.2988403 -0.115428E-02 0.472E-01 0.00 1.0 T 49 -110.3303699 -0.315297E-01 0.169E-01 0.00 1.0 T 50 -110.3332461 -0.287619E-02 0.107E-01 0.00 1.0 T 51 -110.3288064 0.443976E-02 0.196E-01 0.01 1.0 T 52 -110.3337557 -0.494939E-02 0.985E-02 0.01 1.0 T 53 -110.3338941 -0.138345E-03 0.903E-02 0.01 1.0 T 54 -110.3338018 0.922858E-04 0.931E-02 0.01 1.0 T 55 -110.3322774 0.152439E-02 0.131E-01 0.00 1.0 T 56 -110.3351637 -0.288628E-02 0.142E-02 0.01 1.0 T 57 -110.3351721 -0.837689E-05 0.742E-03 0.01 1.9 T 58 -110.3350173 0.154760E-03 0.310E-02 0.00 1.0 T 59 -110.3351338 -0.116524E-03 0.167E-02 0.00 1.0 T 60 -110.3351575 -0.236465E-04 0.115E-02 0.01 1.2 T 61 -110.3351461 0.113494E-04 0.139E-02 0.01 1.0 T 62 -110.3351295 0.166216E-04 0.171E-02 0.00 1.0 T 63 -110.3351459 -0.164248E-04 0.140E-02 0.01 1.0 T 64 -110.3351617 -0.157913E-04 0.998E-03 0.01 1.4 T 65 -110.3351770 -0.153113E-04 0.262E-03 0.01 5.4 T 66 -110.3351780 -0.100310E-05 0.968E-04 0.01 14.6 T 67 -110.3351775 0.545382E-06 0.208E-03 0.01 6.8 T 68 -110.3351782 -0.687767E-06 0.176E-04 0.01 80.3 T 69 -110.3351781 0.524729E-07 0.576E-04 0.01 24.6 T SCC iter. ... 0 min, 1.697 sec gradient ... 0 min, 0.148 sec * total energy : -110.3065682 Eh change -0.1077340E-01 Eh gradient norm : 0.0074503 Eh/α predicted -0.6875735E-03 ( -93.62%) displ. norm : 0.5211077 α lambda -0.1225614E-02 maximum displ.: 0.1490961 α in ANC's #22, #23, #7, ... ........................................................................ .............................. CYCLE 136 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.0302912 -0.110030E+03 0.158E+00 0.00 0.0 T 2 -97.4556475 0.125746E+02 0.938E+00 0.05 1.0 T 3 -99.4757342 -0.202009E+01 0.881E+00 0.10 1.0 T 4 -105.7814884 -0.630575E+01 0.596E+00 0.02 1.0 T 5 -106.1384681 -0.356980E+00 0.553E+00 0.06 1.0 T 6 -107.3640460 -0.122558E+01 0.435E+00 0.02 1.0 T 7 -107.4978505 -0.133805E+00 0.452E+00 0.05 1.0 T 8 -109.3427069 -0.184486E+01 0.274E+00 0.00 1.0 T 9 -107.9233790 0.141933E+01 0.399E+00 0.01 1.0 T 10 -108.1276977 -0.204319E+00 0.356E+00 0.02 1.0 T 11 -108.3024556 -0.174758E+00 0.325E+00 0.02 1.0 T 12 -108.8416817 -0.539226E+00 0.281E+00 0.01 1.0 T 13 -109.8965887 -0.105491E+01 0.165E+00 0.02 1.0 T 14 -109.9017600 -0.517126E-02 0.162E+00 0.02 1.0 T 15 -110.1980713 -0.296311E+00 0.932E-01 0.00 1.0 T 16 -109.2888634 0.909208E+00 0.248E+00 0.02 1.0 T 17 -110.0590781 -0.770215E+00 0.141E+00 0.00 1.0 T 18 -109.8077802 0.251298E+00 0.183E+00 0.02 1.0 T 19 -110.1695048 -0.361725E+00 0.106E+00 0.00 1.0 T 20 -109.9604416 0.209063E+00 0.156E+00 0.00 1.0 T 21 -110.3395015 -0.379060E+00 0.265E-01 0.00 1.0 T 22 -110.3371846 0.231689E-02 0.259E-01 0.01 1.0 T 23 -110.3303265 0.685812E-02 0.305E-01 0.01 1.0 T 24 -110.3429199 -0.125934E-01 0.188E-01 0.00 1.0 T 25 -110.3387275 0.419247E-02 0.223E-01 0.00 1.0 T 26 -110.3406185 -0.189098E-02 0.182E-01 0.00 1.0 T 27 -110.3140687 0.265498E-01 0.422E-01 0.01 1.0 T 28 -110.3314711 -0.174024E-01 0.279E-01 0.01 1.0 T 29 -110.3344143 -0.294321E-02 0.248E-01 0.01 1.0 T 30 -110.3344467 -0.324368E-04 0.253E-01 0.01 1.0 T 31 -110.3399485 -0.550174E-02 0.181E-01 0.01 1.0 T 32 -110.3357553 0.419311E-02 0.239E-01 0.00 1.0 T 33 -110.3449977 -0.924236E-02 0.236E-02 0.00 1.0 T 34 -110.3450076 -0.987661E-05 0.183E-02 0.00 1.0 T 35 -110.3450393 -0.317259E-04 0.151E-02 0.00 1.0 T 36 -110.3449448 0.944488E-04 0.268E-02 0.00 1.0 T 37 -110.3449593 -0.144381E-04 0.259E-02 0.00 1.0 T 38 -110.3450088 -0.494737E-04 0.196E-02 0.00 1.0 T 39 -110.3449195 0.892675E-04 0.297E-02 0.00 1.0 T 40 -110.3450396 -0.120102E-03 0.126E-02 0.00 1.1 T 41 -110.3449980 0.415480E-04 0.203E-02 0.00 1.0 T 42 -110.3450624 -0.643841E-04 0.457E-03 0.00 3.1 T 43 -110.3450025 0.599452E-04 0.196E-02 0.00 1.0 T 44 -110.3450389 -0.363971E-04 0.127E-02 0.00 1.1 T 45 -110.3450520 -0.131156E-04 0.926E-03 0.00 1.5 T 46 -110.3450308 0.211974E-04 0.145E-02 0.00 1.0 T 47 -110.3450644 -0.336108E-04 0.229E-03 0.00 6.2 T 48 -110.3450652 -0.808754E-06 0.684E-04 0.00 20.7 T 49 -110.3450650 0.213249E-06 0.132E-03 0.00 10.7 T 50 -110.3450652 -0.238726E-06 0.518E-04 0.00 27.3 T SCC iter. ... 0 min, 1.413 sec gradient ... 0 min, 0.154 sec * total energy : -110.3166248 Eh change -0.1005659E-01 Eh gradient norm : 0.0071165 Eh/α predicted -0.7792274E-03 ( -92.25%) displ. norm : 0.6663063 α lambda -0.1769896E-02 maximum displ.: 0.1963811 α in ANC's #22, #7, #23, ... ........................................................................ .............................. CYCLE 137 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.0881888 -0.110088E+03 0.147E+00 0.00 0.0 T 2 -95.7294070 0.143588E+02 0.983E+00 0.10 1.0 T 3 -101.7958036 -0.606640E+01 0.755E+00 0.11 1.0 T 4 -105.3894266 -0.359362E+01 0.543E+00 0.04 1.0 T 5 -107.6442108 -0.225478E+01 0.442E+00 0.04 1.0 T 6 -107.0208655 0.623345E+00 0.590E+00 0.05 1.0 T 7 -107.8770855 -0.856220E+00 0.380E+00 0.01 1.0 T 8 -108.7294154 -0.852330E+00 0.349E+00 0.02 1.0 T 9 -109.7789300 -0.104951E+01 0.195E+00 0.00 1.0 T 10 -108.1731123 0.160582E+01 0.364E+00 0.03 1.0 T 11 -110.0524540 -0.187934E+01 0.163E+00 0.02 1.0 T 12 -109.8654880 0.186966E+00 0.197E+00 0.00 1.0 T 13 -109.2771051 0.588383E+00 0.274E+00 0.02 1.0 T 14 -110.1607985 -0.883693E+00 0.131E+00 0.02 1.0 T 15 -110.1258713 0.349272E-01 0.152E+00 0.00 1.0 T 16 -110.2541442 -0.128273E+00 0.103E+00 0.01 1.0 T 17 -110.2405698 0.135744E-01 0.102E+00 0.00 1.0 T 18 -110.2005055 0.400644E-01 0.102E+00 0.02 1.0 T 19 -110.3346527 -0.134147E+00 0.395E-01 0.00 1.0 T 20 -110.3326972 0.195547E-02 0.421E-01 0.00 1.0 T 21 -110.3241312 0.856598E-02 0.469E-01 0.01 1.0 T 22 -110.3302172 -0.608595E-02 0.386E-01 0.01 1.0 T 23 -110.3428681 -0.126509E-01 0.253E-01 0.00 1.0 T 24 -110.3407702 0.209791E-02 0.285E-01 0.00 1.0 T 25 -110.3312091 0.956107E-02 0.357E-01 0.00 1.0 T 26 -110.3201469 0.110622E-01 0.424E-01 0.00 1.0 T 27 -110.3237664 -0.361956E-02 0.432E-01 0.01 1.0 T 28 -110.3461557 -0.223893E-01 0.127E-01 0.00 1.0 T 29 -110.3471629 -0.100716E-02 0.961E-02 0.00 1.0 T 30 -110.3466121 0.550797E-03 0.102E-01 0.00 1.0 T 31 -110.3463014 0.310722E-03 0.126E-01 0.00 1.0 T 32 -110.3443469 0.195450E-02 0.168E-01 0.01 1.0 T 33 -110.3476596 -0.331279E-02 0.650E-02 0.00 1.0 T 34 -110.3478876 -0.227949E-03 0.483E-02 0.00 1.0 T 35 -110.3450503 0.283733E-02 0.140E-01 0.00 1.0 T 36 -110.3475790 -0.252876E-02 0.623E-02 0.00 1.0 T 37 -110.3478799 -0.300885E-03 0.459E-02 0.00 1.0 T 38 -110.3481744 -0.294456E-03 0.174E-02 0.00 1.0 T 39 -110.3480731 0.101224E-03 0.294E-02 0.00 1.0 T 40 -110.3482162 -0.143057E-03 0.329E-03 0.00 4.3 T 41 -110.3481853 0.308776E-04 0.144E-02 0.00 1.0 T 42 -110.3482077 -0.224148E-04 0.802E-03 0.00 1.8 T 43 -110.3482099 -0.216967E-05 0.706E-03 0.00 2.0 T 44 -110.3481943 0.155694E-04 0.118E-02 0.00 1.2 T 45 -110.3482049 -0.105777E-04 0.869E-03 0.00 1.6 T 46 -110.3482174 -0.125350E-04 0.945E-04 0.00 15.0 T 47 -110.3482174 0.941830E-07 0.106E-03 0.00 13.3 T 48 -110.3482175 -0.147452E-06 0.435E-04 0.00 32.5 T 49 -110.3482175 0.402809E-07 0.705E-04 0.00 20.1 T SCC iter. ... 0 min, 5.133 sec gradient ... 0 min, 0.184 sec * total energy : -110.3201586 Eh change -0.3533766E-02 Eh gradient norm : 0.0074454 Eh/α predicted -0.1277839E-02 ( -63.84%) displ. norm : 0.7926734 α lambda -0.2305146E-02 maximum displ.: 0.2231368 α in ANC's #22, #30, #17, ... ........................................................................ .............................. CYCLE 138 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.8174454 -0.109817E+03 0.201E+00 0.00 0.0 T 2 -67.7523776 0.420651E+02 0.131E+01 0.04 1.0 T 3 -98.8013510 -0.310490E+02 0.882E+00 0.11 1.0 T 4 -100.9891834 -0.218783E+01 0.702E+00 0.08 1.0 T 5 -105.7623442 -0.477316E+01 0.698E+00 0.05 1.0 T 6 -106.9048449 -0.114250E+01 0.488E+00 0.04 1.0 T 7 -108.0559041 -0.115106E+01 0.450E+00 0.04 1.0 T 8 -105.5232947 0.253261E+01 0.664E+00 0.01 1.0 T 9 -107.9703665 -0.244707E+01 0.403E+00 0.03 1.0 T 10 -109.6084894 -0.163812E+01 0.314E+00 0.01 1.0 T 11 -106.4341374 0.317435E+01 0.550E+00 0.07 1.0 T 12 -109.8675318 -0.343339E+01 0.219E+00 0.00 1.0 T 13 -108.5681613 0.129937E+01 0.324E+00 0.03 1.0 T 14 -110.0658070 -0.149765E+01 0.154E+00 0.02 1.0 T 15 -109.7507562 0.315051E+00 0.203E+00 0.00 1.0 T 16 -109.5426580 0.208098E+00 0.234E+00 0.01 1.0 T 17 -109.3915977 0.151060E+00 0.240E+00 0.02 1.0 T 18 -109.8071634 -0.415566E+00 0.186E+00 0.02 1.0 T 19 -110.0082071 -0.201044E+00 0.150E+00 0.01 1.0 T 20 -110.1624638 -0.154257E+00 0.121E+00 0.00 1.0 T 21 -108.9848385 0.117763E+01 0.279E+00 0.02 1.0 T 22 -109.1872375 -0.202399E+00 0.260E+00 0.02 1.0 T 23 -109.6648647 -0.477627E+00 0.200E+00 0.02 1.0 T 24 -109.7900252 -0.125160E+00 0.181E+00 0.02 1.0 T 25 -109.9599459 -0.169921E+00 0.152E+00 0.02 1.0 T 26 -110.1119409 -0.151995E+00 0.119E+00 0.02 1.0 T 27 -110.1476369 -0.356960E-01 0.110E+00 0.01 1.0 T 28 -110.3455869 -0.197950E+00 0.268E-01 0.01 1.0 T 29 -110.3499956 -0.440867E-02 0.205E-01 0.01 1.0 T 30 -110.3529457 -0.295016E-02 0.137E-01 0.00 1.0 T 31 -110.3180680 0.348777E-01 0.474E-01 0.01 1.0 T 32 -110.3496841 -0.316161E-01 0.189E-01 0.01 1.0 T 33 -110.3452987 0.438532E-02 0.253E-01 0.01 1.0 T 34 -110.3478206 -0.252181E-02 0.214E-01 0.00 1.0 T 35 -110.3548076 -0.698702E-02 0.544E-02 0.00 1.0 T 36 -110.3545530 0.254590E-03 0.643E-02 0.00 1.0 T 37 -110.3551036 -0.550571E-03 0.221E-02 0.00 1.0 T 38 -110.3533393 0.176426E-02 0.107E-01 0.00 1.0 T 39 -110.3550925 -0.175325E-02 0.206E-02 0.00 1.0 T 40 -110.3541450 0.947542E-03 0.799E-02 0.00 1.0 T 41 -110.3551299 -0.984878E-03 0.151E-02 0.00 1.0 T 42 -110.3548815 0.248412E-03 0.418E-02 0.00 1.0 T 43 -110.3551209 -0.239425E-03 0.170E-02 0.00 1.0 T 44 -110.3551648 -0.438893E-04 0.402E-03 0.00 3.5 T 45 -110.3551424 0.223744E-04 0.122E-02 0.00 1.2 T 46 -110.3551649 -0.224757E-04 0.382E-03 0.00 3.7 T 47 -110.3551669 -0.204267E-05 0.150E-03 0.00 9.5 T 48 -110.3551467 0.202359E-04 0.112E-02 0.00 1.3 T 49 -110.3551585 -0.117959E-04 0.731E-03 0.00 1.9 T 50 -110.3551604 -0.188984E-05 0.641E-03 0.00 2.2 T 51 -110.3551581 0.226140E-05 0.742E-03 0.00 1.9 T 52 -110.3551671 -0.897884E-05 0.562E-04 0.00 25.2 T 53 -110.3551670 0.853690E-07 0.971E-04 0.00 14.6 T 54 -110.3551671 -0.118364E-06 0.319E-04 0.00 44.4 T SCC iter. ... 0 min, 2.231 sec gradient ... 0 min, 0.197 sec * total energy : -110.3274379 Eh change -0.7279320E-02 Eh gradient norm : 0.0117778 Eh/α predicted -0.1876774E-02 ( -74.22%) displ. norm : 0.8323691 α lambda -0.3424148E-02 maximum displ.: 0.2252864 α in ANC's #30, #17, #26, ... ........................................................................ .............................. CYCLE 139 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.8058028 -0.109806E+03 0.235E+00 0.00 0.0 T 2 -40.9139342 0.688919E+02 0.154E+01 0.02 1.0 T 3 -101.3757841 -0.604618E+02 0.883E+00 0.07 1.0 T 4 -97.5867989 0.378899E+01 0.822E+00 0.05 1.0 T 5 -103.8445009 -0.625770E+01 0.845E+00 0.07 1.0 T 6 -107.1552010 -0.331070E+01 0.506E+00 0.01 1.0 T 7 -103.9175501 0.323765E+01 0.726E+00 0.05 1.0 T 8 -103.8333552 0.841949E-01 0.700E+00 0.06 1.0 T 9 -107.0828578 -0.324950E+01 0.486E+00 0.01 1.0 T 10 -108.1670157 -0.108416E+01 0.374E+00 0.03 1.0 T 11 -108.1247226 0.422931E-01 0.358E+00 0.02 1.0 T 12 -108.3490285 -0.224306E+00 0.343E+00 0.05 1.0 T 13 -109.8498710 -0.150084E+01 0.191E+00 0.01 1.0 T 14 -110.1061302 -0.256259E+00 0.164E+00 0.00 1.0 T 15 -109.5646252 0.541505E+00 0.223E+00 0.02 1.0 T 16 -108.7914321 0.773193E+00 0.300E+00 0.03 1.0 T 17 -109.3324609 -0.541029E+00 0.267E+00 0.00 1.0 T 18 -108.6354864 0.696974E+00 0.326E+00 0.01 1.0 T 19 -110.2518357 -0.161635E+01 0.110E+00 0.00 1.0 T 20 -110.3312240 -0.793883E-01 0.762E-01 0.00 1.0 T 21 -109.4796096 0.851614E+00 0.236E+00 0.00 1.0 T 22 -110.3512175 -0.871608E+00 0.517E-01 0.00 1.0 T 23 -110.3666698 -0.154523E-01 0.353E-01 0.00 1.0 T 24 -110.2929642 0.737057E-01 0.772E-01 0.00 1.0 T 25 -110.3038860 -0.109218E-01 0.756E-01 0.00 1.0 T 26 -110.3245222 -0.206363E-01 0.680E-01 0.00 1.0 T 27 -110.3564105 -0.318883E-01 0.417E-01 0.00 1.0 T 28 -110.3662583 -0.984782E-02 0.321E-01 0.00 1.0 T 29 -110.3636052 0.265315E-02 0.302E-01 0.00 1.0 T 30 -110.3668584 -0.325321E-02 0.236E-01 0.01 1.0 T 31 -110.3658703 0.988073E-03 0.234E-01 0.01 1.0 T 32 -110.3703583 -0.448805E-02 0.166E-01 0.01 1.0 T 33 -110.3739465 -0.358816E-02 0.817E-02 0.00 1.0 T 34 -110.3686961 0.525036E-02 0.203E-01 0.00 1.0 T 35 -110.3745710 -0.587485E-02 0.578E-02 0.00 1.0 T 36 -110.3741702 0.400798E-03 0.802E-02 0.00 1.0 T 37 -110.3744074 -0.237167E-03 0.573E-02 0.00 1.0 T 38 -110.3727539 0.165349E-02 0.114E-01 0.00 1.0 T 39 -110.3743335 -0.157961E-02 0.566E-02 0.00 1.0 T 40 -110.3747589 -0.425394E-03 0.205E-02 0.00 1.0 T 41 -110.3747733 -0.144115E-04 0.187E-02 0.00 1.0 T 42 -110.3747746 -0.126526E-05 0.176E-02 0.00 1.0 T 43 -110.3747067 0.678880E-04 0.258E-02 0.00 1.0 T 44 -110.3747767 -0.700636E-04 0.177E-02 0.00 1.0 T 45 -110.3748123 -0.355987E-04 0.622E-03 0.00 2.3 T 46 -110.3748055 0.683308E-05 0.964E-03 0.00 1.5 T 47 -110.3747183 0.871789E-04 0.249E-02 0.00 1.0 T 48 -110.3748140 -0.956989E-04 0.458E-03 0.00 3.1 T 49 -110.3748160 -0.198437E-05 0.246E-03 0.00 5.7 T 50 -110.3748168 -0.761070E-06 0.103E-03 0.00 13.7 T 51 -110.3748168 0.978872E-09 0.949E-04 0.00 14.9 T 52 -110.3748166 0.162239E-06 0.137E-03 0.00 10.3 T 53 -110.3748169 -0.244104E-06 0.482E-04 0.00 29.3 T SCC iter. ... 0 min, 2.054 sec gradient ... 0 min, 0.173 sec * total energy : -110.3464816 Eh change -0.1904369E-01 Eh gradient norm : 0.0147121 Eh/α predicted -0.2898262E-02 ( -84.78%) displ. norm : 0.4603227 α lambda -0.2204426E-02 maximum displ.: 0.1326229 α in ANC's #22, #57, #31, ... ........................................................................ .............................. CYCLE 140 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.0361333 -0.110036E+03 0.163E+00 0.00 0.0 T 2 -94.4709272 0.155652E+02 0.121E+01 0.15 1.0 T 3 -101.9498959 -0.747897E+01 0.806E+00 0.11 1.0 T 4 -103.5901473 -0.164025E+01 0.823E+00 0.01 1.0 T 5 -104.9757889 -0.138564E+01 0.770E+00 0.09 1.0 T 6 -105.4318363 -0.456047E+00 0.697E+00 0.06 1.0 T 7 -105.2223176 0.209519E+00 0.696E+00 0.04 1.0 T 8 -108.0488900 -0.282657E+01 0.418E+00 0.00 1.0 T 9 -103.1482424 0.490065E+01 0.742E+00 0.05 1.0 T 10 -105.7716705 -0.262343E+01 0.651E+00 0.05 1.0 T 11 -109.7080286 -0.393636E+01 0.234E+00 0.01 1.0 T 12 -109.6311280 0.769005E-01 0.234E+00 0.00 1.0 T 13 -107.8496395 0.178149E+01 0.408E+00 0.03 1.0 T 14 -108.2790745 -0.429435E+00 0.362E+00 0.02 1.0 T 15 -108.8509492 -0.571875E+00 0.331E+00 0.03 1.0 T 16 -109.7908571 -0.939908E+00 0.219E+00 0.01 1.0 T 17 -110.2599718 -0.469115E+00 0.121E+00 0.01 1.0 T 18 -110.3220694 -0.620975E-01 0.992E-01 0.00 1.0 T 19 -110.1747425 0.147327E+00 0.138E+00 0.00 1.0 T 20 -110.3366979 -0.161955E+00 0.887E-01 0.00 1.0 T 21 -110.3009386 0.357593E-01 0.976E-01 0.01 1.0 T 22 -110.3436178 -0.426792E-01 0.819E-01 0.00 1.0 T 23 -110.2332495 0.110368E+00 0.114E+00 0.00 1.0 T 24 -110.1100996 0.123150E+00 0.140E+00 0.00 1.0 T 25 -110.3045351 -0.194436E+00 0.835E-01 0.00 1.0 T 26 -109.9776809 0.326854E+00 0.161E+00 0.00 1.0 T 27 -109.1401097 0.837571E+00 0.289E+00 0.00 1.0 T 28 -110.0342844 -0.894175E+00 0.150E+00 0.00 1.0 T 29 -110.0071085 0.271759E-01 0.155E+00 0.00 1.0 T 30 -110.2118927 -0.204784E+00 0.103E+00 0.00 1.0 T 31 -110.3575330 -0.145640E+00 0.251E-01 0.00 1.0 T 32 -110.3020451 0.554878E-01 0.654E-01 0.00 1.0 T 33 -110.3281470 -0.261019E-01 0.487E-01 0.00 1.0 T 34 -110.3587956 -0.306486E-01 0.200E-01 0.00 1.0 T 35 -110.3612300 -0.243440E-02 0.150E-01 0.00 1.0 T 36 -110.3521715 0.905851E-02 0.270E-01 0.00 1.0 T 37 -110.3611469 -0.897535E-02 0.147E-01 0.00 1.0 T 38 -110.3619326 -0.785760E-03 0.123E-01 0.00 1.0 T 39 -110.3605401 0.139249E-02 0.125E-01 0.00 1.0 T 40 -110.3583150 0.222509E-02 0.173E-01 0.00 1.0 T 41 -110.3625492 -0.423417E-02 0.544E-02 0.00 1.0 T 42 -110.3626998 -0.150577E-03 0.389E-02 0.00 1.0 T 43 -110.3626085 0.912834E-04 0.466E-02 0.00 1.0 T 44 -110.3621028 0.505705E-03 0.719E-02 0.00 1.0 T 45 -110.3628388 -0.736017E-03 0.237E-02 0.00 1.0 T 46 -110.3620233 0.815469E-03 0.755E-02 0.00 1.0 T 47 -110.3628305 -0.807185E-03 0.183E-02 0.00 1.0 T 48 -110.3627454 0.851018E-04 0.288E-02 0.00 1.0 T 49 -110.3627524 -0.696706E-05 0.280E-02 0.00 1.0 T 50 -110.3628491 -0.966755E-04 0.131E-02 0.00 1.1 T 51 -110.3628308 0.182438E-04 0.171E-02 0.00 1.0 T 52 -110.3628417 -0.109187E-04 0.147E-02 0.00 1.0 T 53 -110.3628748 -0.330527E-04 0.259E-03 0.00 5.5 T 54 -110.3628756 -0.797551E-06 0.149E-03 0.00 9.5 T 55 -110.3628750 0.553039E-06 0.236E-03 0.00 6.0 T 56 -110.3628748 0.228582E-06 0.250E-03 0.00 5.7 T 57 -110.3628757 -0.851459E-06 0.987E-04 0.00 14.3 T 58 -110.3628757 -0.519631E-07 0.721E-04 0.00 19.6 T SCC iter. ... 0 min, 2.152 sec gradient ... 0 min, 0.157 sec * total energy : -110.3348082 Eh change 0.1167340E-01 Eh gradient norm : 0.0117107 Eh/α predicted -0.1335781E-02 (-111.44%) displ. norm : 0.5903255 α lambda -0.2842616E-02 maximum displ.: 0.1669280 α in ANC's #2, #23, #7, ... ........................................................................ .............................. CYCLE 141 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.0961970 -0.110096E+03 0.162E+00 0.00 0.0 T 2 -96.7791734 0.133170E+02 0.966E+00 0.06 1.0 T 3 -100.8782673 -0.409909E+01 0.789E+00 0.04 1.0 T 4 -106.6195237 -0.574126E+01 0.570E+00 0.07 1.0 T 5 -106.7079075 -0.883838E-01 0.554E+00 0.01 1.0 T 6 -105.2919489 0.141596E+01 0.717E+00 0.03 1.0 T 7 -107.1640882 -0.187214E+01 0.397E+00 0.03 1.0 T 8 -107.7439933 -0.579905E+00 0.486E+00 0.01 1.0 T 9 -109.6158192 -0.187183E+01 0.272E+00 0.02 1.0 T 10 -108.7708388 0.844980E+00 0.306E+00 0.01 1.0 T 11 -108.5672390 0.203600E+00 0.329E+00 0.02 1.0 T 12 -108.0638321 0.503407E+00 0.402E+00 0.03 1.0 T 13 -110.0426369 -0.197880E+01 0.152E+00 0.01 1.0 T 14 -110.0251688 0.174682E-01 0.147E+00 0.00 1.0 T 15 -109.1903411 0.834828E+00 0.281E+00 0.00 1.0 T 16 -108.6475473 0.542794E+00 0.362E+00 0.01 1.0 T 17 -109.6875586 -0.104001E+01 0.218E+00 0.00 1.0 T 18 -110.2250056 -0.537447E+00 0.107E+00 0.00 1.0 T 19 -110.2302472 -0.524161E-02 0.110E+00 0.00 1.0 T 20 -110.2316312 -0.138399E-02 0.109E+00 0.00 1.0 T 21 -110.2887580 -0.571268E-01 0.847E-01 0.00 1.0 T 22 -109.8373497 0.451408E+00 0.190E+00 0.00 1.0 T 23 -110.3146529 -0.477303E+00 0.572E-01 0.00 1.0 T 24 -110.3586445 -0.439916E-01 0.199E-01 0.00 1.0 T 25 -110.1493623 0.209282E+00 0.118E+00 0.00 1.0 T 26 -110.3347402 -0.185378E+00 0.425E-01 0.00 1.0 T 27 -110.3608662 -0.261259E-01 0.169E-01 0.01 1.0 T 28 -110.3598046 0.106154E-02 0.206E-01 0.01 1.0 T 29 -110.3592153 0.589278E-03 0.196E-01 0.00 1.0 T 30 -110.3276275 0.315878E-01 0.485E-01 0.01 1.0 T 31 -110.3196640 0.796350E-02 0.526E-01 0.01 1.0 T 32 -110.3200701 -0.406052E-03 0.526E-01 0.01 1.0 T 33 -110.3392003 -0.191302E-01 0.391E-01 0.01 1.0 T 34 -110.3562692 -0.170689E-01 0.209E-01 0.01 1.0 T 35 -110.3624359 -0.616676E-02 0.607E-02 0.01 1.0 T 36 -110.3627106 -0.274633E-03 0.494E-02 0.00 1.0 T 37 -110.3625448 0.165780E-03 0.525E-02 0.00 1.0 T 38 -110.3626146 -0.698298E-04 0.473E-02 0.00 1.0 T 39 -110.3629017 -0.287069E-03 0.228E-02 0.01 1.0 T 40 -110.3627622 0.139504E-03 0.375E-02 0.00 1.0 T 41 -110.3628946 -0.132451E-03 0.250E-02 0.01 1.0 T 42 -110.3628564 0.381900E-04 0.297E-02 0.01 1.0 T 43 -110.3629107 -0.542750E-04 0.238E-02 0.01 1.0 T 44 -110.3629235 -0.127676E-04 0.206E-02 0.01 1.0 T 45 -110.3629862 -0.627551E-04 0.510E-03 0.01 2.8 T 46 -110.3629792 0.701122E-05 0.852E-03 0.01 1.7 T 47 -110.3629795 -0.296512E-06 0.844E-03 0.01 1.7 T 48 -110.3629900 -0.105133E-04 0.125E-03 0.01 11.3 T 49 -110.3629901 -0.941717E-07 0.858E-04 0.01 16.5 T 50 -110.3629899 0.215342E-06 0.135E-03 0.01 10.5 T 51 -110.3629902 -0.273208E-06 0.364E-04 0.01 38.8 T SCC iter. ... 0 min, 2.386 sec gradient ... 0 min, 0.155 sec * total energy : -110.3355646 Eh change -0.7564099E-03 Eh gradient norm : 0.0080971 Eh/α predicted -0.1916614E-02 ( 153.38%) displ. norm : 0.3473487 α lambda -0.1241490E-02 maximum displ.: 0.0912650 α in ANC's #30, #2, #26, ... ........................................................................ .............................. CYCLE 142 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.2941693 -0.110294E+03 0.125E+00 0.02 0.0 T 2 -97.6151159 0.126791E+02 0.113E+01 0.04 1.0 T 3 -105.5900320 -0.797492E+01 0.702E+00 0.10 1.0 T 4 -106.5479000 -0.957868E+00 0.560E+00 0.03 1.0 T 5 -105.7228790 0.825021E+00 0.624E+00 0.02 1.0 T 6 -107.5608537 -0.183797E+01 0.449E+00 0.02 1.0 T 7 -107.7776685 -0.216815E+00 0.388E+00 0.04 1.0 T 8 -108.5055091 -0.727841E+00 0.397E+00 0.05 1.0 T 9 -109.6996838 -0.119417E+01 0.266E+00 0.03 1.0 T 10 -109.3381751 0.361509E+00 0.311E+00 0.02 1.0 T 11 -110.2604247 -0.922250E+00 0.123E+00 0.00 1.0 T 12 -110.1554650 0.104960E+00 0.120E+00 0.01 1.0 T 13 -110.2696993 -0.114234E+00 0.107E+00 0.01 1.0 T 14 -110.1657486 0.103951E+00 0.137E+00 0.00 1.0 T 15 -110.1266112 0.391374E-01 0.145E+00 0.00 1.0 T 16 -110.2922015 -0.165590E+00 0.946E-01 0.00 1.0 T 17 -110.2912672 0.934250E-03 0.865E-01 0.01 1.0 T 18 -110.3544240 -0.631567E-01 0.468E-01 0.01 1.0 T 19 -110.3610548 -0.663082E-02 0.363E-01 0.01 1.0 T 20 -110.3539317 0.712306E-02 0.387E-01 0.00 1.0 T 21 -110.3667704 -0.128387E-01 0.243E-01 0.01 1.0 T 22 -110.3386117 0.281587E-01 0.469E-01 0.01 1.0 T 23 -110.3711739 -0.325622E-01 0.126E-01 0.01 1.0 T 24 -110.3703896 0.784277E-03 0.134E-01 0.01 1.0 T 25 -110.3685326 0.185709E-02 0.185E-01 0.01 1.0 T 26 -110.3641568 0.437576E-02 0.240E-01 0.01 1.0 T 27 -110.3584843 0.567244E-02 0.304E-01 0.00 1.0 T 28 -110.3678411 -0.935676E-02 0.175E-01 0.01 1.0 T 29 -110.3624625 0.537866E-02 0.257E-01 0.00 1.0 T 30 -110.3633010 -0.838563E-03 0.244E-01 0.01 1.0 T 31 -110.3720873 -0.878632E-02 0.672E-02 0.01 1.0 T 32 -110.3720712 0.160860E-04 0.700E-02 0.01 1.0 T 33 -110.3723148 -0.243597E-03 0.459E-02 0.01 1.0 T 34 -110.3725648 -0.249989E-03 0.250E-02 0.01 1.0 T 35 -110.3723559 0.208929E-03 0.445E-02 0.01 1.0 T 36 -110.3724742 -0.118313E-03 0.364E-02 0.01 1.0 T 37 -110.3726584 -0.184158E-03 0.692E-03 0.01 2.0 T 38 -110.3725431 0.115311E-03 0.277E-02 0.01 1.0 T 39 -110.3726619 -0.118847E-03 0.477E-03 0.01 3.0 T 40 -110.3726401 0.217621E-04 0.123E-02 0.01 1.2 T 41 -110.3726122 0.279235E-04 0.178E-02 0.01 1.0 T 42 -110.3726580 -0.458179E-04 0.622E-03 0.01 2.3 T 43 -110.3726558 0.229361E-05 0.706E-03 0.01 2.0 T 44 -110.3726606 -0.485798E-05 0.437E-03 0.01 3.2 T 45 -110.3726625 -0.189140E-05 0.248E-03 0.01 5.7 T 46 -110.3726634 -0.901417E-06 0.751E-04 0.01 18.8 T 47 -110.3726635 -0.514291E-07 0.468E-04 0.01 30.2 T SCC iter. ... 0 min, 1.593 sec gradient ... 0 min, 0.197 sec * total energy : -110.3453374 Eh change -0.9772782E-02 Eh gradient norm : 0.0069191 Eh/α predicted -0.6956391E-03 ( -92.88%) displ. norm : 0.5446831 α lambda -0.1583618E-02 maximum displ.: 0.1615656 α in ANC's #17, #30, #26, ... ........................................................................ .............................. CYCLE 143 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.2592170 -0.110259E+03 0.163E+00 0.00 0.0 T 2 -98.9381420 0.113211E+02 0.977E+00 0.09 1.0 T 3 -103.4987663 -0.456062E+01 0.890E+00 0.03 1.0 T 4 -107.1417989 -0.364303E+01 0.486E+00 0.05 1.0 T 5 -107.7539588 -0.612160E+00 0.592E+00 0.01 1.0 T 6 -105.2460272 0.250793E+01 0.723E+00 0.04 1.0 T 7 -105.2969913 -0.509641E-01 0.659E+00 0.06 1.0 T 8 -107.6143463 -0.231736E+01 0.418E+00 0.02 1.0 T 9 -105.2375357 0.237681E+01 0.619E+00 0.02 1.0 T 10 -108.2676672 -0.303013E+01 0.358E+00 0.04 1.0 T 11 -108.4671945 -0.199527E+00 0.330E+00 0.01 1.0 T 12 -106.1758361 0.229136E+01 0.597E+00 0.02 1.0 T 13 -108.4490227 -0.227319E+01 0.392E+00 0.01 1.0 T 14 -106.3606790 0.208834E+01 0.589E+00 0.01 1.0 T 15 -107.0899234 -0.729244E+00 0.523E+00 0.01 1.0 T 16 -110.1469112 -0.305699E+01 0.139E+00 0.00 1.0 T 17 -107.8756345 0.227128E+01 0.438E+00 0.02 1.0 T 18 -110.3478426 -0.247221E+01 0.632E-01 0.00 1.0 T 19 -109.9715371 0.376305E+00 0.164E+00 0.01 1.0 T 20 -108.2553672 0.171617E+01 0.405E+00 0.02 1.0 T 21 -109.8865014 -0.163113E+01 0.172E+00 0.01 1.0 T 22 -110.3298584 -0.443357E+00 0.624E-01 0.01 1.0 T 23 -109.5668069 0.763051E+00 0.215E+00 0.00 1.0 T 24 -109.8703420 -0.303535E+00 0.173E+00 0.00 1.0 T 25 -109.9289673 -0.586253E-01 0.169E+00 0.01 1.0 T 26 -110.2601864 -0.331219E+00 0.961E-01 0.01 1.0 T 27 -110.2290027 0.311837E-01 0.105E+00 0.01 1.0 T 28 -110.3348602 -0.105857E+00 0.614E-01 0.01 1.0 T 29 -110.2316378 0.103222E+00 0.102E+00 0.00 1.0 T 30 -110.3168097 -0.851718E-01 0.692E-01 0.00 1.0 T 31 -110.3523217 -0.355120E-01 0.529E-01 0.00 1.0 T 32 -110.3711336 -0.188120E-01 0.392E-01 0.00 1.0 T 33 -110.3764344 -0.530076E-02 0.335E-01 0.00 1.0 T 34 -110.3880027 -0.115683E-01 0.193E-01 0.01 1.0 T 35 -110.3890008 -0.998086E-03 0.158E-01 0.00 1.0 T 36 -110.3736930 0.153078E-01 0.337E-01 0.01 1.0 T 37 -110.3717115 0.198147E-02 0.351E-01 0.01 1.0 T 38 -110.3918573 -0.201458E-01 0.518E-02 0.01 1.0 T 39 -110.3912745 0.582762E-03 0.763E-02 0.01 1.0 T 40 -110.3916365 -0.361951E-03 0.591E-02 0.01 1.0 T 41 -110.3915394 0.971376E-04 0.661E-02 0.01 1.0 T 42 -110.3921232 -0.583824E-03 0.209E-02 0.01 1.0 T 43 -110.3919960 0.127156E-03 0.333E-02 0.01 1.0 T 44 -110.3921414 -0.145394E-03 0.145E-02 0.01 1.0 T 45 -110.3921596 -0.182278E-04 0.109E-02 0.01 1.3 T 46 -110.3919866 0.173010E-03 0.344E-02 0.01 1.0 T 47 -110.3920836 -0.969380E-04 0.249E-02 0.01 1.0 T 48 -110.3920963 -0.127092E-04 0.221E-02 0.01 1.0 T 49 -110.3921642 -0.679154E-04 0.533E-03 0.01 2.7 T 50 -110.3921367 0.274684E-04 0.140E-02 0.01 1.0 T 51 -110.3921518 -0.151237E-04 0.995E-03 0.01 1.4 T 52 -110.3921638 -0.119399E-04 0.476E-03 0.01 3.0 T 53 -110.3921641 -0.342054E-06 0.444E-03 0.01 3.2 T 54 -110.3921549 0.922538E-05 0.870E-03 0.01 1.6 T 55 -110.3921671 -0.122158E-04 0.496E-04 0.01 28.5 T 56 -110.3921666 0.482848E-06 0.180E-03 0.01 7.8 T 57 -110.3921667 -0.760006E-07 0.167E-03 0.01 8.5 T 58 -110.3921671 -0.421875E-06 0.333E-04 0.01 42.5 T 59 -110.3921672 -0.175572E-07 0.357E-05 0.01 396.5 T SCC iter. ... 0 min, 1.613 sec gradient ... 0 min, 0.150 sec * total energy : -110.3645471 Eh change -0.1920967E-01 Eh gradient norm : 0.0084620 Eh/α predicted -0.1026724E-02 ( -94.66%) displ. norm : 0.3760206 α lambda -0.9244418E-03 maximum displ.: 0.1035336 α in ANC's #24, #2, #14, ... ........................................................................ .............................. CYCLE 144 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.2504620 -0.110250E+03 0.154E+00 0.01 0.0 T 2 -95.2707043 0.149798E+02 0.118E+01 0.06 1.0 T 3 -104.0261919 -0.875549E+01 0.811E+00 0.08 1.0 T 4 -103.2443096 0.781882E+00 0.754E+00 0.05 1.0 T 5 -107.2599189 -0.401561E+01 0.517E+00 0.04 1.0 T 6 -102.2816692 0.497825E+01 0.781E+00 0.03 1.0 T 7 -108.0561641 -0.577449E+01 0.522E+00 0.00 1.0 T 8 -107.4971699 0.558994E+00 0.497E+00 0.02 1.0 T 9 -108.0332675 -0.536098E+00 0.400E+00 0.02 1.0 T 10 -109.9037740 -0.187051E+01 0.202E+00 0.02 1.0 T 11 -108.1938951 0.170988E+01 0.419E+00 0.02 1.0 T 12 -109.2472483 -0.105335E+01 0.257E+00 0.01 1.0 T 13 -109.3138895 -0.666412E-01 0.265E+00 0.01 1.0 T 14 -110.0938751 -0.779986E+00 0.143E+00 0.00 1.0 T 15 -108.4224629 0.167141E+01 0.393E+00 0.02 1.0 T 16 -109.3572356 -0.934773E+00 0.279E+00 0.01 1.0 T 17 -110.0319709 -0.674735E+00 0.150E+00 0.00 1.0 T 18 -110.1535864 -0.121615E+00 0.120E+00 0.00 1.0 T 19 -110.3736901 -0.220104E+00 0.546E-01 0.00 1.0 T 20 -110.2600841 0.113606E+00 0.995E-01 0.00 1.0 T 21 -110.2324911 0.275930E-01 0.109E+00 0.00 1.0 T 22 -110.2207385 0.117526E-01 0.113E+00 0.00 1.0 T 23 -110.1495454 0.711932E-01 0.131E+00 0.00 1.0 T 24 -110.1480608 0.148459E-02 0.132E+00 0.00 1.0 T 25 -110.3076241 -0.159563E+00 0.803E-01 0.00 1.0 T 26 -110.3647967 -0.571726E-01 0.482E-01 0.00 1.0 T 27 -110.3287216 0.360752E-01 0.703E-01 0.00 1.0 T 28 -110.3232244 0.549717E-02 0.752E-01 0.00 1.0 T 29 -110.3490980 -0.258736E-01 0.612E-01 0.00 1.0 T 30 -110.3829308 -0.338328E-01 0.376E-01 0.00 1.0 T 31 -110.3803319 0.259891E-02 0.368E-01 0.00 1.0 T 32 -110.3848560 -0.452411E-02 0.324E-01 0.00 1.0 T 33 -110.3892131 -0.435706E-02 0.269E-01 0.00 1.0 T 34 -110.3999846 -0.107715E-01 0.658E-02 0.00 1.0 T 35 -110.4003249 -0.340299E-03 0.478E-02 0.00 1.0 T 36 -110.4005087 -0.183745E-03 0.281E-02 0.00 1.0 T 37 -110.4005029 0.576938E-05 0.264E-02 0.00 1.0 T 38 -110.4005693 -0.664304E-04 0.184E-02 0.00 1.0 T 39 -110.4005176 0.516952E-04 0.243E-02 0.00 1.0 T 40 -110.4005014 0.162255E-04 0.257E-02 0.00 1.0 T 41 -110.4005489 -0.474843E-04 0.237E-02 0.00 1.0 T 42 -110.4005985 -0.495795E-04 0.104E-02 0.00 1.4 T 43 -110.4006016 -0.310495E-05 0.648E-03 0.00 2.2 T 44 -110.4006002 0.131832E-05 0.604E-03 0.00 2.3 T 45 -110.4006026 -0.238049E-05 0.411E-03 0.00 3.4 T 46 -110.4005835 0.191494E-04 0.119E-02 0.00 1.2 T 47 -110.4005968 -0.132901E-04 0.745E-03 0.00 1.9 T 48 -110.4006046 -0.787099E-05 0.100E-03 0.00 14.1 T 49 -110.4006044 0.194319E-06 0.142E-03 0.00 10.0 T 50 -110.4006046 -0.140156E-06 0.105E-03 0.00 13.5 T 51 -110.4006047 -0.103387E-06 0.601E-04 0.00 23.5 T 52 -110.4006047 -0.536552E-07 0.123E-04 0.00 115.1 T SCC iter. ... 0 min, 1.297 sec gradient ... 0 min, 0.152 sec * total energy : -110.3730070 Eh change -0.8459992E-02 Eh gradient norm : 0.0083375 Eh/α predicted -0.5275784E-03 ( -93.76%) displ. norm : 0.5948325 α lambda -0.1708364E-02 maximum displ.: 0.1750912 α in ANC's #14, #17, #26, ... ........................................................................ .............................. CYCLE 145 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.1731071 -0.110173E+03 0.178E+00 0.02 0.0 T 2 -91.0152581 0.191578E+02 0.126E+01 0.20 1.0 T 3 -102.9568819 -0.119416E+02 0.850E+00 0.02 1.0 T 4 -104.6981504 -0.174127E+01 0.730E+00 0.04 1.0 T 5 -105.2059712 -0.507821E+00 0.679E+00 0.05 1.0 T 6 -103.0369236 0.216905E+01 0.813E+00 0.02 1.0 T 7 -108.2712252 -0.523430E+01 0.436E+00 0.00 1.0 T 8 -105.3084892 0.296274E+01 0.692E+00 0.05 1.0 T 9 -105.4415180 -0.133029E+00 0.562E+00 0.04 1.0 T 10 -108.0914069 -0.264989E+01 0.421E+00 0.00 1.0 T 11 -107.1148911 0.976516E+00 0.506E+00 0.02 1.0 T 12 -109.7868577 -0.267197E+01 0.248E+00 0.01 1.0 T 13 -107.7932300 0.199363E+01 0.430E+00 0.02 1.0 T 14 -108.6748070 -0.881577E+00 0.342E+00 0.00 1.0 T 15 -109.6489749 -0.974168E+00 0.224E+00 0.00 1.0 T 16 -110.1050826 -0.456108E+00 0.188E+00 0.02 1.0 T 17 -109.9370904 0.167992E+00 0.202E+00 0.02 1.0 T 18 -109.2735024 0.663588E+00 0.299E+00 0.00 1.0 T 19 -110.1947035 -0.921201E+00 0.142E+00 0.02 1.0 T 20 -110.2758853 -0.811817E-01 0.117E+00 0.01 1.0 T 21 -110.3469643 -0.710791E-01 0.922E-01 0.00 1.0 T 22 -110.3102353 0.367290E-01 0.961E-01 0.00 1.0 T 23 -110.3826801 -0.724448E-01 0.642E-01 0.01 1.0 T 24 -110.3900007 -0.732062E-02 0.532E-01 0.00 1.0 T 25 -110.2921140 0.978868E-01 0.932E-01 0.00 1.0 T 26 -110.3121491 -0.200352E-01 0.840E-01 0.00 1.0 T 27 -110.3313887 -0.192396E-01 0.808E-01 0.00 1.0 T 28 -110.1391895 0.192199E+00 0.138E+00 0.00 1.0 T 29 -110.4010375 -0.261848E+00 0.324E-01 0.01 1.0 T 30 -110.3916546 0.938286E-02 0.366E-01 0.01 1.0 T 31 -110.4043962 -0.127416E-01 0.225E-01 0.01 1.0 T 32 -110.4076445 -0.324826E-02 0.197E-01 0.01 1.0 T 33 -110.3954541 0.121904E-01 0.353E-01 0.00 1.0 T 34 -110.4078655 -0.124113E-01 0.148E-01 0.01 1.0 T 35 -110.4094796 -0.161415E-02 0.109E-01 0.01 1.0 T 36 -110.4100249 -0.545290E-03 0.799E-02 0.01 1.0 T 37 -110.4092542 0.770733E-03 0.102E-01 0.01 1.0 T 38 -110.4100392 -0.785023E-03 0.732E-02 0.01 1.0 T 39 -110.4105117 -0.472543E-03 0.239E-02 0.01 1.0 T 40 -110.4104963 0.153828E-04 0.253E-02 0.01 1.0 T 41 -110.4104798 0.165742E-04 0.260E-02 0.01 1.0 T 42 -110.4103202 0.159576E-03 0.409E-02 0.01 1.0 T 43 -110.4104881 -0.167943E-03 0.227E-02 0.01 1.0 T 44 -110.4105274 -0.392990E-04 0.160E-02 0.01 1.0 T 45 -110.4105421 -0.146235E-04 0.134E-02 0.01 1.1 T 46 -110.4105587 -0.166009E-04 0.758E-03 0.01 1.9 T 47 -110.4105609 -0.220948E-05 0.448E-03 0.01 3.2 T 48 -110.4105606 0.262992E-06 0.446E-03 0.01 3.2 T 49 -110.4105370 0.236354E-04 0.135E-02 0.01 1.0 T 50 -110.4105529 -0.159608E-04 0.809E-03 0.01 1.7 T 51 -110.4105574 -0.447092E-05 0.571E-03 0.01 2.5 T 52 -110.4105616 -0.423140E-05 0.237E-03 0.01 6.0 T 53 -110.4105624 -0.742932E-06 0.969E-04 0.01 14.6 T 54 -110.4105625 -0.140347E-06 0.226E-04 0.01 62.5 T SCC iter. ... 0 min, 1.361 sec gradient ... 0 min, 0.149 sec * total energy : -110.3825716 Eh change -0.9564524E-02 Eh gradient norm : 0.0070975 Eh/α predicted -0.1156421E-02 ( -87.91%) displ. norm : 0.6587232 α lambda -0.1618452E-02 maximum displ.: 0.2013666 α in ANC's #14, #30, #23, ... ........................................................................ .............................. CYCLE 146 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.0750463 -0.110075E+03 0.187E+00 0.03 0.0 T 2 -93.0111251 0.170639E+02 0.123E+01 0.09 1.0 T 3 -99.1884911 -0.617737E+01 0.105E+01 0.08 1.0 T 4 -104.6259213 -0.543743E+01 0.827E+00 0.07 1.0 T 5 -107.3335158 -0.270759E+01 0.638E+00 0.02 1.0 T 6 -105.1809993 0.215252E+01 0.687E+00 0.01 1.0 T 7 -108.8653203 -0.368432E+01 0.469E+00 0.01 1.0 T 8 -107.6345827 0.123074E+01 0.464E+00 0.03 1.0 T 9 -105.8547235 0.177986E+01 0.616E+00 0.02 1.0 T 10 -108.9240230 -0.306930E+01 0.348E+00 0.01 1.0 T 11 -104.2360091 0.468801E+01 0.714E+00 0.02 1.0 T 12 -108.1038528 -0.386784E+01 0.365E+00 0.02 1.0 T 13 -108.5274107 -0.423558E+00 0.355E+00 0.01 1.0 T 14 -108.2291394 0.298271E+00 0.368E+00 0.02 1.0 T 15 -108.3854867 -0.156347E+00 0.351E+00 0.03 1.0 T 16 -108.4888328 -0.103346E+00 0.343E+00 0.04 1.0 T 17 -108.6192770 -0.130444E+00 0.322E+00 0.02 1.0 T 18 -110.3509456 -0.173167E+01 0.907E-01 0.01 1.0 T 19 -110.3855461 -0.346004E-01 0.650E-01 0.01 1.0 T 20 -110.0241693 0.361377E+00 0.175E+00 0.00 1.0 T 21 -110.1010884 -0.769191E-01 0.147E+00 0.03 1.0 T 22 -110.0805017 0.205867E-01 0.149E+00 0.02 1.0 T 23 -110.2633728 -0.182871E+00 0.104E+00 0.00 1.0 T 24 -110.3653230 -0.101950E+00 0.640E-01 0.02 1.0 T 25 -110.3426975 0.226255E-01 0.708E-01 0.00 1.0 T 26 -110.3765373 -0.338398E-01 0.623E-01 0.02 1.0 T 27 -110.4189371 -0.423998E-01 0.279E-01 0.02 1.0 T 28 -110.4174771 0.146002E-02 0.231E-01 0.01 1.0 T 29 -110.2300005 0.187477E+00 0.113E+00 0.00 1.0 T 30 -110.3192240 -0.892235E-01 0.826E-01 0.00 1.0 T 31 -110.3279613 -0.873738E-02 0.807E-01 0.00 1.0 T 32 -110.3839784 -0.560170E-01 0.522E-01 0.00 1.0 T 33 -110.3649024 0.190759E-01 0.633E-01 0.00 1.0 T 34 -110.3398617 0.250407E-01 0.746E-01 0.00 1.0 T 35 -110.4151378 -0.752760E-01 0.233E-01 0.01 1.0 T 36 -110.4225460 -0.740828E-02 0.640E-02 0.01 1.0 T 37 -110.4217910 0.755068E-03 0.108E-01 0.01 1.0 T 38 -110.4043683 0.174226E-01 0.337E-01 0.02 1.0 T 39 -110.4221751 -0.178067E-01 0.703E-02 0.01 1.0 T 40 -110.4215176 0.657453E-03 0.990E-02 0.01 1.0 T 41 -110.4140326 0.748503E-02 0.244E-01 0.02 1.0 T 42 -110.4150294 -0.996866E-03 0.227E-01 0.02 1.0 T 43 -110.4194389 -0.440950E-02 0.150E-01 0.01 1.0 T 44 -110.4181892 0.124974E-02 0.174E-01 0.01 1.0 T 45 -110.4214900 -0.330082E-02 0.924E-02 0.01 1.0 T 46 -110.4227523 -0.126231E-02 0.206E-02 0.01 1.0 T 47 -110.4227750 -0.226330E-04 0.164E-02 0.01 1.0 T 48 -110.4227576 0.173717E-04 0.195E-02 0.01 1.0 T 49 -110.4227744 -0.167687E-04 0.155E-02 0.01 1.0 T 50 -110.4227982 -0.238089E-04 0.843E-03 0.01 1.7 T 51 -110.4228083 -0.100806E-04 0.175E-03 0.01 8.1 T 52 -110.4228064 0.182646E-05 0.373E-03 0.01 3.8 T 53 -110.4228085 -0.205539E-05 0.754E-04 0.01 18.8 T 54 -110.4228082 0.306930E-06 0.160E-03 0.01 8.9 T 55 -110.4228078 0.412831E-06 0.228E-03 0.01 6.2 T 56 -110.4228085 -0.741833E-06 0.609E-04 0.01 23.2 T 57 -110.4228077 0.771010E-06 0.231E-03 0.01 6.1 T 58 -110.4228082 -0.447820E-06 0.154E-03 0.01 9.2 T 59 -110.4228085 -0.363540E-06 0.121E-04 0.01 116.5 T SCC iter. ... 0 min, 1.457 sec gradient ... 0 min, 0.150 sec * total energy : -110.3942791 Eh change -0.1170748E-01 Eh gradient norm : 0.0094204 Eh/α predicted -0.1160365E-02 ( -90.09%) displ. norm : 0.4380385 α lambda -0.1330318E-02 maximum displ.: 0.1334041 α in ANC's #14, #20, #22, ... ........................................................................ .............................. CYCLE 147 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.2871203 -0.110287E+03 0.104E+00 0.03 0.0 T 2 -97.4042582 0.128829E+02 0.946E+00 0.04 1.0 T 3 -104.4240202 -0.701976E+01 0.695E+00 0.04 1.0 T 4 -106.0381025 -0.161408E+01 0.525E+00 0.04 1.0 T 5 -104.5464716 0.149163E+01 0.804E+00 0.02 1.0 T 6 -106.3340550 -0.178758E+01 0.568E+00 0.03 1.0 T 7 -109.9010997 -0.356704E+01 0.213E+00 0.00 1.0 T 8 -109.1766892 0.724410E+00 0.319E+00 0.01 1.0 T 9 -107.5364325 0.164026E+01 0.422E+00 0.05 1.0 T 10 -109.3735421 -0.183711E+01 0.293E+00 0.00 1.0 T 11 -108.9382541 0.435288E+00 0.298E+00 0.04 1.0 T 12 -110.0186498 -0.108040E+01 0.166E+00 0.00 1.0 T 13 -110.0839146 -0.652647E-01 0.152E+00 0.00 1.0 T 14 -109.9158929 0.168022E+00 0.187E+00 0.00 1.0 T 15 -110.1990995 -0.283207E+00 0.127E+00 0.03 1.0 T 16 -109.9491183 0.249981E+00 0.181E+00 0.00 1.0 T 17 -110.2042030 -0.255085E+00 0.125E+00 0.00 1.0 T 18 -109.8765724 0.327631E+00 0.193E+00 0.00 1.0 T 19 -110.1970165 -0.320444E+00 0.123E+00 0.00 1.0 T 20 -110.4126059 -0.215589E+00 0.371E-01 0.01 1.0 T 21 -110.3775989 0.350069E-01 0.575E-01 0.00 1.0 T 22 -110.3797790 -0.218005E-02 0.585E-01 0.00 1.0 T 23 -110.3568535 0.229255E-01 0.699E-01 0.00 1.0 T 24 -110.4054193 -0.485658E-01 0.380E-01 0.02 1.0 T 25 -110.4186965 -0.132772E-01 0.247E-01 0.02 1.0 T 26 -110.4251711 -0.647463E-02 0.145E-01 0.02 1.0 T 27 -110.4256670 -0.495911E-03 0.107E-01 0.02 1.0 T 28 -110.4172701 0.839699E-02 0.246E-01 0.01 1.0 T 29 -110.4267582 -0.948817E-02 0.529E-02 0.01 1.0 T 30 -110.4255270 0.123127E-02 0.958E-02 0.02 1.0 T 31 -110.4256050 -0.780113E-04 0.996E-02 0.02 1.0 T 32 -110.4258441 -0.239175E-03 0.873E-02 0.01 1.0 T 33 -110.4268400 -0.995856E-03 0.394E-02 0.01 1.0 T 34 -110.4266929 0.147128E-03 0.463E-02 0.01 1.0 T 35 -110.4261100 0.582904E-03 0.755E-02 0.02 1.0 T 36 -110.4267532 -0.643245E-03 0.412E-02 0.01 1.0 T 37 -110.4270010 -0.247768E-03 0.144E-02 0.01 1.0 T 38 -110.4267898 0.211198E-03 0.393E-02 0.01 1.0 T 39 -110.4264547 0.335046E-03 0.602E-02 0.01 1.0 T 40 -110.4269195 -0.464729E-03 0.260E-02 0.01 1.0 T 41 -110.4270225 -0.103039E-03 0.548E-03 0.01 2.6 T 42 -110.4270046 0.179561E-04 0.117E-02 0.01 1.2 T 43 -110.4270100 -0.547025E-05 0.103E-02 0.01 1.4 T 44 -110.4270096 0.431707E-06 0.101E-02 0.01 1.4 T 45 -110.4270011 0.853297E-05 0.123E-02 0.01 1.1 T 46 -110.4270258 -0.247732E-04 0.136E-03 0.01 10.4 T 47 -110.4270256 0.264278E-06 0.187E-03 0.01 7.6 T 48 -110.4270259 -0.361696E-06 0.586E-04 0.01 24.1 T 49 -110.4270259 0.535694E-07 0.972E-04 0.01 14.6 T SCC iter. ... 0 min, 1.236 sec gradient ... 0 min, 0.152 sec * total energy : -110.3983809 Eh change -0.4101829E-02 Eh gradient norm : 0.0099090 Eh/α predicted -0.7927933E-03 ( -80.67%) displ. norm : 0.6170491 α lambda -0.2497446E-02 maximum displ.: 0.1641833 α in ANC's #20, #22, #14, ... ........................................................................ .............................. CYCLE 148 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.7259603 -0.109726E+03 0.238E+00 0.02 0.0 T 2 -73.2328981 0.364931E+02 0.125E+01 0.03 1.0 T 3 -98.6920631 -0.254592E+02 0.839E+00 0.02 1.0 T 4 -101.9859888 -0.329393E+01 0.848E+00 0.19 1.0 T 5 -102.7128914 -0.726903E+00 0.659E+00 0.08 1.0 T 6 -103.1022005 -0.389309E+00 0.843E+00 0.02 1.0 T 7 -106.2352036 -0.313300E+01 0.538E+00 0.03 1.0 T 8 -104.8227618 0.141244E+01 0.680E+00 0.05 1.0 T 9 -106.9235006 -0.210074E+01 0.440E+00 0.02 1.0 T 10 -107.7905888 -0.867088E+00 0.385E+00 0.01 1.0 T 11 -108.8893694 -0.109878E+01 0.328E+00 0.05 1.0 T 12 -109.9929632 -0.110359E+01 0.204E+00 0.02 1.0 T 13 -109.5679899 0.424973E+00 0.261E+00 0.01 1.0 T 14 -110.1872176 -0.619228E+00 0.138E+00 0.01 1.0 T 15 -110.1557962 0.314213E-01 0.136E+00 0.02 1.0 T 16 -110.2226570 -0.668608E-01 0.131E+00 0.00 1.0 T 17 -110.1318525 0.908045E-01 0.173E+00 0.00 1.0 T 18 -110.3070266 -0.175174E+00 0.119E+00 0.00 1.0 T 19 -110.0993596 0.207667E+00 0.190E+00 0.00 1.0 T 20 -110.2318615 -0.132502E+00 0.124E+00 0.03 1.0 T 21 -110.4149363 -0.183075E+00 0.518E-01 0.02 1.0 T 22 -110.1165082 0.298428E+00 0.167E+00 0.03 1.0 T 23 -110.3745211 -0.258013E+00 0.709E-01 0.01 1.0 T 24 -110.3552285 0.192926E-01 0.744E-01 0.03 1.0 T 25 -110.3878808 -0.326523E-01 0.594E-01 0.03 1.0 T 26 -110.4174989 -0.296181E-01 0.415E-01 0.02 1.0 T 27 -110.3392534 0.782455E-01 0.872E-01 0.03 1.0 T 28 -110.4206980 -0.814446E-01 0.466E-01 0.01 1.0 T 29 -110.3979522 0.227458E-01 0.620E-01 0.02 1.0 T 30 -110.4054869 -0.753476E-02 0.521E-01 0.02 1.0 T 31 -110.4247533 -0.192664E-01 0.306E-01 0.02 1.0 T 32 -110.4308251 -0.607174E-02 0.181E-01 0.01 1.0 T 33 -110.4348704 -0.404532E-02 0.540E-02 0.01 1.0 T 34 -110.4338047 0.106566E-02 0.975E-02 0.02 1.0 T 35 -110.4346642 -0.859515E-03 0.815E-02 0.01 1.0 T 36 -110.4346134 0.507919E-04 0.760E-02 0.01 1.0 T 37 -110.4349609 -0.347429E-03 0.420E-02 0.01 1.0 T 38 -110.4338069 0.115393E-02 0.971E-02 0.01 1.0 T 39 -110.4349954 -0.118851E-02 0.307E-02 0.01 1.0 T 40 -110.4351256 -0.130169E-03 0.136E-02 0.01 1.0 T 41 -110.4350504 0.752602E-04 0.252E-02 0.01 1.0 T 42 -110.4351280 -0.776794E-04 0.100E-02 0.01 1.4 T 43 -110.4349558 0.172253E-03 0.353E-02 0.01 1.0 T 44 -110.4351264 -0.170653E-03 0.996E-03 0.01 1.4 T 45 -110.4351362 -0.978979E-05 0.316E-03 0.01 4.5 T 46 -110.4351372 -0.100380E-05 0.188E-03 0.01 7.5 T 47 -110.4351365 0.747314E-06 0.276E-03 0.01 5.1 T 48 -110.4351361 0.344901E-06 0.323E-03 0.01 4.4 T 49 -110.4351311 0.503490E-05 0.665E-03 0.01 2.1 T 50 -110.4351368 -0.565757E-05 0.279E-03 0.01 5.1 T 51 -110.4351374 -0.629110E-06 0.130E-03 0.01 10.9 T 52 -110.4351374 0.205169E-08 0.105E-03 0.01 13.5 T 53 -110.4351373 0.729720E-07 0.124E-03 0.01 11.4 T 54 -110.4351374 -0.129676E-06 0.626E-04 0.01 22.6 T 55 -110.4351375 -0.200306E-07 0.500E-04 0.01 28.3 T SCC iter. ... 0 min, 1.356 sec gradient ... 0 min, 0.153 sec * total energy : -110.4055434 Eh change -0.7162512E-02 Eh gradient norm : 0.0126622 Eh/α predicted -0.1724177E-02 ( -75.93%) displ. norm : 0.2280374 α lambda -0.1615595E-02 maximum displ.: 0.0786530 α in ANC's #9, #21, #20, ... ........................................................................ .............................. CYCLE 149 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.3271802 -0.110327E+03 0.848E-01 0.00 0.0 T 2 -92.5747321 0.177524E+02 0.984E+00 0.04 1.0 T 3 -105.9023504 -0.133276E+02 0.605E+00 0.06 1.0 T 4 -107.0209613 -0.111861E+01 0.545E+00 0.02 1.0 T 5 -105.8118695 0.120909E+01 0.640E+00 0.04 1.0 T 6 -107.1390081 -0.132714E+01 0.493E+00 0.02 1.0 T 7 -109.0640679 -0.192506E+01 0.385E+00 0.00 1.0 T 8 -107.6075536 0.145651E+01 0.424E+00 0.01 1.0 T 9 -110.2906050 -0.268305E+01 0.128E+00 0.01 1.0 T 10 -110.2936939 -0.308889E-02 0.999E-01 0.01 1.0 T 11 -109.7132711 0.580423E+00 0.231E+00 0.00 1.0 T 12 -110.3309636 -0.617693E+00 0.929E-01 0.01 1.0 T 13 -110.3112278 0.197358E-01 0.984E-01 0.00 1.0 T 14 -110.2037418 0.107486E+00 0.124E+00 0.00 1.0 T 15 -110.3942271 -0.190485E+00 0.547E-01 0.02 1.0 T 16 -110.3177533 0.764738E-01 0.853E-01 0.00 1.0 T 17 -110.0339925 0.283761E+00 0.162E+00 0.00 1.0 T 18 -110.2826617 -0.248669E+00 0.998E-01 0.00 1.0 T 19 -110.2874906 -0.482889E-02 0.954E-01 0.00 1.0 T 20 -110.3926663 -0.105176E+00 0.442E-01 0.01 1.0 T 21 -110.3800068 0.126595E-01 0.514E-01 0.03 1.0 T 22 -110.4060221 -0.260153E-01 0.327E-01 0.02 1.0 T 23 -110.4193436 -0.133215E-01 0.163E-01 0.01 1.0 T 24 -110.4165397 0.280390E-02 0.195E-01 0.02 1.0 T 25 -110.4027537 0.137860E-01 0.347E-01 0.02 1.0 T 26 -110.4130306 -0.102769E-01 0.272E-01 0.02 1.0 T 27 -110.4144394 -0.140880E-02 0.222E-01 0.02 1.0 T 28 -110.4212798 -0.684036E-02 0.453E-02 0.01 1.0 T 29 -110.4211585 0.121327E-03 0.624E-02 0.02 1.0 T 30 -110.4214030 -0.244536E-03 0.367E-02 0.02 1.0 T 31 -110.4184272 0.297583E-02 0.143E-01 0.01 1.0 T 32 -110.4213027 -0.287555E-02 0.449E-02 0.02 1.0 T 33 -110.4206601 0.642661E-03 0.775E-02 0.02 1.0 T 34 -110.4215540 -0.893962E-03 0.185E-02 0.01 1.0 T 35 -110.4215404 0.135755E-04 0.205E-02 0.02 1.0 T 36 -110.4212314 0.309049E-03 0.484E-02 0.01 1.0 T 37 -110.4215296 -0.298209E-03 0.211E-02 0.01 1.0 T 38 -110.4213042 0.225436E-03 0.430E-02 0.01 1.0 T 39 -110.4212521 0.520199E-04 0.467E-02 0.01 1.0 T 40 -110.4214351 -0.182914E-03 0.319E-02 0.01 1.0 T 41 -110.4214982 -0.631354E-04 0.247E-02 0.01 1.0 T 42 -110.4215840 -0.857733E-04 0.818E-03 0.01 1.7 T 43 -110.4215934 -0.944019E-05 0.242E-03 0.01 5.8 T 44 -110.4215938 -0.410018E-06 0.150E-03 0.01 9.5 T 45 -110.4215938 0.316945E-07 0.159E-03 0.01 8.9 T 46 -110.4215930 0.826851E-06 0.284E-03 0.01 5.0 T 47 -110.4215930 -0.620405E-07 0.271E-03 0.01 5.2 T 48 -110.4215941 -0.107200E-05 0.455E-04 0.01 31.1 T 49 -110.4215941 0.802123E-08 0.418E-04 0.01 33.8 T 50 -110.4215941 -0.270622E-07 0.147E-04 0.01 96.0 T SCC iter. ... 0 min, 1.229 sec gradient ... 0 min, 0.150 sec * total energy : -110.3929924 Eh change 0.1255095E-01 Eh gradient norm : 0.0087671 Eh/α predicted -0.8498055E-03 (-106.77%) displ. norm : 0.4060460 α lambda -0.1048512E-02 maximum displ.: 0.1477612 α in ANC's #14, #30, #16, ... ........................................................................ .............................. CYCLE 150 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.3883419 -0.110388E+03 0.652E-01 0.01 0.0 T 2 -102.7068737 0.768147E+01 0.905E+00 0.17 1.0 T 3 -104.2515816 -0.154471E+01 0.773E+00 0.04 1.0 T 4 -107.5377042 -0.328612E+01 0.457E+00 0.05 1.0 T 5 -109.2170753 -0.167937E+01 0.358E+00 0.01 1.0 T 6 -108.8081762 0.408899E+00 0.322E+00 0.03 1.0 T 7 -108.1377250 0.670451E+00 0.430E+00 0.01 1.0 T 8 -108.5658985 -0.428173E+00 0.430E+00 0.00 1.0 T 9 -109.0369728 -0.471074E+00 0.271E+00 0.01 1.0 T 10 -108.9554842 0.814887E-01 0.295E+00 0.03 1.0 T 11 -110.1428728 -0.118739E+01 0.159E+00 0.00 1.0 T 12 -110.2418022 -0.989294E-01 0.131E+00 0.01 1.0 T 13 -110.3004201 -0.586178E-01 0.105E+00 0.00 1.0 T 14 -110.2008885 0.995315E-01 0.122E+00 0.00 1.0 T 15 -110.2098198 -0.893125E-02 0.119E+00 0.00 1.0 T 16 -110.3586089 -0.148789E+00 0.657E-01 0.00 1.0 T 17 -110.4021991 -0.435901E-01 0.446E-01 0.01 1.0 T 18 -110.2885579 0.113641E+00 0.941E-01 0.02 1.0 T 19 -110.3893890 -0.100831E+00 0.447E-01 0.02 1.0 T 20 -110.4151207 -0.257317E-01 0.203E-01 0.01 1.0 T 21 -110.3465580 0.685627E-01 0.671E-01 0.00 1.0 T 22 -110.3771439 -0.305859E-01 0.517E-01 0.01 1.0 T 23 -110.3887192 -0.115753E-01 0.452E-01 0.01 1.0 T 24 -110.3990732 -0.103540E-01 0.373E-01 0.01 1.0 T 25 -110.4069050 -0.783188E-02 0.294E-01 0.01 1.0 T 26 -110.4138572 -0.695213E-02 0.194E-01 0.01 1.0 T 27 -110.4188908 -0.503366E-02 0.771E-02 0.02 1.0 T 28 -110.4182695 0.621306E-03 0.102E-01 0.01 1.0 T 29 -110.4191524 -0.882856E-03 0.576E-02 0.01 1.0 T 30 -110.4175784 0.157402E-02 0.108E-01 0.02 1.0 T 31 -110.4190722 -0.149387E-02 0.495E-02 0.01 1.0 T 32 -110.4191971 -0.124914E-03 0.388E-02 0.01 1.0 T 33 -110.4190832 0.113980E-03 0.486E-02 0.01 1.0 T 34 -110.4193316 -0.248398E-03 0.253E-02 0.02 1.0 T 35 -110.4193334 -0.180708E-05 0.239E-02 0.02 1.0 T 36 -110.4192389 0.944245E-04 0.337E-02 0.02 1.0 T 37 -110.4194170 -0.178059E-03 0.551E-03 0.02 2.6 T 38 -110.4194129 0.411485E-05 0.839E-03 0.02 1.7 T 39 -110.4193238 0.891112E-04 0.248E-02 0.02 1.0 T 40 -110.4193775 -0.537593E-04 0.167E-02 0.02 1.0 T 41 -110.4194148 -0.372384E-04 0.671E-03 0.02 2.1 T 42 -110.4194208 -0.597542E-05 0.122E-03 0.02 11.6 T 43 -110.4194197 0.106840E-05 0.276E-03 0.02 5.1 T 44 -110.4194198 -0.133540E-06 0.268E-03 0.02 5.3 T 45 -110.4194204 -0.578194E-06 0.175E-03 0.02 8.1 T 46 -110.4194204 -0.230657E-07 0.169E-03 0.02 8.3 T 47 -110.4194206 -0.231576E-06 0.121E-03 0.02 11.7 T 48 -110.4194208 -0.189166E-06 0.555E-04 0.02 25.5 T 49 -110.4194209 -0.415002E-07 0.197E-04 0.02 71.7 T SCC iter. ... 0 min, 1.253 sec gradient ... 0 min, 0.156 sec * total energy : -110.3904397 Eh change 0.2552780E-02 Eh gradient norm : 0.0091642 Eh/α predicted -0.6106942E-03 (-123.92%) displ. norm : 0.6649434 α lambda -0.2315112E-02 maximum displ.: 0.2105329 α in ANC's #14, #16, #25, ... * RMSD in coord.: 1.5151008 α energy gain -0.1816826E+00 Eh generating ANC from exact Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.1908709270512335E-002 Lowest eigenvalues of input Hessian 0.010000 0.011288 0.011667 0.011701 0.011717 0.011753 0.011805 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.011970 0.012004 0.012082 0.012135 0.012274 Highest eigenvalues 0.666999 0.766700 0.933524 1.033721 1.534817 1.572996 ........................................................................ .............................. CYCLE 151 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.2689932 -0.110269E+03 0.134E+00 0.01 0.0 T 2 -102.0008612 0.826813E+01 0.834E+00 0.14 1.0 T 3 -100.2576270 0.174323E+01 0.908E+00 0.04 1.0 T 4 -106.9824401 -0.672481E+01 0.503E+00 0.02 1.0 T 5 -108.0290171 -0.104658E+01 0.412E+00 0.06 1.0 T 6 -104.9693426 0.305967E+01 0.728E+00 0.05 1.0 T 7 -107.7566008 -0.278726E+01 0.454E+00 0.02 1.0 T 8 -104.7302820 0.302632E+01 0.686E+00 0.02 1.0 T 9 -108.2158732 -0.348559E+01 0.393E+00 0.05 1.0 T 10 -108.1721176 0.437556E-01 0.353E+00 0.02 1.0 T 11 -109.2691605 -0.109704E+01 0.277E+00 0.02 1.0 T 12 -109.1930406 0.761199E-01 0.258E+00 0.03 1.0 T 13 -110.3358472 -0.114281E+01 0.848E-01 0.00 1.0 T 14 -109.9781342 0.357713E+00 0.176E+00 0.00 1.0 T 15 -110.2828675 -0.304733E+00 0.105E+00 0.01 1.0 T 16 -110.2160822 0.667853E-01 0.124E+00 0.00 1.0 T 17 -110.2484504 -0.323682E-01 0.107E+00 0.00 1.0 T 18 -110.2876695 -0.392191E-01 0.945E-01 0.03 1.0 T 19 -110.2991210 -0.114515E-01 0.927E-01 0.03 1.0 T 20 -110.3288883 -0.297673E-01 0.839E-01 0.03 1.0 T 21 -110.3309285 -0.204015E-02 0.695E-01 0.01 1.0 T 22 -110.3052098 0.257187E-01 0.818E-01 0.00 1.0 T 23 -110.3728609 -0.676512E-01 0.476E-01 0.01 1.0 T 24 -110.3888685 -0.160075E-01 0.366E-01 0.02 1.0 T 25 -110.3876098 0.125866E-02 0.428E-01 0.02 1.0 T 26 -110.3864525 0.115728E-02 0.377E-01 0.02 1.0 T 27 -110.3988126 -0.123600E-01 0.200E-01 0.02 1.0 T 28 -110.4000688 -0.125622E-02 0.147E-01 0.02 1.0 T 29 -110.3982160 0.185284E-02 0.175E-01 0.01 1.0 T 30 -110.3963422 0.187373E-02 0.211E-01 0.01 1.0 T 31 -110.4019524 -0.561015E-02 0.991E-02 0.02 1.0 T 32 -110.4018918 0.605810E-04 0.941E-02 0.02 1.0 T 33 -110.4017007 0.191073E-03 0.796E-02 0.01 1.0 T 34 -110.4016493 0.514505E-04 0.794E-02 0.01 1.0 T 35 -110.4023591 -0.709773E-03 0.368E-02 0.02 1.0 T 36 -110.4015676 0.791409E-03 0.845E-02 0.01 1.0 T 37 -110.4019788 -0.411157E-03 0.622E-02 0.01 1.0 T 38 -110.4025024 -0.523639E-03 0.250E-02 0.01 1.0 T 39 -110.4023696 0.132815E-03 0.356E-02 0.02 1.0 T 40 -110.4025337 -0.164095E-03 0.935E-03 0.01 1.5 T 41 -110.4025380 -0.428528E-05 0.898E-03 0.02 1.6 T 42 -110.4025419 -0.389924E-05 0.640E-03 0.02 2.2 T 43 -110.4025425 -0.569836E-06 0.510E-03 0.02 2.8 T 44 -110.4025446 -0.212175E-05 0.305E-03 0.02 4.6 T 45 -110.4025449 -0.287870E-06 0.225E-03 0.02 6.3 T 46 -110.4025444 0.530689E-06 0.241E-03 0.02 5.9 T 47 -110.4025448 -0.491161E-06 0.167E-03 0.02 8.5 T 48 -110.4025451 -0.233667E-06 0.124E-03 0.02 11.4 T 49 -110.4025452 -0.129543E-06 0.796E-04 0.02 17.8 T 50 -110.4025451 0.137236E-06 0.120E-03 0.02 11.8 T 51 -110.4025452 -0.105591E-06 0.836E-04 0.02 16.9 T SCC iter. ... 0 min, 1.624 sec gradient ... 0 min, 0.159 sec * total energy : -110.3728749 Eh change 0.1756477E-01 Eh gradient norm : 0.0103656 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1396808 α lambda -0.6399407E-03 maximum displ.: 0.0423371 α in ANC's #32, #16, #18, ... ........................................................................ .............................. CYCLE 152 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.3756287 -0.110376E+03 0.408E-01 0.02 0.0 T 2 -101.2939015 0.908173E+01 0.875E+00 0.03 1.0 T 3 -105.1726817 -0.387878E+01 0.655E+00 0.01 1.0 T 4 -109.6295985 -0.445692E+01 0.260E+00 0.00 1.0 T 5 -108.4365922 0.119301E+01 0.420E+00 0.00 1.0 T 6 -110.1342448 -0.169765E+01 0.148E+00 0.03 1.0 T 7 -109.8727190 0.261526E+00 0.217E+00 0.00 1.0 T 8 -110.2031561 -0.330437E+00 0.121E+00 0.02 1.0 T 9 -110.0780263 0.125130E+00 0.138E+00 0.03 1.0 T 10 -110.1495778 -0.715515E-01 0.129E+00 0.00 1.0 T 11 -110.3658142 -0.216236E+00 0.594E-01 0.01 1.0 T 12 -110.3717220 -0.590780E-02 0.579E-01 0.01 1.0 T 13 -110.3748754 -0.315343E-02 0.536E-01 0.01 1.0 T 14 -110.3603745 0.145009E-01 0.537E-01 0.02 1.0 T 15 -110.3943190 -0.339445E-01 0.257E-01 0.02 1.0 T 16 -110.3918369 0.248210E-02 0.301E-01 0.02 1.0 T 17 -110.3874724 0.436455E-02 0.347E-01 0.02 1.0 T 18 -110.3937755 -0.630313E-02 0.258E-01 0.02 1.0 T 19 -110.3955995 -0.182403E-02 0.227E-01 0.01 1.0 T 20 -110.3916438 0.395575E-02 0.273E-01 0.01 1.0 T 21 -110.3963039 -0.466015E-02 0.200E-01 0.01 1.0 T 22 -110.3994078 -0.310392E-02 0.131E-01 0.01 1.0 T 23 -110.4011957 -0.178783E-02 0.674E-02 0.01 1.0 T 24 -110.4014981 -0.302426E-03 0.486E-02 0.01 1.0 T 25 -110.4005742 0.923913E-03 0.896E-02 0.01 1.0 T 26 -110.4011369 -0.562743E-03 0.663E-02 0.01 1.0 T 27 -110.4014712 -0.334252E-03 0.450E-02 0.01 1.0 T 28 -110.4016580 -0.186869E-03 0.302E-02 0.01 1.0 T 29 -110.4017701 -0.112018E-03 0.149E-02 0.01 1.0 T 30 -110.4017695 0.599341E-06 0.142E-02 0.02 1.0 T 31 -110.4017603 0.919061E-05 0.158E-02 0.02 1.0 T 32 -110.4017932 -0.329738E-04 0.668E-03 0.01 2.1 T 33 -110.4017826 0.106598E-04 0.987E-03 0.01 1.4 T 34 -110.4017915 -0.892594E-05 0.647E-03 0.01 2.2 T 35 -110.4017966 -0.514054E-05 0.362E-03 0.01 3.9 T 36 -110.4017980 -0.133779E-05 0.212E-03 0.01 6.7 T 37 -110.4017953 0.266000E-05 0.430E-03 0.02 3.3 T 38 -110.4017956 -0.246710E-06 0.425E-03 0.02 3.3 T 39 -110.4017961 -0.528018E-06 0.382E-03 0.02 3.7 T 40 -110.4017983 -0.215895E-05 0.889E-04 0.01 15.9 T 41 -110.4017983 -0.159339E-07 0.807E-04 0.01 17.5 T 42 -110.4017984 -0.877454E-07 0.377E-04 0.01 37.6 T SCC iter. ... 0 min, 1.286 sec gradient ... 0 min, 0.154 sec * total energy : -110.3721599 Eh change 0.7149469E-03 Eh gradient norm : 0.0086694 Eh/α predicted -0.3283905E-03 (-145.93%) displ. norm : 0.6165472 α lambda -0.2506793E-02 maximum displ.: 0.1909339 α in ANC's #32, #16, #21, ... ........................................................................ .............................. CYCLE 153 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.1104084 -0.110110E+03 0.153E+00 0.00 0.0 T 2 -90.6733127 0.194371E+02 0.125E+01 0.07 1.0 T 3 -105.1934184 -0.145201E+02 0.688E+00 0.01 1.0 T 4 -103.0681099 0.212531E+01 0.830E+00 0.14 1.0 T 5 -106.3056995 -0.323759E+01 0.574E+00 0.04 1.0 T 6 -105.3204407 0.985259E+00 0.695E+00 0.04 1.0 T 7 -107.0442303 -0.172379E+01 0.486E+00 0.01 1.0 T 8 -107.6066067 -0.562376E+00 0.425E+00 0.01 1.0 T 9 -109.7011279 -0.209452E+01 0.200E+00 0.02 1.0 T 10 -108.2096646 0.149146E+01 0.403E+00 0.02 1.0 T 11 -109.7002099 -0.149055E+01 0.221E+00 0.00 1.0 T 12 -110.2779559 -0.577746E+00 0.992E-01 0.02 1.0 T 13 -110.0804089 0.197547E+00 0.158E+00 0.02 1.0 T 14 -110.3448656 -0.264457E+00 0.672E-01 0.01 1.0 T 15 -110.3326284 0.122372E-01 0.794E-01 0.01 1.0 T 16 -110.2209812 0.111647E+00 0.113E+00 0.00 1.0 T 17 -110.2827638 -0.617826E-01 0.860E-01 0.03 1.0 T 18 -110.3749208 -0.921570E-01 0.399E-01 0.01 1.0 T 19 -110.3702949 0.462592E-02 0.494E-01 0.01 1.0 T 20 -110.3388704 0.314245E-01 0.612E-01 0.00 1.0 T 21 -110.3881481 -0.492777E-01 0.233E-01 0.01 1.0 T 22 -110.3920514 -0.390325E-02 0.159E-01 0.01 1.0 T 23 -110.3904671 0.158425E-02 0.178E-01 0.02 1.0 T 24 -110.3910795 -0.612378E-03 0.203E-01 0.02 1.0 T 25 -110.3917372 -0.657742E-03 0.184E-01 0.02 1.0 T 26 -110.3904561 0.128116E-02 0.200E-01 0.02 1.0 T 27 -110.3942943 -0.383822E-02 0.647E-02 0.01 1.0 T 28 -110.3939169 0.377414E-03 0.822E-02 0.01 1.0 T 29 -110.3941079 -0.190973E-03 0.636E-02 0.01 1.0 T 30 -110.3943888 -0.280902E-03 0.385E-02 0.02 1.0 T 31 -110.3943480 0.407562E-04 0.390E-02 0.01 1.0 T 32 -110.3942004 0.147650E-03 0.547E-02 0.01 1.0 T 33 -110.3943739 -0.173529E-03 0.435E-02 0.01 1.0 T 34 -110.3945453 -0.171426E-03 0.156E-02 0.01 1.0 T 35 -110.3945505 -0.521622E-05 0.131E-02 0.01 1.1 T 36 -110.3945642 -0.137154E-04 0.777E-03 0.01 1.8 T 37 -110.3945292 0.350252E-04 0.187E-02 0.01 1.0 T 38 -110.3945567 -0.274872E-04 0.122E-02 0.01 1.2 T 39 -110.3945026 0.541387E-04 0.212E-02 0.01 1.0 T 40 -110.3945662 -0.636305E-04 0.719E-03 0.01 2.0 T 41 -110.3945700 -0.384084E-05 0.359E-03 0.01 3.9 T 42 -110.3945671 0.292757E-05 0.571E-03 0.01 2.5 T 43 -110.3945717 -0.455520E-05 0.156E-03 0.01 9.1 T 44 -110.3945714 0.222908E-06 0.201E-03 0.01 7.0 T 45 -110.3945716 -0.141874E-06 0.211E-03 0.01 6.7 T 46 -110.3945716 -0.406595E-08 0.199E-03 0.01 7.1 T 47 -110.3945718 -0.231365E-06 0.117E-03 0.01 12.1 T 48 -110.3945720 -0.182052E-06 0.346E-04 0.01 40.9 T 49 -110.3945720 -0.991581E-08 0.250E-04 0.01 56.7 T SCC iter. ... 0 min, 1.627 sec gradient ... 0 min, 0.160 sec * total energy : -110.3648714 Eh change 0.7288520E-02 Eh gradient norm : 0.0072782 Eh/α predicted -0.1730252E-02 (-123.74%) displ. norm : 0.4898322 α lambda -0.1090719E-02 maximum displ.: 0.1589194 α in ANC's #16, #32, #21, ... ........................................................................ .............................. CYCLE 154 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.2150278 -0.110215E+03 0.130E+00 0.01 0.0 T 2 -92.9898903 0.172251E+02 0.119E+01 0.12 1.0 T 3 -105.5529321 -0.125630E+02 0.658E+00 0.13 1.0 T 4 -105.0788029 0.474129E+00 0.716E+00 0.01 1.0 T 5 -105.1385807 -0.597778E-01 0.655E+00 0.03 1.0 T 6 -107.3810508 -0.224247E+01 0.479E+00 0.03 1.0 T 7 -107.5560817 -0.175031E+00 0.456E+00 0.05 1.0 T 8 -106.5107592 0.104532E+01 0.537E+00 0.05 1.0 T 9 -109.4077866 -0.289703E+01 0.250E+00 0.02 1.0 T 10 -108.7608243 0.646962E+00 0.321E+00 0.04 1.0 T 11 -109.4778575 -0.717033E+00 0.243E+00 0.02 1.0 T 12 -109.5564089 -0.785514E-01 0.224E+00 0.03 1.0 T 13 -110.2203976 -0.663989E+00 0.110E+00 0.02 1.0 T 14 -109.8745356 0.345862E+00 0.173E+00 0.03 1.0 T 15 -110.2874929 -0.412957E+00 0.879E-01 0.01 1.0 T 16 -110.2779651 0.952780E-02 0.862E-01 0.03 1.0 T 17 -109.8482733 0.429692E+00 0.196E+00 0.00 1.0 T 18 -110.0564660 -0.208193E+00 0.151E+00 0.00 1.0 T 19 -110.3359765 -0.279510E+00 0.584E-01 0.00 1.0 T 20 -110.3305703 0.540619E-02 0.701E-01 0.02 1.0 T 21 -110.3539587 -0.233884E-01 0.501E-01 0.02 1.0 T 22 -110.3302013 0.237574E-01 0.568E-01 0.02 1.0 T 23 -110.3361625 -0.596120E-02 0.560E-01 0.03 1.0 T 24 -110.3719277 -0.357652E-01 0.286E-01 0.02 1.0 T 25 -110.3808527 -0.892501E-02 0.151E-01 0.02 1.0 T 26 -110.3726314 0.822131E-02 0.290E-01 0.01 1.0 T 27 -110.3822086 -0.957712E-02 0.129E-01 0.01 1.0 T 28 -110.3837144 -0.150585E-02 0.725E-02 0.01 1.0 T 29 -110.3790163 0.469807E-02 0.182E-01 0.01 1.0 T 30 -110.3832423 -0.422598E-02 0.815E-02 0.01 1.0 T 31 -110.3840316 -0.789331E-03 0.344E-02 0.01 1.0 T 32 -110.3841617 -0.130042E-03 0.177E-02 0.01 1.0 T 33 -110.3841613 0.403293E-06 0.151E-02 0.01 1.0 T 34 -110.3840313 0.129963E-03 0.337E-02 0.01 1.0 T 35 -110.3841176 -0.862414E-04 0.234E-02 0.01 1.0 T 36 -110.3841313 -0.137487E-04 0.205E-02 0.01 1.0 T 37 -110.3841866 -0.553078E-04 0.653E-03 0.01 2.2 T 38 -110.3841870 -0.423330E-06 0.786E-03 0.01 1.8 T 39 -110.3841701 0.169703E-04 0.127E-02 0.01 1.1 T 40 -110.3841876 -0.175196E-04 0.604E-03 0.01 2.3 T 41 -110.3841917 -0.406344E-05 0.279E-03 0.01 5.1 T 42 -110.3841925 -0.850351E-06 0.141E-03 0.01 10.0 T 43 -110.3841924 0.827633E-07 0.128E-03 0.01 11.1 T 44 -110.3841918 0.623372E-06 0.231E-03 0.01 6.1 T 45 -110.3841926 -0.812114E-06 0.639E-04 0.01 22.1 T 46 -110.3841924 0.200685E-06 0.124E-03 0.01 11.4 T 47 -110.3841926 -0.186006E-06 0.616E-04 0.01 23.0 T SCC iter. ... 0 min, 1.341 sec gradient ... 0 min, 0.212 sec * total energy : -110.3542569 Eh change 0.1061458E-01 Eh gradient norm : 0.0080386 Eh/α predicted -0.6762107E-03 (-106.37%) displ. norm : 0.6574459 α lambda -0.1370876E-02 maximum displ.: 0.2259079 α in ANC's #16, #19, #21, ... ........................................................................ .............................. CYCLE 155 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.1056993 -0.110106E+03 0.167E+00 0.01 0.0 T 2 -89.9868270 0.201189E+02 0.124E+01 0.08 1.0 T 3 -103.5649166 -0.135781E+02 0.764E+00 0.13 1.0 T 4 -102.6555860 0.909331E+00 0.781E+00 0.05 1.0 T 5 -104.6010377 -0.194545E+01 0.683E+00 0.06 1.0 T 6 -107.2788388 -0.267780E+01 0.485E+00 0.05 1.0 T 7 -107.7317352 -0.452896E+00 0.404E+00 0.02 1.0 T 8 -105.8276308 0.190410E+01 0.604E+00 0.05 1.0 T 9 -108.4197255 -0.259209E+01 0.349E+00 0.01 1.0 T 10 -109.5966038 -0.117688E+01 0.244E+00 0.01 1.0 T 11 -109.2368330 0.359771E+00 0.260E+00 0.03 1.0 T 12 -109.7037811 -0.466948E+00 0.205E+00 0.03 1.0 T 13 -110.0565327 -0.352752E+00 0.153E+00 0.02 1.0 T 14 -110.1431860 -0.866533E-01 0.159E+00 0.00 1.0 T 15 -110.2951328 -0.151947E+00 0.793E-01 0.01 1.0 T 16 -110.2223629 0.727699E-01 0.110E+00 0.01 1.0 T 17 -110.2565056 -0.341427E-01 0.870E-01 0.02 1.0 T 18 -110.3218216 -0.653160E-01 0.665E-01 0.00 1.0 T 19 -110.3096775 0.121440E-01 0.747E-01 0.01 1.0 T 20 -110.3115904 -0.191281E-02 0.655E-01 0.02 1.0 T 21 -110.2343783 0.772121E-01 0.949E-01 0.02 1.0 T 22 -110.2753839 -0.410056E-01 0.775E-01 0.02 1.0 T 23 -110.3543304 -0.789466E-01 0.297E-01 0.00 1.0 T 24 -110.3589837 -0.465325E-02 0.222E-01 0.01 1.0 T 25 -110.3605752 -0.159151E-02 0.185E-01 0.01 1.0 T 26 -110.3640679 -0.349268E-02 0.112E-01 0.01 1.0 T 27 -110.3639720 0.958785E-04 0.117E-01 0.01 1.0 T 28 -110.3640369 -0.649081E-04 0.111E-01 0.01 1.0 T 29 -110.3648620 -0.825123E-03 0.735E-02 0.01 1.0 T 30 -110.3635270 0.133500E-02 0.108E-01 0.01 1.0 T 31 -110.3649152 -0.138817E-02 0.654E-02 0.01 1.0 T 32 -110.3652953 -0.380139E-03 0.376E-02 0.01 1.0 T 33 -110.3652771 0.182249E-04 0.371E-02 0.01 1.0 T 34 -110.3652601 0.170194E-04 0.363E-02 0.01 1.0 T 35 -110.3654293 -0.169178E-03 0.183E-02 0.01 1.0 T 36 -110.3654038 0.254531E-04 0.234E-02 0.01 1.0 T 37 -110.3654386 -0.347558E-04 0.166E-02 0.01 1.0 T 38 -110.3654362 0.233155E-05 0.183E-02 0.01 1.0 T 39 -110.3654731 -0.368496E-04 0.514E-03 0.01 2.7 T 40 -110.3654745 -0.140726E-05 0.332E-03 0.01 4.3 T 41 -110.3654711 0.341491E-05 0.563E-03 0.01 2.5 T 42 -110.3654569 0.141741E-04 0.109E-02 0.01 1.3 T 43 -110.3654734 -0.165420E-04 0.460E-03 0.01 3.1 T 44 -110.3654750 -0.151821E-05 0.187E-03 0.01 7.6 T 45 -110.3654752 -0.244518E-06 0.994E-04 0.01 14.2 T 46 -110.3654746 0.557635E-06 0.218E-03 0.01 6.5 T 47 -110.3654750 -0.383770E-06 0.138E-03 0.01 10.3 T 48 -110.3654752 -0.195514E-06 0.750E-04 0.01 18.8 T SCC iter. ... 0 min, 1.657 sec gradient ... 0 min, 0.154 sec * total energy : -110.3351220 Eh change 0.1913488E-01 Eh gradient norm : 0.0086825 Eh/α predicted -0.9817108E-03 (-105.13%) displ. norm : 0.6575580 α lambda -0.1516777E-02 maximum displ.: 0.2397341 α in ANC's #16, #19, #13, ... ........................................................................ .............................. CYCLE 156 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.1247890 -0.110125E+03 0.157E+00 0.01 0.0 T 2 -91.1103556 0.190144E+02 0.120E+01 0.01 1.0 T 3 -102.7864369 -0.116761E+02 0.779E+00 0.10 1.0 T 4 -104.7740349 -0.198760E+01 0.651E+00 0.02 1.0 T 5 -105.7150307 -0.940996E+00 0.620E+00 0.03 1.0 T 6 -107.9460600 -0.223103E+01 0.388E+00 0.01 1.0 T 7 -106.9659354 0.980125E+00 0.541E+00 0.01 1.0 T 8 -108.0555382 -0.108960E+01 0.395E+00 0.03 1.0 T 9 -109.4797795 -0.142424E+01 0.247E+00 0.02 1.0 T 10 -109.7056677 -0.225888E+00 0.216E+00 0.00 1.0 T 11 -109.4024824 0.303185E+00 0.324E+00 0.01 1.0 T 12 -108.3520421 0.105044E+01 0.387E+00 0.00 1.0 T 13 -110.0303903 -0.167835E+01 0.149E+00 0.03 1.0 T 14 -108.1332112 0.189718E+01 0.406E+00 0.00 1.0 T 15 -110.2124039 -0.207919E+01 0.116E+00 0.00 1.0 T 16 -109.9500463 0.262358E+00 0.158E+00 0.03 1.0 T 17 -110.3007198 -0.350673E+00 0.676E-01 0.01 1.0 T 18 -110.2913113 0.940848E-02 0.761E-01 0.00 1.0 T 19 -110.2897874 0.152388E-02 0.657E-01 0.01 1.0 T 20 -110.3249158 -0.351285E-01 0.486E-01 0.01 1.0 T 21 -110.3144394 0.104764E-01 0.480E-01 0.01 1.0 T 22 -110.3363432 -0.219038E-01 0.316E-01 0.01 1.0 T 23 -110.3455422 -0.919897E-02 0.124E-01 0.00 1.0 T 24 -110.3454152 0.126975E-03 0.118E-01 0.01 1.0 T 25 -110.3451088 0.306467E-03 0.141E-01 0.01 1.0 T 26 -110.3295087 0.156000E-01 0.334E-01 0.00 1.0 T 27 -110.3375135 -0.800475E-02 0.245E-01 0.00 1.0 T 28 -110.3415173 -0.400381E-02 0.185E-01 0.00 1.0 T 29 -110.3454876 -0.397035E-02 0.995E-02 0.00 1.0 T 30 -110.3469465 -0.145889E-02 0.321E-02 0.00 1.0 T 31 -110.3462141 0.732412E-03 0.741E-02 0.01 1.0 T 32 -110.3469510 -0.736876E-03 0.316E-02 0.00 1.0 T 33 -110.3470872 -0.136205E-03 0.127E-02 0.00 1.1 T 34 -110.3470328 0.543671E-04 0.252E-02 0.00 1.0 T 35 -110.3469441 0.886968E-04 0.314E-02 0.00 1.0 T 36 -110.3470827 -0.138596E-03 0.141E-02 0.00 1.0 T 37 -110.3470776 0.511941E-05 0.163E-02 0.00 1.0 T 38 -110.3470605 0.171421E-04 0.166E-02 0.00 1.0 T 39 -110.3470933 -0.328378E-04 0.100E-02 0.00 1.4 T 40 -110.3470899 0.340847E-05 0.104E-02 0.00 1.4 T 41 -110.3471047 -0.148422E-04 0.325E-03 0.00 4.4 T 42 -110.3471049 -0.114460E-06 0.244E-03 0.00 5.8 T 43 -110.3471055 -0.629336E-06 0.189E-03 0.00 7.5 T 44 -110.3471038 0.169646E-05 0.357E-03 0.00 4.0 T 45 -110.3471049 -0.107439E-05 0.239E-03 0.00 5.9 T 46 -110.3471055 -0.674956E-06 0.113E-03 0.00 12.5 T 47 -110.3471056 -0.962862E-07 0.845E-04 0.00 16.7 T 48 -110.3471054 0.182386E-06 0.134E-03 0.00 10.5 T 49 -110.3471057 -0.279198E-06 0.390E-04 0.00 36.3 T SCC iter. ... 0 min, 2.180 sec gradient ... 0 min, 0.151 sec * total energy : -110.3160825 Eh change 0.1903950E-01 Eh gradient norm : 0.0083267 Eh/α predicted -0.1086313E-02 (-105.71%) displ. norm : 0.5528006 α lambda -0.1715891E-02 maximum displ.: 0.2399852 α in ANC's #19, #16, #13, ... ........................................................................ .............................. CYCLE 157 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.1583291 -0.110158E+03 0.144E+00 0.01 0.0 T 2 -98.0050357 0.121533E+02 0.103E+01 0.04 1.0 T 3 -105.0025548 -0.699752E+01 0.756E+00 0.01 1.0 T 4 -105.4563007 -0.453746E+00 0.586E+00 0.07 1.0 T 5 -104.0382522 0.141805E+01 0.709E+00 0.02 1.0 T 6 -107.0682017 -0.302995E+01 0.515E+00 0.04 1.0 T 7 -108.6676099 -0.159941E+01 0.353E+00 0.01 1.0 T 8 -107.9801869 0.687423E+00 0.387E+00 0.02 1.0 T 9 -110.2143619 -0.223418E+01 0.103E+00 0.01 1.0 T 10 -110.0613390 0.153023E+00 0.169E+00 0.01 1.0 T 11 -109.4619852 0.599354E+00 0.267E+00 0.01 1.0 T 12 -110.2814480 -0.819463E+00 0.863E-01 0.01 1.0 T 13 -110.0749549 0.206493E+00 0.136E+00 0.01 1.0 T 14 -110.0420908 0.328641E-01 0.153E+00 0.02 1.0 T 15 -110.0993578 -0.572670E-01 0.150E+00 0.02 1.0 T 16 -109.8123519 0.287006E+00 0.204E+00 0.00 1.0 T 17 -110.0689698 -0.256618E+00 0.148E+00 0.00 1.0 T 18 -110.2344466 -0.165477E+00 0.962E-01 0.01 1.0 T 19 -110.1870754 0.473712E-01 0.121E+00 0.00 1.0 T 20 -110.3034679 -0.116392E+00 0.552E-01 0.00 1.0 T 21 -110.3254671 -0.219992E-01 0.346E-01 0.00 1.0 T 22 -110.2730403 0.524268E-01 0.648E-01 0.01 1.0 T 23 -110.3184936 -0.454533E-01 0.406E-01 0.00 1.0 T 24 -110.2713548 0.471389E-01 0.689E-01 0.00 1.0 T 25 -110.2967273 -0.253726E-01 0.533E-01 0.00 1.0 T 26 -110.3329953 -0.362679E-01 0.175E-01 0.01 1.0 T 27 -110.3333574 -0.362166E-03 0.152E-01 0.01 1.0 T 28 -110.3352162 -0.185878E-02 0.104E-01 0.00 1.0 T 29 -110.3336956 0.152062E-02 0.143E-01 0.00 1.0 T 30 -110.3363173 -0.262164E-02 0.450E-02 0.00 1.0 T 31 -110.3343357 0.198153E-02 0.117E-01 0.01 1.0 T 32 -110.3364183 -0.208260E-02 0.323E-02 0.00 1.0 T 33 -110.3364718 -0.535065E-04 0.213E-02 0.00 1.0 T 34 -110.3364396 0.322385E-04 0.230E-02 0.00 1.0 T 35 -110.3364902 -0.505969E-04 0.140E-02 0.00 1.0 T 36 -110.3365057 -0.155060E-04 0.104E-02 0.00 1.4 T 37 -110.3365042 0.145734E-05 0.126E-02 0.00 1.1 T 38 -110.3364947 0.951563E-05 0.121E-02 0.00 1.2 T 39 -110.3365168 -0.220872E-04 0.446E-03 0.00 3.2 T 40 -110.3365180 -0.117107E-05 0.409E-03 0.00 3.5 T 41 -110.3365196 -0.164166E-05 0.231E-03 0.00 6.1 T 42 -110.3365198 -0.190747E-06 0.175E-03 0.00 8.1 T 43 -110.3365195 0.335827E-06 0.187E-03 0.00 7.6 T 44 -110.3365190 0.474585E-06 0.251E-03 0.00 5.6 T 45 -110.3365196 -0.584454E-06 0.167E-03 0.00 8.5 T 46 -110.3365199 -0.301477E-06 0.883E-04 0.00 16.0 T 47 -110.3365200 -0.106843E-06 0.394E-04 0.00 35.9 T SCC iter. ... 0 min, 1.247 sec gradient ... 0 min, 0.165 sec * total energy : -110.3044112 Eh change 0.1167124E-01 Eh gradient norm : 0.0072973 Eh/α predicted -0.1120123E-02 (-109.60%) displ. norm : 0.2895835 α lambda -0.1073181E-02 maximum displ.: 0.1155220 α in ANC's #19, #13, #38, ... ........................................................................ .............................. CYCLE 158 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.2601426 -0.110260E+03 0.819E-01 0.00 0.0 T 2 -99.2645083 0.109956E+02 0.936E+00 0.06 1.0 T 3 -104.1350083 -0.487050E+01 0.693E+00 0.05 1.0 T 4 -106.7955697 -0.266056E+01 0.530E+00 0.02 1.0 T 5 -109.8910442 -0.309547E+01 0.200E+00 0.01 1.0 T 6 -110.0696105 -0.178566E+00 0.178E+00 0.00 1.0 T 7 -109.9978708 0.717397E-01 0.148E+00 0.02 1.0 T 8 -104.5641491 0.543372E+01 0.681E+00 0.01 1.0 T 9 -109.9032826 -0.533913E+01 0.187E+00 0.00 1.0 T 10 -108.9413581 0.961924E+00 0.287E+00 0.06 1.0 T 11 -109.6422292 -0.700871E+00 0.224E+00 0.00 1.0 T 12 -110.2964615 -0.654232E+00 0.619E-01 0.00 1.0 T 13 -110.1832280 0.113233E+00 0.959E-01 0.02 1.0 T 14 -110.3128015 -0.129574E+00 0.428E-01 0.00 1.0 T 15 -110.3153475 -0.254598E-02 0.396E-01 0.01 1.0 T 16 -110.3103704 0.497710E-02 0.442E-01 0.01 1.0 T 17 -110.3038711 0.649933E-02 0.447E-01 0.01 1.0 T 18 -110.3250250 -0.211539E-01 0.276E-01 0.00 1.0 T 19 -110.3188896 0.613534E-02 0.339E-01 0.00 1.0 T 20 -110.3259082 -0.701857E-02 0.257E-01 0.00 1.0 T 21 -110.3331230 -0.721477E-02 0.122E-01 0.01 1.0 T 22 -110.3315013 0.162169E-02 0.163E-01 0.00 1.0 T 23 -110.3328129 -0.131167E-02 0.128E-01 0.01 1.0 T 24 -110.3322010 0.611973E-03 0.137E-01 0.00 1.0 T 25 -110.3335928 -0.139186E-02 0.903E-02 0.00 1.0 T 26 -110.3339238 -0.331003E-03 0.771E-02 0.00 1.0 T 27 -110.3338079 0.115900E-03 0.721E-02 0.00 1.0 T 28 -110.3340881 -0.280177E-03 0.577E-02 0.00 1.0 T 29 -110.3337194 0.368741E-03 0.722E-02 0.00 1.0 T 30 -110.3344567 -0.737313E-03 0.280E-02 0.00 1.0 T 31 -110.3345631 -0.106462E-03 0.129E-02 0.01 1.1 T 32 -110.3345489 0.142301E-04 0.174E-02 0.00 1.0 T 33 -110.3345743 -0.253914E-04 0.622E-03 0.01 2.3 T 34 -110.3345739 0.348371E-06 0.579E-03 0.01 2.4 T 35 -110.3345769 -0.297050E-05 0.401E-03 0.01 3.5 T 36 -110.3345785 -0.155318E-05 0.343E-03 0.01 4.1 T 37 -110.3345770 0.143178E-05 0.424E-03 0.01 3.3 T 38 -110.3345710 0.600199E-05 0.726E-03 0.01 1.9 T 39 -110.3345789 -0.786600E-05 0.167E-03 0.01 8.5 T 40 -110.3345789 0.467629E-07 0.153E-03 0.01 9.2 T 41 -110.3345791 -0.257705E-06 0.882E-04 0.01 16.0 T 42 -110.3345790 0.126555E-06 0.112E-03 0.01 12.6 T 43 -110.3345790 -0.294874E-07 0.112E-03 0.01 12.7 T 44 -110.3345790 -0.456114E-08 0.106E-03 0.01 13.4 T 45 -110.3345792 -0.136313E-06 0.428E-04 0.01 33.1 T SCC iter. ... 0 min, 1.183 sec gradient ... 0 min, 0.152 sec * total energy : -110.3017264 Eh change 0.2684855E-02 Eh gradient norm : 0.0111209 Eh/α predicted -0.5815843E-03 (-121.66%) displ. norm : 0.2233594 α lambda -0.7456956E-03 maximum displ.: 0.1123177 α in ANC's #19, #16, #13, ... ........................................................................ .............................. CYCLE 159 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.3036992 -0.110304E+03 0.555E-01 0.01 0.0 T 2 -103.3972379 0.690646E+01 0.842E+00 0.04 1.0 T 3 -106.3363029 -0.293907E+01 0.547E+00 0.02 1.0 T 4 -108.6017859 -0.226548E+01 0.363E+00 0.00 1.0 T 5 -107.2680743 0.133371E+01 0.468E+00 0.02 1.0 T 6 -107.3359487 -0.678743E-01 0.511E+00 0.02 1.0 T 7 -110.1423322 -0.280638E+01 0.138E+00 0.00 1.0 T 8 -108.8296486 0.131268E+01 0.295E+00 0.07 1.0 T 9 -109.9934747 -0.116383E+01 0.170E+00 0.01 1.0 T 10 -109.9845060 0.896872E-02 0.144E+00 0.03 1.0 T 11 -110.3019090 -0.317403E+00 0.615E-01 0.00 1.0 T 12 -110.3204760 -0.185670E-01 0.415E-01 0.00 1.0 T 13 -110.3121280 0.834807E-02 0.403E-01 0.00 1.0 T 14 -110.3232264 -0.110984E-01 0.299E-01 0.01 1.0 T 15 -110.3038178 0.194085E-01 0.476E-01 0.00 1.0 T 16 -110.3276663 -0.238485E-01 0.227E-01 0.01 1.0 T 17 -110.3265250 0.114131E-02 0.235E-01 0.00 1.0 T 18 -110.3263828 0.142236E-03 0.228E-01 0.00 1.0 T 19 -110.3149740 0.114088E-01 0.349E-01 0.00 1.0 T 20 -110.3178405 -0.286656E-02 0.316E-01 0.00 1.0 T 21 -110.3319734 -0.141329E-01 0.838E-02 0.00 1.0 T 22 -110.3327497 -0.776239E-03 0.422E-02 0.00 1.0 T 23 -110.3327948 -0.451394E-04 0.381E-02 0.00 1.0 T 24 -110.3326530 0.141773E-03 0.448E-02 0.00 1.0 T 25 -110.3325071 0.145916E-03 0.540E-02 0.01 1.0 T 26 -110.3316611 0.846004E-03 0.878E-02 0.01 1.0 T 27 -110.3319299 -0.268753E-03 0.773E-02 0.01 1.0 T 28 -110.3321882 -0.258379E-03 0.655E-02 0.01 1.0 T 29 -110.3327032 -0.514915E-03 0.331E-02 0.01 1.0 T 30 -110.3327739 -0.707749E-04 0.245E-02 0.01 1.0 T 31 -110.3328428 -0.688963E-04 0.113E-02 0.00 1.2 T 32 -110.3328585 -0.156882E-04 0.549E-03 0.00 2.6 T 33 -110.3328578 0.729275E-06 0.524E-03 0.00 2.7 T 34 -110.3328598 -0.203658E-05 0.393E-03 0.00 3.6 T 35 -110.3328603 -0.450355E-06 0.289E-03 0.00 4.9 T 36 -110.3328603 -0.503909E-07 0.280E-03 0.00 5.1 T 37 -110.3328602 0.170080E-06 0.273E-03 0.00 5.2 T 38 -110.3328599 0.279775E-06 0.285E-03 0.00 5.0 T 39 -110.3328600 -0.979042E-07 0.256E-03 0.00 5.5 T 40 -110.3328608 -0.846804E-06 0.112E-03 0.00 12.7 T 41 -110.3328608 0.222513E-07 0.114E-03 0.00 12.5 T 42 -110.3328609 -0.946987E-07 0.523E-04 0.00 27.0 T 43 -110.3328609 0.121470E-07 0.569E-04 0.00 24.8 T SCC iter. ... 0 min, 1.281 sec gradient ... 0 min, 0.222 sec * total energy : -110.2999677 Eh change 0.1758646E-02 Eh gradient norm : 0.0091308 Eh/α predicted -0.3914636E-03 (-122.26%) displ. norm : 0.5485550 α lambda -0.2083829E-02 maximum displ.: 0.2422296 α in ANC's #19, #16, #42, ... ........................................................................ .............................. CYCLE 160 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.2504772 -0.110250E+03 0.101E+00 0.01 0.0 T 2 -100.0346843 0.102158E+02 0.106E+01 0.07 1.0 T 3 -102.8478532 -0.281317E+01 0.737E+00 0.07 1.0 T 4 -107.3242382 -0.447638E+01 0.438E+00 0.03 1.0 T 5 -105.5876872 0.173655E+01 0.619E+00 0.03 1.0 T 6 -107.8466407 -0.225895E+01 0.379E+00 0.03 1.0 T 7 -108.7134126 -0.866772E+00 0.405E+00 0.01 1.0 T 8 -109.3038017 -0.590389E+00 0.308E+00 0.00 1.0 T 9 -109.2222653 0.815364E-01 0.259E+00 0.06 1.0 T 10 -107.7935818 0.142868E+01 0.427E+00 0.02 1.0 T 11 -107.9264624 -0.132881E+00 0.422E+00 0.01 1.0 T 12 -109.3804382 -0.145398E+01 0.259E+00 0.01 1.0 T 13 -109.8036467 -0.423208E+00 0.189E+00 0.00 1.0 T 14 -109.7754760 0.281707E-01 0.196E+00 0.00 1.0 T 15 -109.9968695 -0.221394E+00 0.150E+00 0.00 1.0 T 16 -110.2866435 -0.289774E+00 0.585E-01 0.01 1.0 T 17 -110.3261611 -0.395176E-01 0.273E-01 0.01 1.0 T 18 -110.3124751 0.136860E-01 0.394E-01 0.01 1.0 T 19 -110.3278304 -0.153553E-01 0.237E-01 0.00 1.0 T 20 -110.3217561 0.607429E-02 0.313E-01 0.00 1.0 T 21 -110.3261559 -0.439979E-02 0.258E-01 0.00 1.0 T 22 -110.3204393 0.571657E-02 0.308E-01 0.00 1.0 T 23 -110.3217277 -0.128833E-02 0.295E-01 0.00 1.0 T 24 -110.3081888 0.135388E-01 0.413E-01 0.00 1.0 T 25 -110.3273403 -0.191515E-01 0.218E-01 0.00 1.0 T 26 -110.3336208 -0.628053E-02 0.647E-02 0.00 1.0 T 27 -110.3338664 -0.245624E-03 0.415E-02 0.00 1.0 T 28 -110.3335474 0.319090E-03 0.583E-02 0.00 1.0 T 29 -110.3339116 -0.364241E-03 0.364E-02 0.00 1.0 T 30 -110.3339653 -0.537512E-04 0.327E-02 0.00 1.0 T 31 -110.3340652 -0.998875E-04 0.127E-02 0.00 1.1 T 32 -110.3340737 -0.846920E-05 0.107E-02 0.00 1.3 T 33 -110.3340129 0.607894E-04 0.228E-02 0.00 1.0 T 34 -110.3340515 -0.385823E-04 0.149E-02 0.00 1.0 T 35 -110.3340695 -0.179989E-04 0.102E-02 0.00 1.4 T 36 -110.3340397 0.297563E-04 0.167E-02 0.00 1.0 T 37 -110.3340730 -0.332568E-04 0.884E-03 0.00 1.6 T 38 -110.3340704 0.255004E-05 0.944E-03 0.00 1.5 T 39 -110.3340829 -0.124608E-04 0.331E-03 0.00 4.3 T 40 -110.3340838 -0.926502E-06 0.277E-03 0.00 5.1 T 41 -110.3340843 -0.445070E-06 0.885E-04 0.00 16.0 T 42 -110.3340842 0.124868E-06 0.129E-03 0.00 11.0 T 43 -110.3340841 0.689874E-07 0.153E-03 0.00 9.3 T 44 -110.3340842 -0.121256E-06 0.113E-03 0.00 12.5 T 45 -110.3340844 -0.151533E-06 0.243E-04 0.00 58.3 T SCC iter. ... 0 min, 1.298 sec gradient ... 0 min, 0.156 sec * total energy : -110.3015613 Eh change -0.1593560E-02 Eh gradient norm : 0.0062387 Eh/α predicted -0.1355457E-02 ( -14.94%) displ. norm : 0.4287971 α lambda -0.6421257E-03 maximum displ.: 0.2099106 α in ANC's #19, #16, #13, ... ........................................................................ .............................. CYCLE 161 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.2806402 -0.110281E+03 0.757E-01 0.00 0.0 T 2 -100.5156988 0.976494E+01 0.926E+00 0.04 1.0 T 3 -105.9439919 -0.542829E+01 0.594E+00 0.01 1.0 T 4 -107.6068202 -0.166283E+01 0.522E+00 0.03 1.0 T 5 -107.1631360 0.443684E+00 0.492E+00 0.02 1.0 T 6 -106.3799719 0.783164E+00 0.562E+00 0.02 1.0 T 7 -108.8400004 -0.246003E+01 0.326E+00 0.04 1.0 T 8 -108.7202063 0.119794E+00 0.297E+00 0.03 1.0 T 9 -110.0425953 -0.132239E+01 0.146E+00 0.01 1.0 T 10 -109.8520460 0.190549E+00 0.168E+00 0.01 1.0 T 11 -110.2105827 -0.358537E+00 0.106E+00 0.00 1.0 T 12 -109.5677448 0.642838E+00 0.217E+00 0.04 1.0 T 13 -109.5795546 -0.118098E-01 0.210E+00 0.05 1.0 T 14 -110.1189577 -0.539403E+00 0.115E+00 0.03 1.0 T 15 -110.2306565 -0.111699E+00 0.876E-01 0.02 1.0 T 16 -110.2694881 -0.388316E-01 0.713E-01 0.01 1.0 T 17 -110.2469472 0.225409E-01 0.773E-01 0.02 1.0 T 18 -110.2947692 -0.478219E-01 0.556E-01 0.01 1.0 T 19 -110.2996028 -0.483362E-02 0.510E-01 0.01 1.0 T 20 -110.3084415 -0.883870E-02 0.409E-01 0.00 1.0 T 21 -110.3171899 -0.874844E-02 0.277E-01 0.01 1.0 T 22 -110.3145793 0.261059E-02 0.279E-01 0.00 1.0 T 23 -110.3187479 -0.416858E-02 0.221E-01 0.01 1.0 T 24 -110.3256389 -0.689098E-02 0.812E-02 0.00 1.0 T 25 -110.3254835 0.155405E-03 0.811E-02 0.00 1.0 T 26 -110.3227173 0.276623E-02 0.156E-01 0.01 1.0 T 27 -110.3236310 -0.913710E-03 0.129E-01 0.01 1.0 T 28 -110.3256879 -0.205697E-02 0.609E-02 0.00 1.0 T 29 -110.3260422 -0.354294E-03 0.380E-02 0.00 1.0 T 30 -110.3261356 -0.933469E-04 0.250E-02 0.00 1.0 T 31 -110.3261608 -0.252364E-04 0.170E-02 0.00 1.0 T 32 -110.3258157 0.345160E-03 0.513E-02 0.00 1.0 T 33 -110.3261665 -0.350843E-03 0.111E-02 0.00 1.3 T 34 -110.3261648 0.164759E-05 0.115E-02 0.00 1.2 T 35 -110.3261631 0.173877E-05 0.121E-02 0.00 1.2 T 36 -110.3261404 0.227388E-04 0.176E-02 0.00 1.0 T 37 -110.3261470 -0.663981E-05 0.149E-02 0.00 1.0 T 38 -110.3261662 -0.191770E-04 0.881E-03 0.00 1.6 T 39 -110.3261780 -0.117873E-04 0.184E-03 0.00 7.7 T 40 -110.3261776 0.359040E-06 0.242E-03 0.00 5.8 T 41 -110.3261743 0.327322E-05 0.513E-03 0.00 2.8 T 42 -110.3261730 0.130954E-05 0.572E-03 0.00 2.5 T 43 -110.3261776 -0.461110E-05 0.195E-03 0.00 7.2 T 44 -110.3261781 -0.476746E-06 0.100E-03 0.00 14.1 T 45 -110.3261782 -0.382886E-07 0.808E-04 0.00 17.5 T 46 -110.3261783 -0.101858E-06 0.285E-04 0.00 49.6 T SCC iter. ... 0 min, 1.636 sec gradient ... 0 min, 0.229 sec * total energy : -110.2933916 Eh change 0.8169721E-02 Eh gradient norm : 0.0059232 Eh/α predicted -0.3801073E-03 (-104.65%) displ. norm : 0.5218129 α lambda -0.9654415E-03 maximum displ.: 0.2260327 α in ANC's #19, #16, #18, ... ........................................................................ .............................. CYCLE 162 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.2863140 -0.110286E+03 0.685E-01 0.00 0.0 T 2 -102.3623531 0.792396E+01 0.850E+00 0.03 1.0 T 3 -105.2161800 -0.285383E+01 0.608E+00 0.00 1.0 T 4 -106.7484073 -0.153223E+01 0.504E+00 0.02 1.0 T 5 -106.3399427 0.408465E+00 0.583E+00 0.05 1.0 T 6 -109.2290265 -0.288908E+01 0.278E+00 0.01 1.0 T 7 -108.9780100 0.251017E+00 0.336E+00 0.01 1.0 T 8 -108.5970550 0.380955E+00 0.327E+00 0.05 1.0 T 9 -110.1208903 -0.152384E+01 0.137E+00 0.01 1.0 T 10 -109.9772560 0.143634E+00 0.159E+00 0.01 1.0 T 11 -110.1406115 -0.163356E+00 0.121E+00 0.01 1.0 T 12 -109.4279655 0.712646E+00 0.230E+00 0.03 1.0 T 13 -109.3973655 0.306000E-01 0.234E+00 0.01 1.0 T 14 -109.8082624 -0.410897E+00 0.172E+00 0.03 1.0 T 15 -110.2866548 -0.478392E+00 0.620E-01 0.00 1.0 T 16 -110.2578804 0.287744E-01 0.668E-01 0.01 1.0 T 17 -110.2670631 -0.918272E-02 0.643E-01 0.01 1.0 T 18 -110.2399139 0.271492E-01 0.764E-01 0.01 1.0 T 19 -110.2465150 -0.660110E-02 0.743E-01 0.01 1.0 T 20 -110.2714650 -0.249500E-01 0.575E-01 0.01 1.0 T 21 -110.2989645 -0.274994E-01 0.367E-01 0.01 1.0 T 22 -110.3100081 -0.110436E-01 0.229E-01 0.01 1.0 T 23 -110.3062947 0.371336E-02 0.265E-01 0.01 1.0 T 24 -110.3091624 -0.286764E-02 0.234E-01 0.01 1.0 T 25 -110.3086927 0.469615E-03 0.240E-01 0.01 1.0 T 26 -110.3151923 -0.649960E-02 0.129E-01 0.01 1.0 T 27 -110.3156455 -0.453133E-03 0.983E-02 0.00 1.0 T 28 -110.3164949 -0.849402E-03 0.522E-02 0.00 1.0 T 29 -110.3163026 0.192317E-03 0.580E-02 0.00 1.0 T 30 -110.3166328 -0.330210E-03 0.358E-02 0.00 1.0 T 31 -110.3166578 -0.250691E-04 0.274E-02 0.00 1.0 T 32 -110.3166731 -0.152678E-04 0.229E-02 0.00 1.0 T 33 -110.3166956 -0.224846E-04 0.168E-02 0.00 1.0 T 34 -110.3166468 0.487878E-04 0.232E-02 0.00 1.0 T 35 -110.3167262 -0.793941E-04 0.893E-03 0.00 1.6 T 36 -110.3167105 0.157208E-04 0.140E-02 0.00 1.0 T 37 -110.3167308 -0.203615E-04 0.673E-03 0.00 2.1 T 38 -110.3167286 0.228217E-05 0.720E-03 0.00 2.0 T 39 -110.3167304 -0.188993E-05 0.596E-03 0.00 2.4 T 40 -110.3167343 -0.384047E-05 0.241E-03 0.00 5.9 T 41 -110.3167345 -0.183091E-06 0.212E-03 0.00 6.7 T 42 -110.3167340 0.486255E-06 0.285E-03 0.00 5.0 T 43 -110.3167348 -0.804063E-06 0.169E-03 0.00 8.4 T 44 -110.3167349 -0.150429E-06 0.117E-03 0.00 12.1 T 45 -110.3167350 -0.699022E-07 0.767E-04 0.00 18.4 T 46 -110.3167351 -0.504535E-07 0.321E-04 0.00 44.0 T SCC iter. ... 0 min, 1.850 sec gradient ... 0 min, 0.156 sec * total energy : -110.2838143 Eh change 0.9577302E-02 Eh gradient norm : 0.0048819 Eh/α predicted -0.6141626E-03 (-106.41%) displ. norm : 0.5182289 α lambda -0.7175711E-03 maximum displ.: 0.2021274 α in ANC's #19, #16, #18, ... ........................................................................ .............................. CYCLE 163 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.2806727 -0.110281E+03 0.645E-01 0.00 0.0 T 2 -104.5651451 0.571553E+01 0.784E+00 0.04 1.0 T 3 -104.0827759 0.482369E+00 0.732E+00 0.08 1.0 T 4 -107.2879135 -0.320514E+01 0.426E+00 0.06 1.0 T 5 -103.4117939 0.387612E+01 0.761E+00 0.05 1.0 T 6 -108.6193338 -0.520754E+01 0.348E+00 0.00 1.0 T 7 -108.0865022 0.532832E+00 0.374E+00 0.01 1.0 T 8 -108.7646005 -0.678098E+00 0.342E+00 0.01 1.0 T 9 -108.4697884 0.294812E+00 0.368E+00 0.01 1.0 T 10 -108.7599474 -0.290159E+00 0.302E+00 0.03 1.0 T 11 -110.1078887 -0.134794E+01 0.124E+00 0.01 1.0 T 12 -110.1298977 -0.220090E-01 0.122E+00 0.01 1.0 T 13 -110.0707238 0.591739E-01 0.124E+00 0.03 1.0 T 14 -110.1289621 -0.582383E-01 0.110E+00 0.01 1.0 T 15 -110.0782519 0.507102E-01 0.125E+00 0.01 1.0 T 16 -110.1493888 -0.711370E-01 0.107E+00 0.00 1.0 T 17 -110.1525452 -0.315639E-02 0.106E+00 0.00 1.0 T 18 -110.2026018 -0.500566E-01 0.870E-01 0.00 1.0 T 19 -110.2144519 -0.118500E-01 0.797E-01 0.01 1.0 T 20 -110.2474790 -0.330271E-01 0.638E-01 0.01 1.0 T 21 -110.2795388 -0.320598E-01 0.504E-01 0.01 1.0 T 22 -110.2965404 -0.170016E-01 0.398E-01 0.01 1.0 T 23 -110.2969546 -0.414184E-03 0.371E-01 0.00 1.0 T 24 -110.2880517 0.890288E-02 0.429E-01 0.00 1.0 T 25 -110.2950354 -0.698369E-02 0.372E-01 0.00 1.0 T 26 -110.3024804 -0.744501E-02 0.251E-01 0.00 1.0 T 27 -110.3043729 -0.189256E-02 0.228E-01 0.00 1.0 T 28 -110.3028515 0.152139E-02 0.233E-01 0.00 1.0 T 29 -110.3015694 0.128216E-02 0.218E-01 0.00 1.0 T 30 -110.3033729 -0.180351E-02 0.177E-01 0.00 1.0 T 31 -110.3057964 -0.242354E-02 0.118E-01 0.00 1.0 T 32 -110.3069292 -0.113282E-02 0.739E-02 0.00 1.0 T 33 -110.3066321 0.297175E-03 0.828E-02 0.00 1.0 T 34 -110.3069005 -0.268409E-03 0.691E-02 0.00 1.0 T 35 -110.3075562 -0.655747E-03 0.267E-02 0.00 1.0 T 36 -110.3076554 -0.991893E-04 0.119E-02 0.00 1.2 T 37 -110.3076672 -0.117607E-04 0.647E-03 0.00 2.2 T 38 -110.3076663 0.852753E-06 0.698E-03 0.00 2.0 T 39 -110.3076634 0.293188E-05 0.743E-03 0.00 1.9 T 40 -110.3076320 0.313644E-04 0.156E-02 0.00 1.0 T 41 -110.3076545 -0.224819E-04 0.990E-03 0.00 1.4 T 42 -110.3076663 -0.117988E-04 0.531E-03 0.00 2.7 T 43 -110.3076680 -0.173749E-05 0.366E-03 0.00 3.9 T 44 -110.3076683 -0.254864E-06 0.256E-03 0.00 5.5 T 45 -110.3076675 0.765030E-06 0.337E-03 0.00 4.2 T 46 -110.3076684 -0.818798E-06 0.240E-03 0.00 5.9 T 47 -110.3076690 -0.636126E-06 0.118E-03 0.00 12.0 T 48 -110.3076691 -0.738143E-07 0.776E-04 0.00 18.2 T 49 -110.3076690 0.373158E-07 0.882E-04 0.00 16.0 T SCC iter. ... 0 min, 1.615 sec gradient ... 0 min, 0.225 sec * total energy : -110.2746605 Eh change 0.9153729E-02 Eh gradient norm : 0.0050329 Eh/α predicted -0.4551426E-03 (-104.97%) displ. norm : 0.5223587 α lambda -0.8001277E-03 maximum displ.: 0.1780090 α in ANC's #31, #19, #16, ... ........................................................................ .............................. CYCLE 164 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.2474549 -0.110247E+03 0.789E-01 0.00 0.0 T 2 -103.2827812 0.696467E+01 0.768E+00 0.01 1.0 T 3 -105.9019700 -0.261919E+01 0.580E+00 0.09 1.0 T 4 -104.3987760 0.150319E+01 0.731E+00 0.07 1.0 T 5 -106.0357013 -0.163693E+01 0.563E+00 0.02 1.0 T 6 -105.4487565 0.586945E+00 0.625E+00 0.05 1.0 T 7 -106.9848344 -0.153608E+01 0.417E+00 0.03 1.0 T 8 -109.5798045 -0.259497E+01 0.256E+00 0.01 1.0 T 9 -109.9119559 -0.332151E+00 0.193E+00 0.01 1.0 T 10 -110.1029596 -0.191004E+00 0.123E+00 0.01 1.0 T 11 -110.1903195 -0.873599E-01 0.898E-01 0.01 1.0 T 12 -109.9100974 0.280222E+00 0.159E+00 0.00 1.0 T 13 -110.2022479 -0.292150E+00 0.859E-01 0.01 1.0 T 14 -110.2609909 -0.587430E-01 0.544E-01 0.00 1.0 T 15 -110.2759084 -0.149176E-01 0.480E-01 0.00 1.0 T 16 -110.2829894 -0.708092E-02 0.398E-01 0.00 1.0 T 17 -110.2599119 0.230775E-01 0.513E-01 0.01 1.0 T 18 -110.2949853 -0.350735E-01 0.191E-01 0.00 1.0 T 19 -110.2959370 -0.951647E-03 0.176E-01 0.00 1.0 T 20 -110.2957826 0.154425E-03 0.149E-01 0.00 1.0 T 21 -110.2963931 -0.610565E-03 0.139E-01 0.00 1.0 T 22 -110.2952217 0.117148E-02 0.160E-01 0.00 1.0 T 23 -110.2972620 -0.204037E-02 0.114E-01 0.00 1.0 T 24 -110.2960729 0.118915E-02 0.160E-01 0.00 1.0 T 25 -110.2948493 0.122356E-02 0.174E-01 0.00 1.0 T 26 -110.2915842 0.326512E-02 0.218E-01 0.00 1.0 T 27 -110.2916969 -0.112680E-03 0.215E-01 0.00 1.0 T 28 -110.2968311 -0.513421E-02 0.102E-01 0.00 1.0 T 29 -110.2959411 0.889990E-03 0.130E-01 0.00 1.0 T 30 -110.2972326 -0.129148E-02 0.910E-02 0.00 1.0 T 31 -110.2979081 -0.675518E-03 0.533E-02 0.00 1.0 T 32 -110.2981793 -0.271236E-03 0.210E-02 0.00 1.0 T 33 -110.2981912 -0.119019E-04 0.156E-02 0.00 1.0 T 34 -110.2981978 -0.660587E-05 0.151E-02 0.00 1.0 T 35 -110.2981466 0.512785E-04 0.218E-02 0.00 1.0 T 36 -110.2981880 -0.414635E-04 0.173E-02 0.00 1.0 T 37 -110.2982138 -0.257320E-04 0.863E-03 0.00 1.6 T 38 -110.2982186 -0.484496E-05 0.557E-03 0.00 2.5 T 39 -110.2982186 0.444274E-09 0.494E-03 0.00 2.9 T 40 -110.2982186 -0.516809E-07 0.464E-03 0.00 3.0 T 41 -110.2982216 -0.291930E-05 0.170E-03 0.00 8.3 T 42 -110.2982217 -0.139549E-06 0.139E-03 0.00 10.2 T 43 -110.2982218 -0.889257E-07 0.112E-03 0.00 12.6 T 44 -110.2982217 0.549317E-07 0.117E-03 0.00 12.1 T 45 -110.2982219 -0.198085E-06 0.345E-04 0.00 41.0 T 46 -110.2982219 0.105342E-07 0.386E-04 0.00 36.6 T SCC iter. ... 0 min, 1.205 sec gradient ... 0 min, 0.153 sec * total energy : -110.2652149 Eh change 0.9445590E-02 Eh gradient norm : 0.0051153 Eh/α predicted -0.5092295E-03 (-105.39%) displ. norm : 0.4941564 α lambda -0.7373220E-03 maximum displ.: 0.1854336 α in ANC's #31, #32, #16, ... ........................................................................ .............................. CYCLE 165 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.2337679 -0.110234E+03 0.815E-01 0.00 0.0 T 2 -102.0682956 0.816547E+01 0.837E+00 0.03 1.0 T 3 -104.6963729 -0.262808E+01 0.631E+00 0.07 1.0 T 4 -104.9742023 -0.277829E+00 0.662E+00 0.03 1.0 T 5 -105.0905433 -0.116341E+00 0.633E+00 0.01 1.0 T 6 -106.6598276 -0.156928E+01 0.503E+00 0.07 1.0 T 7 -108.2899485 -0.163012E+01 0.352E+00 0.01 1.0 T 8 -108.1607621 0.129186E+00 0.363E+00 0.05 1.0 T 9 -109.6547057 -0.149394E+01 0.236E+00 0.01 1.0 T 10 -109.8843077 -0.229602E+00 0.174E+00 0.01 1.0 T 11 -110.2122875 -0.327980E+00 0.815E-01 0.01 1.0 T 12 -110.2094720 0.281552E-02 0.851E-01 0.01 1.0 T 13 -110.0177176 0.191754E+00 0.134E+00 0.01 1.0 T 14 -110.0285294 -0.108118E-01 0.135E+00 0.00 1.0 T 15 -109.9213910 0.107138E+00 0.157E+00 0.00 1.0 T 16 -109.9234782 -0.208720E-02 0.157E+00 0.00 1.0 T 17 -110.0693963 -0.145918E+00 0.124E+00 0.01 1.0 T 18 -109.6312600 0.438136E+00 0.209E+00 0.01 1.0 T 19 -109.9102382 -0.278978E+00 0.156E+00 0.01 1.0 T 20 -110.2620567 -0.351819E+00 0.580E-01 0.01 1.0 T 21 -110.2449617 0.170950E-01 0.702E-01 0.01 1.0 T 22 -110.2448321 0.129609E-03 0.690E-01 0.01 1.0 T 23 -110.2434520 0.138008E-02 0.679E-01 0.01 1.0 T 24 -110.2460296 -0.257754E-02 0.647E-01 0.00 1.0 T 25 -110.2556045 -0.957496E-02 0.564E-01 0.00 1.0 T 26 -110.2585197 -0.291514E-02 0.421E-01 0.01 1.0 T 27 -110.2734815 -0.149618E-01 0.305E-01 0.00 1.0 T 28 -110.2807803 -0.729882E-02 0.236E-01 0.00 1.0 T 29 -110.2853463 -0.456604E-02 0.187E-01 0.00 1.0 T 30 -110.2865986 -0.125227E-02 0.138E-01 0.00 1.0 T 31 -110.2872038 -0.605220E-03 0.116E-01 0.00 1.0 T 32 -110.2872230 -0.191460E-04 0.106E-01 0.00 1.0 T 33 -110.2844680 0.275500E-02 0.163E-01 0.00 1.0 T 34 -110.2874427 -0.297476E-02 0.846E-02 0.00 1.0 T 35 -110.2873154 0.127301E-03 0.832E-02 0.00 1.0 T 36 -110.2881556 -0.840201E-03 0.406E-02 0.00 1.0 T 37 -110.2883448 -0.189223E-03 0.228E-02 0.00 1.0 T 38 -110.2883024 0.424752E-04 0.330E-02 0.00 1.0 T 39 -110.2882641 0.382916E-04 0.337E-02 0.00 1.0 T 40 -110.2883322 -0.681305E-04 0.227E-02 0.00 1.0 T 41 -110.2883425 -0.102772E-04 0.195E-02 0.00 1.0 T 42 -110.2883957 -0.531965E-04 0.778E-03 0.00 1.8 T 43 -110.2884022 -0.649482E-05 0.426E-03 0.00 3.3 T 44 -110.2883998 0.241376E-05 0.687E-03 0.00 2.1 T 45 -110.2883937 0.604073E-05 0.882E-03 0.00 1.6 T 46 -110.2884014 -0.766852E-05 0.406E-03 0.00 3.5 T 47 -110.2884035 -0.212618E-05 0.999E-04 0.00 14.2 T 48 -110.2884035 0.331283E-07 0.105E-03 0.00 13.5 T 49 -110.2884036 -0.889180E-07 0.687E-04 0.00 20.6 T 50 -110.2884036 -0.346342E-07 0.423E-04 0.00 33.4 T SCC iter. ... 0 min, 1.375 sec gradient ... 0 min, 0.159 sec * total energy : -110.2553846 Eh change 0.9830301E-02 Eh gradient norm : 0.0055284 Eh/α predicted -0.4586913E-03 (-104.67%) displ. norm : 0.4291471 α lambda -0.6712854E-03 maximum displ.: 0.1415148 α in ANC's #31, #32, #8, ... ........................................................................ .............................. CYCLE 166 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.2433274 -0.110243E+03 0.702E-01 0.00 0.0 T 2 -104.8299210 0.541341E+01 0.659E+00 0.06 1.0 T 3 -102.3588598 0.247106E+01 0.846E+00 0.03 1.0 T 4 -107.7286799 -0.536982E+01 0.430E+00 0.01 1.0 T 5 -107.0423099 0.686370E+00 0.476E+00 0.01 1.0 T 6 -106.4445720 0.597738E+00 0.551E+00 0.03 1.0 T 7 -109.2438912 -0.279932E+01 0.238E+00 0.01 1.0 T 8 -109.1951049 0.487863E-01 0.310E+00 0.01 1.0 T 9 -109.9571264 -0.762021E+00 0.170E+00 0.01 1.0 T 10 -109.7337709 0.223355E+00 0.183E+00 0.02 1.0 T 11 -109.9372303 -0.203459E+00 0.145E+00 0.01 1.0 T 12 -109.9429616 -0.573134E-02 0.154E+00 0.01 1.0 T 13 -109.9288258 0.141358E-01 0.149E+00 0.01 1.0 T 14 -110.0196082 -0.907824E-01 0.137E+00 0.01 1.0 T 15 -109.9784023 0.412060E-01 0.140E+00 0.01 1.0 T 16 -110.2753604 -0.296958E+00 0.365E-01 0.00 1.0 T 17 -110.2650440 0.103164E-01 0.504E-01 0.00 1.0 T 18 -110.2569720 0.807192E-02 0.564E-01 0.00 1.0 T 19 -110.2541859 0.278619E-02 0.587E-01 0.01 1.0 T 20 -110.2494959 0.468999E-02 0.654E-01 0.01 1.0 T 21 -110.2183636 0.311323E-01 0.878E-01 0.01 1.0 T 22 -110.2075194 0.108442E-01 0.941E-01 0.01 1.0 T 23 -110.2691562 -0.616367E-01 0.451E-01 0.00 1.0 T 24 -110.2648207 0.433546E-02 0.436E-01 0.00 1.0 T 25 -110.2711955 -0.637477E-02 0.381E-01 0.00 1.0 T 26 -110.2742835 -0.308806E-02 0.313E-01 0.00 1.0 T 27 -110.2764864 -0.220284E-02 0.252E-01 0.00 1.0 T 28 -110.2781468 -0.166040E-02 0.209E-01 0.00 1.0 T 29 -110.2805258 -0.237907E-02 0.116E-01 0.00 1.0 T 30 -110.2807858 -0.260005E-03 0.849E-02 0.00 1.0 T 31 -110.2803602 0.425616E-03 0.102E-01 0.00 1.0 T 32 -110.2812968 -0.936531E-03 0.490E-02 0.00 1.0 T 33 -110.2813928 -0.959943E-04 0.359E-02 0.00 1.0 T 34 -110.2813513 0.414136E-04 0.434E-02 0.00 1.0 T 35 -110.2814650 -0.113645E-03 0.282E-02 0.00 1.0 T 36 -110.2814984 -0.334283E-04 0.209E-02 0.00 1.0 T 37 -110.2814918 0.660076E-05 0.202E-02 0.00 1.0 T 38 -110.2815373 -0.455255E-04 0.128E-02 0.00 1.1 T 39 -110.2815437 -0.636377E-05 0.105E-02 0.00 1.3 T 40 -110.2815455 -0.184417E-05 0.826E-03 0.00 1.7 T 41 -110.2815485 -0.292505E-05 0.653E-03 0.00 2.2 T 42 -110.2815485 -0.699128E-07 0.549E-03 0.00 2.6 T 43 -110.2815520 -0.349486E-05 0.128E-03 0.00 11.0 T 44 -110.2815521 -0.552219E-07 0.115E-03 0.00 12.2 T 45 -110.2815522 -0.144538E-06 0.692E-04 0.00 20.4 T 46 -110.2815523 -0.351916E-07 0.583E-04 0.00 24.2 T SCC iter. ... 0 min, 1.401 sec gradient ... 0 min, 0.169 sec * total energy : -110.2484509 Eh change 0.6933751E-02 Eh gradient norm : 0.0060653 Eh/α predicted -0.3974580E-03 (-105.73%) displ. norm : 0.4346404 α lambda -0.8824283E-03 maximum displ.: 0.1446108 α in ANC's #32, #33, #13, ... ........................................................................ .............................. CYCLE 167 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.2302669 -0.110230E+03 0.711E-01 0.01 0.0 T 2 -103.2611453 0.696912E+01 0.712E+00 0.11 1.0 T 3 -105.9278115 -0.266667E+01 0.594E+00 0.02 1.0 T 4 -107.5226666 -0.159486E+01 0.445E+00 0.01 1.0 T 5 -107.4695782 0.530884E-01 0.434E+00 0.07 1.0 T 6 -107.8173362 -0.347758E+00 0.443E+00 0.05 1.0 T 7 -106.8291895 0.988147E+00 0.457E+00 0.02 1.0 T 8 -109.4909967 -0.266181E+01 0.242E+00 0.03 1.0 T 9 -109.7408191 -0.249822E+00 0.196E+00 0.01 1.0 T 10 -109.6313777 0.109441E+00 0.213E+00 0.01 1.0 T 11 -110.0058241 -0.374446E+00 0.141E+00 0.01 1.0 T 12 -110.0114043 -0.558019E-02 0.135E+00 0.01 1.0 T 13 -109.4617811 0.549623E+00 0.236E+00 0.01 1.0 T 14 -110.1950235 -0.733242E+00 0.850E-01 0.01 1.0 T 15 -110.2601006 -0.650771E-01 0.439E-01 0.01 1.0 T 16 -110.2438861 0.162145E-01 0.547E-01 0.01 1.0 T 17 -110.2423441 0.154201E-02 0.558E-01 0.01 1.0 T 18 -110.2027978 0.395463E-01 0.737E-01 0.01 1.0 T 19 -110.1933821 0.941572E-02 0.773E-01 0.01 1.0 T 20 -110.1817825 0.115996E-01 0.811E-01 0.01 1.0 T 21 -110.2321274 -0.503450E-01 0.562E-01 0.01 1.0 T 22 -110.2328297 -0.702233E-03 0.549E-01 0.00 1.0 T 23 -110.2416726 -0.884290E-02 0.483E-01 0.00 1.0 T 24 -110.2430002 -0.132762E-02 0.466E-01 0.01 1.0 T 25 -110.2384144 0.458576E-02 0.494E-01 0.01 1.0 T 26 -110.2637149 -0.253005E-01 0.310E-01 0.00 1.0 T 27 -110.2652657 -0.155074E-02 0.283E-01 0.00 1.0 T 28 -110.2723447 -0.707904E-02 0.194E-01 0.00 1.0 T 29 -110.2622795 0.100652E-01 0.312E-01 0.00 1.0 T 30 -110.2734457 -0.111662E-01 0.179E-01 0.00 1.0 T 31 -110.2764290 -0.298338E-02 0.124E-01 0.00 1.0 T 32 -110.2780679 -0.163887E-02 0.613E-02 0.00 1.0 T 33 -110.2783979 -0.330028E-03 0.208E-02 0.00 1.0 T 34 -110.2782702 0.127775E-03 0.375E-02 0.00 1.0 T 35 -110.2774873 0.782874E-03 0.766E-02 0.01 1.0 T 36 -110.2781821 -0.694777E-03 0.402E-02 0.00 1.0 T 37 -110.2782510 -0.689062E-04 0.345E-02 0.00 1.0 T 38 -110.2783611 -0.110097E-03 0.222E-02 0.00 1.0 T 39 -110.2783273 0.337485E-04 0.260E-02 0.00 1.0 T 40 -110.2784148 -0.874702E-04 0.125E-02 0.00 1.1 T 41 -110.2784389 -0.240843E-04 0.371E-03 0.00 3.8 T 42 -110.2784389 0.104923E-07 0.353E-03 0.00 4.0 T 43 -110.2784401 -0.127142E-05 0.213E-03 0.00 6.6 T 44 -110.2784406 -0.437640E-06 0.138E-03 0.00 10.3 T 45 -110.2784399 0.664000E-06 0.242E-03 0.00 5.8 T 46 -110.2784406 -0.677157E-06 0.130E-03 0.00 10.9 T 47 -110.2784408 -0.230557E-06 0.528E-04 0.00 26.8 T 48 -110.2784408 -0.343252E-07 0.210E-04 0.00 67.4 T SCC iter. ... 0 min, 1.516 sec gradient ... 0 min, 0.186 sec * total energy : -110.2450210 Eh change 0.3429910E-02 Eh gradient norm : 0.0059072 Eh/α predicted -0.5245679E-03 (-115.29%) displ. norm : 0.3558189 α lambda -0.7734501E-03 maximum displ.: 0.1114907 α in ANC's #33, #32, #11, ... ........................................................................ .............................. CYCLE 168 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.1688104 -0.110169E+03 0.897E-01 0.01 0.0 T 2 -103.5572246 0.661159E+01 0.623E+00 0.03 1.0 T 3 -106.4794461 -0.292222E+01 0.517E+00 0.02 1.0 T 4 -107.2351512 -0.755705E+00 0.435E+00 0.07 1.0 T 5 -107.9295664 -0.694415E+00 0.398E+00 0.03 1.0 T 6 -109.7963326 -0.186677E+01 0.210E+00 0.01 1.0 T 7 -108.6553542 0.114098E+01 0.411E+00 0.01 1.0 T 8 -106.6105058 0.204485E+01 0.528E+00 0.03 1.0 T 9 -108.1504214 -0.153992E+01 0.355E+00 0.05 1.0 T 10 -108.7976916 -0.647270E+00 0.291E+00 0.03 1.0 T 11 -110.0812386 -0.128355E+01 0.118E+00 0.01 1.0 T 12 -110.0593508 0.218877E-01 0.123E+00 0.00 1.0 T 13 -109.5258779 0.533473E+00 0.211E+00 0.02 1.0 T 14 -110.0861478 -0.560270E+00 0.126E+00 0.01 1.0 T 15 -108.9414946 0.114465E+01 0.279E+00 0.04 1.0 T 16 -110.0512789 -0.110978E+01 0.122E+00 0.02 1.0 T 17 -110.2026963 -0.151417E+00 0.703E-01 0.01 1.0 T 18 -109.9866635 0.216033E+00 0.132E+00 0.02 1.0 T 19 -110.0483849 -0.617214E-01 0.121E+00 0.02 1.0 T 20 -109.8670505 0.181334E+00 0.158E+00 0.02 1.0 T 21 -109.8790768 -0.120263E-01 0.155E+00 0.02 1.0 T 22 -109.8761893 0.288743E-02 0.156E+00 0.02 1.0 T 23 -109.8706500 0.553932E-02 0.155E+00 0.02 1.0 T 24 -109.9396890 -0.690390E-01 0.141E+00 0.02 1.0 T 25 -109.9885298 -0.488408E-01 0.130E+00 0.02 1.0 T 26 -110.1746378 -0.186108E+00 0.800E-01 0.01 1.0 T 27 -110.2698611 -0.952233E-01 0.291E-01 0.00 1.0 T 28 -110.2659689 0.389226E-02 0.318E-01 0.00 1.0 T 29 -110.2431262 0.228426E-01 0.478E-01 0.01 1.0 T 30 -110.2518181 -0.869190E-02 0.420E-01 0.01 1.0 T 31 -110.2786897 -0.268716E-01 0.128E-01 0.00 1.0 T 32 -110.2811014 -0.241165E-02 0.408E-02 0.00 1.0 T 33 -110.2811059 -0.454240E-05 0.426E-02 0.00 1.0 T 34 -110.2776220 0.348394E-02 0.150E-01 0.00 1.0 T 35 -110.2797159 -0.209391E-02 0.970E-02 0.00 1.0 T 36 -110.2811554 -0.143953E-02 0.269E-02 0.00 1.0 T 37 -110.2811050 0.504526E-04 0.299E-02 0.00 1.0 T 38 -110.2811927 -0.876886E-04 0.189E-02 0.00 1.0 T 39 -110.2811363 0.563657E-04 0.259E-02 0.00 1.0 T 40 -110.2810680 0.683231E-04 0.329E-02 0.00 1.0 T 41 -110.2811279 -0.599135E-04 0.266E-02 0.00 1.0 T 42 -110.2810964 0.314948E-04 0.299E-02 0.00 1.0 T 43 -110.2812143 -0.117917E-03 0.143E-02 0.00 1.0 T 44 -110.2812373 -0.230116E-04 0.695E-03 0.00 2.0 T 45 -110.2812291 0.825044E-05 0.930E-03 0.00 1.5 T 46 -110.2812391 -0.999805E-05 0.489E-03 0.00 2.9 T 47 -110.2812423 -0.319479E-05 0.171E-03 0.00 8.3 T 48 -110.2812419 0.353014E-06 0.195E-03 0.00 7.2 T 49 -110.2812419 0.103733E-07 0.189E-03 0.00 7.5 T 50 -110.2812424 -0.514406E-06 0.611E-04 0.00 23.1 T 51 -110.2812424 -0.363022E-08 0.592E-04 0.00 23.9 T SCC iter. ... 0 min, 1.420 sec gradient ... 0 min, 0.208 sec * total energy : -110.2472764 Eh change -0.2255382E-02 Eh gradient norm : 0.0055066 Eh/α predicted -0.4356915E-03 ( -80.68%) displ. norm : 0.1710630 α lambda -0.3439521E-03 maximum displ.: 0.0565989 α in ANC's #11, #13, #33, ... ........................................................................ .............................. CYCLE 169 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.2453734 -0.110245E+03 0.544E-01 0.01 0.0 T 2 -102.9900945 0.725528E+01 0.713E+00 0.03 1.0 T 3 -107.4054739 -0.441538E+01 0.436E+00 0.04 1.0 T 4 -109.1495049 -0.174403E+01 0.304E+00 0.02 1.0 T 5 -106.9885471 0.216096E+01 0.496E+00 0.04 1.0 T 6 -108.4556086 -0.146706E+01 0.322E+00 0.02 1.0 T 7 -109.0317903 -0.576182E+00 0.265E+00 0.02 1.0 T 8 -109.0873680 -0.555777E-01 0.269E+00 0.02 1.0 T 9 -109.4069980 -0.319630E+00 0.213E+00 0.01 1.0 T 10 -109.7669206 -0.359923E+00 0.184E+00 0.01 1.0 T 11 -110.1927828 -0.425862E+00 0.803E-01 0.00 1.0 T 12 -110.2520977 -0.593148E-01 0.519E-01 0.00 1.0 T 13 -110.1822048 0.698928E-01 0.847E-01 0.01 1.0 T 14 -110.1465000 0.357048E-01 0.989E-01 0.01 1.0 T 15 -110.1798056 -0.333056E-01 0.887E-01 0.01 1.0 T 16 -110.0856025 0.942031E-01 0.111E+00 0.02 1.0 T 17 -110.2511275 -0.165525E+00 0.462E-01 0.00 1.0 T 18 -110.2715704 -0.204429E-01 0.305E-01 0.00 1.0 T 19 -110.2489256 0.226448E-01 0.474E-01 0.00 1.0 T 20 -110.2212622 0.276634E-01 0.624E-01 0.01 1.0 T 21 -110.2421527 -0.208905E-01 0.532E-01 0.01 1.0 T 22 -110.2498475 -0.769479E-02 0.483E-01 0.00 1.0 T 23 -110.2729329 -0.230854E-01 0.277E-01 0.00 1.0 T 24 -110.2658946 0.703836E-02 0.330E-01 0.00 1.0 T 25 -110.2580766 0.781799E-02 0.393E-01 0.01 1.0 T 26 -110.2554442 0.263240E-02 0.409E-01 0.01 1.0 T 27 -110.2803358 -0.248916E-01 0.139E-01 0.00 1.0 T 28 -110.2829273 -0.259154E-02 0.552E-02 0.00 1.0 T 29 -110.2831437 -0.216404E-03 0.360E-02 0.00 1.0 T 30 -110.2832405 -0.967808E-04 0.202E-02 0.00 1.0 T 31 -110.2832739 -0.333882E-04 0.144E-02 0.00 1.0 T 32 -110.2832247 0.491440E-04 0.231E-02 0.00 1.0 T 33 -110.2831824 0.423373E-04 0.276E-02 0.00 1.0 T 34 -110.2832795 -0.971169E-04 0.123E-02 0.00 1.1 T 35 -110.2832600 0.194723E-04 0.165E-02 0.00 1.0 T 36 -110.2832979 -0.378703E-04 0.588E-03 0.00 2.4 T 37 -110.2833023 -0.442359E-05 0.260E-03 0.00 5.4 T 38 -110.2832929 0.948683E-05 0.797E-03 0.00 1.8 T 39 -110.2832993 -0.646693E-05 0.495E-03 0.00 2.9 T 40 -110.2832993 -0.146642E-07 0.521E-03 0.00 2.7 T 41 -110.2833028 -0.347676E-05 0.184E-03 0.00 7.7 T 42 -110.2833030 -0.215538E-06 0.121E-03 0.00 11.7 T 43 -110.2833031 -0.922906E-07 0.103E-03 0.00 13.7 T 44 -110.2833029 0.214313E-06 0.150E-03 0.00 9.4 T 45 -110.2833032 -0.313833E-06 0.530E-04 0.00 26.7 T 46 -110.2833032 -0.194673E-07 0.385E-04 0.00 36.7 T SCC iter. ... 0 min, 1.611 sec gradient ... 0 min, 0.201 sec * total energy : -110.2491487 Eh change -0.1872329E-02 Eh gradient norm : 0.0051306 Eh/α predicted -0.1770095E-03 ( -90.55%) displ. norm : 0.5111452 α lambda -0.1041878E-02 maximum displ.: 0.1582755 α in ANC's #13, #11, #15, ... ........................................................................ .............................. CYCLE 170 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.0633639 -0.110063E+03 0.145E+00 0.02 0.0 T 2 -99.3639667 0.106994E+02 0.883E+00 0.17 1.0 T 3 -106.7433626 -0.737940E+01 0.578E+00 0.02 1.0 T 4 -107.3103852 -0.567023E+00 0.414E+00 0.07 1.0 T 5 -105.0229732 0.228741E+01 0.684E+00 0.03 1.0 T 6 -105.9199324 -0.896959E+00 0.620E+00 0.04 1.0 T 7 -107.3130737 -0.139314E+01 0.467E+00 0.01 1.0 T 8 -108.7828345 -0.146976E+01 0.315E+00 0.03 1.0 T 9 -108.1422895 0.640545E+00 0.344E+00 0.02 1.0 T 10 -110.2075691 -0.206528E+01 0.890E-01 0.00 1.0 T 11 -110.2117451 -0.417601E-02 0.928E-01 0.01 1.0 T 12 -110.2507925 -0.390474E-01 0.592E-01 0.01 1.0 T 13 -110.0284972 0.222295E+00 0.127E+00 0.00 1.0 T 14 -109.9569346 0.715626E-01 0.140E+00 0.01 1.0 T 15 -110.0687866 -0.111852E+00 0.122E+00 0.01 1.0 T 16 -109.9798294 0.889572E-01 0.134E+00 0.02 1.0 T 17 -110.1895340 -0.209705E+00 0.807E-01 0.01 1.0 T 18 -110.2557718 -0.662378E-01 0.565E-01 0.01 1.0 T 19 -110.2587384 -0.296659E-02 0.550E-01 0.01 1.0 T 20 -110.2587353 0.308961E-05 0.550E-01 0.01 1.0 T 21 -110.2585295 0.205827E-03 0.560E-01 0.01 1.0 T 22 -110.2545188 0.401065E-02 0.607E-01 0.01 1.0 T 23 -110.2589610 -0.444214E-02 0.504E-01 0.01 1.0 T 24 -110.2415748 0.173861E-01 0.541E-01 0.01 1.0 T 25 -110.2631428 -0.215680E-01 0.394E-01 0.01 1.0 T 26 -110.2679966 -0.485378E-02 0.344E-01 0.00 1.0 T 27 -110.2757347 -0.773804E-02 0.270E-01 0.00 1.0 T 28 -110.2865027 -0.107681E-01 0.120E-01 0.01 1.0 T 29 -110.2851041 0.139864E-02 0.159E-01 0.01 1.0 T 30 -110.2878101 -0.270601E-02 0.766E-02 0.01 1.0 T 31 -110.2879576 -0.147443E-03 0.635E-02 0.01 1.0 T 32 -110.2884156 -0.458075E-03 0.188E-02 0.01 1.0 T 33 -110.2882932 0.122425E-03 0.387E-02 0.01 1.0 T 34 -110.2883233 -0.300915E-04 0.320E-02 0.01 1.0 T 35 -110.2884512 -0.127885E-03 0.713E-03 0.01 2.0 T 36 -110.2884246 0.265829E-04 0.156E-02 0.01 1.0 T 37 -110.2884480 -0.233898E-04 0.834E-03 0.01 1.7 T 38 -110.2884531 -0.507019E-05 0.664E-03 0.01 2.1 T 39 -110.2884553 -0.224964E-05 0.421E-03 0.01 3.4 T 40 -110.2884557 -0.336185E-06 0.425E-03 0.01 3.3 T 41 -110.2884558 -0.131415E-06 0.372E-03 0.01 3.8 T 42 -110.2884565 -0.732700E-06 0.251E-03 0.01 5.6 T 43 -110.2884568 -0.305755E-06 0.205E-03 0.01 6.9 T 44 -110.2884572 -0.376523E-06 0.138E-03 0.01 10.3 T 45 -110.2884573 -0.880111E-07 0.955E-04 0.01 14.8 T 46 -110.2884574 -0.770799E-07 0.403E-04 0.01 35.1 T SCC iter. ... 0 min, 1.416 sec gradient ... 0 min, 0.155 sec * total energy : -110.2539801 Eh change -0.4831374E-02 Eh gradient norm : 0.0063275 Eh/α predicted -0.6570396E-03 ( -86.40%) displ. norm : 0.7060676 α lambda -0.1290898E-02 maximum displ.: 0.2223894 α in ANC's #11, #13, #15, ... ........................................................................ .............................. CYCLE 171 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.0234050 -0.110023E+03 0.161E+00 0.02 0.0 T 2 -98.5374728 0.114859E+02 0.906E+00 0.17 1.0 T 3 -102.8503319 -0.431286E+01 0.822E+00 0.05 1.0 T 4 -106.2707325 -0.342040E+01 0.513E+00 0.09 1.0 T 5 -107.2541953 -0.983463E+00 0.523E+00 0.04 1.0 T 6 -107.5655901 -0.311395E+00 0.450E+00 0.01 1.0 T 7 -108.2997125 -0.734122E+00 0.362E+00 0.04 1.0 T 8 -108.9672621 -0.667550E+00 0.347E+00 0.01 1.0 T 9 -109.1991975 -0.231935E+00 0.255E+00 0.04 1.0 T 10 -109.5126248 -0.313427E+00 0.223E+00 0.01 1.0 T 11 -109.6727175 -0.160093E+00 0.188E+00 0.02 1.0 T 12 -110.2249933 -0.552276E+00 0.770E-01 0.01 1.0 T 13 -110.0258518 0.199141E+00 0.135E+00 0.01 1.0 T 14 -110.2160805 -0.190229E+00 0.813E-01 0.01 1.0 T 15 -109.8758956 0.340185E+00 0.163E+00 0.02 1.0 T 16 -110.2355580 -0.359662E+00 0.750E-01 0.01 1.0 T 17 -110.1200590 0.115499E+00 0.114E+00 0.01 1.0 T 18 -110.2796887 -0.159630E+00 0.428E-01 0.01 1.0 T 19 -110.2892431 -0.955443E-02 0.333E-01 0.01 1.0 T 20 -110.2860760 0.316715E-02 0.432E-01 0.01 1.0 T 21 -110.2628520 0.232239E-01 0.601E-01 0.01 1.0 T 22 -110.2644110 -0.155898E-02 0.604E-01 0.01 1.0 T 23 -110.2810485 -0.166375E-01 0.446E-01 0.01 1.0 T 24 -110.2801399 0.908534E-03 0.382E-01 0.01 1.0 T 25 -110.2966604 -0.165204E-01 0.235E-01 0.01 1.0 T 26 -110.2752934 0.213670E-01 0.462E-01 0.01 1.0 T 27 -110.2709826 0.431083E-02 0.466E-01 0.01 1.0 T 28 -110.2933051 -0.223225E-01 0.236E-01 0.01 1.0 T 29 -110.3008268 -0.752168E-02 0.755E-02 0.01 1.0 T 30 -110.3009744 -0.147575E-03 0.744E-02 0.01 1.0 T 31 -110.3006875 0.286917E-03 0.909E-02 0.01 1.0 T 32 -110.3009338 -0.246354E-03 0.685E-02 0.01 1.0 T 33 -110.3014433 -0.509495E-03 0.449E-02 0.01 1.0 T 34 -110.3017010 -0.257741E-03 0.103E-02 0.01 1.4 T 35 -110.3015674 0.133601E-03 0.314E-02 0.01 1.0 T 36 -110.3016564 -0.890065E-04 0.224E-02 0.01 1.0 T 37 -110.3014489 0.207552E-03 0.420E-02 0.01 1.0 T 38 -110.3016938 -0.244930E-03 0.125E-02 0.01 1.1 T 39 -110.3016940 -0.133667E-06 0.119E-02 0.01 1.2 T 40 -110.3016871 0.686202E-05 0.126E-02 0.01 1.1 T 41 -110.3017093 -0.221728E-04 0.338E-03 0.01 4.2 T 42 -110.3016848 0.244980E-04 0.132E-02 0.01 1.1 T 43 -110.3017060 -0.212210E-04 0.548E-03 0.01 2.6 T 44 -110.3017108 -0.476364E-05 0.122E-03 0.01 11.6 T 45 -110.3017105 0.234338E-06 0.166E-03 0.01 8.5 T 46 -110.3017109 -0.371411E-06 0.639E-04 0.01 22.1 T 47 -110.3017106 0.291917E-06 0.155E-03 0.01 9.1 T 48 -110.3017109 -0.275797E-06 0.656E-04 0.01 21.6 T SCC iter. ... 0 min, 2.101 sec gradient ... 0 min, 0.195 sec * total energy : -110.2668880 Eh change -0.1290795E-01 Eh gradient norm : 0.0091879 Eh/α predicted -0.9672168E-03 ( -92.51%) displ. norm : 0.7214086 α lambda -0.1773295E-02 maximum displ.: 0.2193540 α in ANC's #11, #46, #15, ... ........................................................................ .............................. CYCLE 172 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.1497757 -0.110150E+03 0.132E+00 0.02 0.0 T 2 -99.1692111 0.109806E+02 0.971E+00 0.07 1.0 T 3 -103.5656959 -0.439648E+01 0.722E+00 0.03 1.0 T 4 -106.7588118 -0.319312E+01 0.524E+00 0.00 1.0 T 5 -108.0555453 -0.129673E+01 0.374E+00 0.01 1.0 T 6 -104.6504998 0.340505E+01 0.703E+00 0.05 1.0 T 7 -108.2310074 -0.358051E+01 0.357E+00 0.02 1.0 T 8 -108.6017670 -0.370760E+00 0.398E+00 0.03 1.0 T 9 -108.5542475 0.475195E-01 0.325E+00 0.03 1.0 T 10 -109.2548514 -0.700604E+00 0.287E+00 0.01 1.0 T 11 -109.3573287 -0.102477E+00 0.260E+00 0.01 1.0 T 12 -110.0078693 -0.650541E+00 0.155E+00 0.00 1.0 T 13 -109.3099292 0.697940E+00 0.260E+00 0.01 1.0 T 14 -109.8351565 -0.525227E+00 0.188E+00 0.01 1.0 T 15 -110.1237387 -0.288582E+00 0.122E+00 0.01 1.0 T 16 -109.7072295 0.416509E+00 0.213E+00 0.01 1.0 T 17 -109.7446248 -0.373953E-01 0.201E+00 0.01 1.0 T 18 -109.8748772 -0.130252E+00 0.175E+00 0.01 1.0 T 19 -110.1429783 -0.268101E+00 0.111E+00 0.00 1.0 T 20 -110.0576768 0.853015E-01 0.135E+00 0.00 1.0 T 21 -110.0607242 -0.304746E-02 0.134E+00 0.00 1.0 T 22 -110.0352269 0.254974E-01 0.141E+00 0.00 1.0 T 23 -110.1055095 -0.702826E-01 0.124E+00 0.00 1.0 T 24 -110.0861575 0.193520E-01 0.128E+00 0.00 1.0 T 25 -110.1537302 -0.675727E-01 0.107E+00 0.00 1.0 T 26 -110.0696789 0.840513E-01 0.131E+00 0.01 1.0 T 27 -110.0945647 -0.248858E-01 0.125E+00 0.00 1.0 T 28 -110.3117669 -0.217202E+00 0.296E-01 0.01 1.0 T 29 -110.3204734 -0.870644E-02 0.139E-01 0.01 1.0 T 30 -110.3212879 -0.814550E-03 0.997E-02 0.01 1.0 T 31 -110.3206927 0.595211E-03 0.114E-01 0.01 1.0 T 32 -110.3217353 -0.104255E-02 0.703E-02 0.01 1.0 T 33 -110.3216366 0.986503E-04 0.645E-02 0.01 1.0 T 34 -110.3147690 0.686757E-02 0.220E-01 0.01 1.0 T 35 -110.3151047 -0.335648E-03 0.211E-01 0.01 1.0 T 36 -110.3206229 -0.551817E-02 0.996E-02 0.01 1.0 T 37 -110.3220148 -0.139194E-02 0.290E-02 0.01 1.0 T 38 -110.3220985 -0.836948E-04 0.179E-02 0.01 1.0 T 39 -110.3221099 -0.114377E-04 0.116E-02 0.01 1.2 T 40 -110.3220796 0.303018E-04 0.191E-02 0.01 1.0 T 41 -110.3220899 -0.103183E-04 0.169E-02 0.01 1.0 T 42 -110.3221056 -0.156607E-04 0.129E-02 0.01 1.1 T 43 -110.3221264 -0.208168E-04 0.583E-03 0.01 2.4 T 44 -110.3221236 0.282977E-05 0.677E-03 0.01 2.1 T 45 -110.3221246 -0.102807E-05 0.640E-03 0.01 2.2 T 46 -110.3221291 -0.446463E-05 0.202E-03 0.01 7.0 T 47 -110.3221269 0.222330E-05 0.425E-03 0.01 3.3 T 48 -110.3221275 -0.615110E-06 0.362E-03 0.01 3.9 T 49 -110.3221279 -0.407322E-06 0.332E-03 0.01 4.3 T 50 -110.3221288 -0.899373E-06 0.221E-03 0.01 6.4 T 51 -110.3221289 -0.127074E-06 0.197E-03 0.01 7.2 T 52 -110.3221294 -0.535194E-06 0.609E-04 0.01 23.2 T 53 -110.3221295 -0.237026E-07 0.414E-04 0.01 34.2 T SCC iter. ... 0 min, 1.335 sec gradient ... 0 min, 0.156 sec * total energy : -110.2870383 Eh change -0.2015033E-01 Eh gradient norm : 0.0099867 Eh/α predicted -0.1348072E-02 ( -93.31%) displ. norm : 0.4393216 α lambda -0.1394248E-02 maximum displ.: 0.1143264 α in ANC's #13, #32, #31, ... ........................................................................ .............................. CYCLE 173 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.2832609 -0.110283E+03 0.716E-01 0.01 0.0 T 2 -99.8409261 0.104423E+02 0.998E+00 0.12 1.0 T 3 -107.2493852 -0.740846E+01 0.434E+00 0.03 1.0 T 4 -106.1654923 0.108389E+01 0.622E+00 0.03 1.0 T 5 -108.7754109 -0.260992E+01 0.386E+00 0.01 1.0 T 6 -105.4358371 0.333957E+01 0.631E+00 0.08 1.0 T 7 -109.5931986 -0.415736E+01 0.283E+00 0.00 1.0 T 8 -109.5310951 0.621035E-01 0.238E+00 0.03 1.0 T 9 -110.0178244 -0.486729E+00 0.145E+00 0.02 1.0 T 10 -109.9974784 0.203460E-01 0.154E+00 0.01 1.0 T 11 -110.3024256 -0.304947E+00 0.465E-01 0.01 1.0 T 12 -110.0984669 0.203959E+00 0.116E+00 0.02 1.0 T 13 -110.3027864 -0.204319E+00 0.530E-01 0.01 1.0 T 14 -110.3143389 -0.115525E-01 0.382E-01 0.01 1.0 T 15 -110.2767002 0.376387E-01 0.663E-01 0.01 1.0 T 16 -110.2680296 0.867063E-02 0.712E-01 0.01 1.0 T 17 -110.2448285 0.232011E-01 0.845E-01 0.01 1.0 T 18 -110.2460384 -0.120986E-02 0.837E-01 0.01 1.0 T 19 -110.2962667 -0.502283E-01 0.539E-01 0.01 1.0 T 20 -110.3119740 -0.157073E-01 0.368E-01 0.02 1.0 T 21 -110.3115069 0.467136E-03 0.363E-01 0.02 1.0 T 22 -110.3043759 0.713100E-02 0.421E-01 0.01 1.0 T 23 -110.3174774 -0.131015E-01 0.288E-01 0.01 1.0 T 24 -110.3201553 -0.267791E-02 0.253E-01 0.01 1.0 T 25 -110.3224101 -0.225477E-02 0.216E-01 0.01 1.0 T 26 -110.3279138 -0.550372E-02 0.806E-02 0.01 1.0 T 27 -110.3275354 0.378422E-03 0.899E-02 0.01 1.0 T 28 -110.3281249 -0.589529E-03 0.506E-02 0.01 1.0 T 29 -110.3278097 0.315167E-03 0.682E-02 0.01 1.0 T 30 -110.3280618 -0.252030E-03 0.502E-02 0.01 1.0 T 31 -110.3283921 -0.330297E-03 0.212E-02 0.01 1.0 T 32 -110.3283607 0.313652E-04 0.275E-02 0.01 1.0 T 33 -110.3284038 -0.431436E-04 0.188E-02 0.01 1.0 T 34 -110.3284294 -0.255965E-04 0.102E-02 0.01 1.4 T 35 -110.3284177 0.117051E-04 0.122E-02 0.01 1.2 T 36 -110.3284268 -0.910695E-05 0.919E-03 0.01 1.5 T 37 -110.3284376 -0.107964E-04 0.377E-03 0.01 3.8 T 38 -110.3284380 -0.366060E-06 0.352E-03 0.01 4.0 T 39 -110.3284383 -0.270895E-06 0.294E-03 0.01 4.8 T 40 -110.3284390 -0.708222E-06 0.166E-03 0.01 8.5 T 41 -110.3284392 -0.192173E-06 0.128E-03 0.01 11.0 T 42 -110.3284393 -0.113969E-06 0.808E-04 0.01 17.5 T 43 -110.3284393 -0.438162E-07 0.401E-04 0.01 35.3 T SCC iter. ... 0 min, 1.188 sec gradient ... 0 min, 0.209 sec * total energy : -110.2932377 Eh change -0.6199343E-02 Eh gradient norm : 0.0088213 Eh/α predicted -0.8316713E-03 ( -86.58%) displ. norm : 0.4830366 α lambda -0.1974898E-02 maximum displ.: 0.1513262 α in ANC's #32, #31, #37, ... ........................................................................ .............................. CYCLE 174 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.1574408 -0.110157E+03 0.134E+00 0.01 0.0 T 2 -99.7115735 0.104459E+02 0.971E+00 0.06 1.0 T 3 -102.2761695 -0.256460E+01 0.852E+00 0.08 1.0 T 4 -106.3918714 -0.411570E+01 0.536E+00 0.11 1.0 T 5 -106.1049065 0.286965E+00 0.579E+00 0.03 1.0 T 6 -105.8404572 0.264449E+00 0.617E+00 0.02 1.0 T 7 -107.9235104 -0.208305E+01 0.420E+00 0.05 1.0 T 8 -108.5841071 -0.660597E+00 0.323E+00 0.05 1.0 T 9 -108.8235948 -0.239488E+00 0.305E+00 0.00 1.0 T 10 -109.9701600 -0.114657E+01 0.156E+00 0.02 1.0 T 11 -109.9180200 0.521400E-01 0.163E+00 0.01 1.0 T 12 -110.2951399 -0.377120E+00 0.702E-01 0.02 1.0 T 13 -110.1384245 0.156715E+00 0.114E+00 0.01 1.0 T 14 -110.1842991 -0.458746E-01 0.103E+00 0.00 1.0 T 15 -110.1798067 0.449238E-02 0.103E+00 0.01 1.0 T 16 -110.1704249 0.938179E-02 0.105E+00 0.01 1.0 T 17 -110.2890700 -0.118645E+00 0.598E-01 0.01 1.0 T 18 -110.1874725 0.101598E+00 0.120E+00 0.01 1.0 T 19 -110.1021542 0.853183E-01 0.150E+00 0.01 1.0 T 20 -110.1018639 0.290238E-03 0.148E+00 0.01 1.0 T 21 -110.1384853 -0.366214E-01 0.139E+00 0.01 1.0 T 22 -110.1174719 0.210134E-01 0.148E+00 0.01 1.0 T 23 -110.1171754 0.296509E-03 0.149E+00 0.01 1.0 T 24 -110.1523693 -0.351939E-01 0.136E+00 0.01 1.0 T 25 -110.1803987 -0.280294E-01 0.120E+00 0.01 1.0 T 26 -110.1901785 -0.977983E-02 0.108E+00 0.01 1.0 T 27 -110.2055363 -0.153578E-01 0.101E+00 0.01 1.0 T 28 -110.2275760 -0.220397E-01 0.927E-01 0.01 1.0 T 29 -110.2919120 -0.643360E-01 0.607E-01 0.01 1.0 T 30 -110.3087927 -0.168807E-01 0.446E-01 0.01 1.0 T 31 -110.3206854 -0.118927E-01 0.326E-01 0.01 1.0 T 32 -110.3272741 -0.658876E-02 0.213E-01 0.01 1.0 T 33 -110.3292834 -0.200922E-02 0.150E-01 0.01 1.0 T 34 -110.3313025 -0.201909E-02 0.839E-02 0.01 1.0 T 35 -110.3319395 -0.637031E-03 0.726E-02 0.01 1.0 T 36 -110.3320264 -0.869451E-04 0.632E-02 0.01 1.0 T 37 -110.3323276 -0.301122E-03 0.295E-02 0.01 1.0 T 38 -110.3324006 -0.730831E-04 0.167E-02 0.01 1.0 T 39 -110.3323686 0.319935E-04 0.214E-02 0.01 1.0 T 40 -110.3324156 -0.469477E-04 0.881E-03 0.01 1.6 T 41 -110.3324201 -0.454287E-05 0.730E-03 0.01 1.9 T 42 -110.3324199 0.260948E-06 0.766E-03 0.01 1.8 T 43 -110.3324256 -0.576196E-05 0.224E-03 0.01 6.3 T 44 -110.3324233 0.231385E-05 0.477E-03 0.01 3.0 T 45 -110.3324252 -0.191117E-05 0.280E-03 0.01 5.0 T 46 -110.3324255 -0.272214E-06 0.248E-03 0.01 5.7 T 47 -110.3324261 -0.614409E-06 0.557E-04 0.01 25.4 T 48 -110.3324258 0.286734E-06 0.155E-03 0.01 9.1 T 49 -110.3324260 -0.151940E-06 0.105E-03 0.01 13.4 T 50 -110.3324261 -0.160152E-06 0.238E-04 0.01 59.4 T SCC iter. ... 0 min, 1.681 sec gradient ... 0 min, 0.220 sec * total energy : -110.2974438 Eh change -0.4206116E-02 Eh gradient norm : 0.0065841 Eh/α predicted -0.1217848E-02 ( -71.05%) displ. norm : 0.4878344 α lambda -0.7846848E-03 maximum displ.: 0.1612162 α in ANC's #19, #13, #32, ... ........................................................................ .............................. CYCLE 175 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.0501022 -0.110050E+03 0.147E+00 0.01 0.0 T 2 -101.8702822 0.817982E+01 0.886E+00 0.04 1.0 T 3 -105.3293445 -0.345906E+01 0.607E+00 0.04 1.0 T 4 -106.5971985 -0.126785E+01 0.591E+00 0.06 1.0 T 5 -105.0945911 0.150261E+01 0.594E+00 0.13 1.0 T 6 -107.1377018 -0.204311E+01 0.503E+00 0.03 1.0 T 7 -107.1400272 -0.232544E-02 0.444E+00 0.03 1.0 T 8 -109.2965443 -0.215652E+01 0.259E+00 0.02 1.0 T 9 -105.3919320 0.390461E+01 0.653E+00 0.05 1.0 T 10 -107.5415306 -0.214960E+01 0.452E+00 0.03 1.0 T 11 -110.2429226 -0.270139E+01 0.886E-01 0.02 1.0 T 12 -110.0814038 0.161519E+00 0.128E+00 0.01 1.0 T 13 -108.7358005 0.134560E+01 0.303E+00 0.04 1.0 T 14 -109.0932059 -0.357405E+00 0.270E+00 0.03 1.0 T 15 -109.2381823 -0.144976E+00 0.253E+00 0.03 1.0 T 16 -109.9616388 -0.723456E+00 0.168E+00 0.02 1.0 T 17 -110.0342938 -0.726550E-01 0.150E+00 0.01 1.0 T 18 -110.2103749 -0.176081E+00 0.987E-01 0.02 1.0 T 19 -110.0706151 0.139760E+00 0.133E+00 0.00 1.0 T 20 -110.1704471 -0.998320E-01 0.107E+00 0.01 1.0 T 21 -110.3098178 -0.139371E+00 0.512E-01 0.02 1.0 T 22 -110.2202372 0.895806E-01 0.859E-01 0.00 1.0 T 23 -110.0735725 0.146665E+00 0.124E+00 0.01 1.0 T 24 -110.1953603 -0.121788E+00 0.936E-01 0.00 1.0 T 25 -110.3135578 -0.118198E+00 0.462E-01 0.02 1.0 T 26 -110.3142150 -0.657172E-03 0.454E-01 0.02 1.0 T 27 -110.3189007 -0.468567E-02 0.402E-01 0.02 1.0 T 28 -110.3264950 -0.759429E-02 0.301E-01 0.02 1.0 T 29 -110.2773900 0.491050E-01 0.586E-01 0.01 1.0 T 30 -110.1350295 0.142360E+00 0.108E+00 0.01 1.0 T 31 -110.2867649 -0.151735E+00 0.533E-01 0.01 1.0 T 32 -110.3095234 -0.227585E-01 0.389E-01 0.01 1.0 T 33 -110.2964523 0.130711E-01 0.477E-01 0.01 1.0 T 34 -110.3041722 -0.771990E-02 0.423E-01 0.01 1.0 T 35 -110.3328184 -0.286461E-01 0.960E-02 0.01 1.0 T 36 -110.3333013 -0.482926E-03 0.619E-02 0.01 1.0 T 37 -110.3334320 -0.130699E-03 0.483E-02 0.01 1.0 T 38 -110.3309480 0.248396E-02 0.128E-01 0.01 1.0 T 39 -110.3329852 -0.203722E-02 0.603E-02 0.01 1.0 T 40 -110.3330909 -0.105620E-03 0.539E-02 0.01 1.0 T 41 -110.3320644 0.102648E-02 0.956E-02 0.01 1.0 T 42 -110.3329978 -0.933398E-03 0.585E-02 0.01 1.0 T 43 -110.3334207 -0.422916E-03 0.289E-02 0.01 1.0 T 44 -110.3335426 -0.121876E-03 0.952E-03 0.01 1.5 T 45 -110.3335402 0.234152E-05 0.101E-02 0.01 1.4 T 46 -110.3335291 0.111286E-04 0.130E-02 0.01 1.1 T 47 -110.3335416 -0.125386E-04 0.945E-03 0.01 1.5 T 48 -110.3335480 -0.639083E-05 0.701E-03 0.01 2.0 T 49 -110.3335467 0.136940E-05 0.756E-03 0.01 1.9 T 50 -110.3335558 -0.913494E-05 0.133E-03 0.01 10.6 T 51 -110.3335560 -0.174092E-06 0.385E-04 0.01 36.7 T 52 -110.3335559 0.600277E-07 0.738E-04 0.01 19.2 T SCC iter. ... 0 min, 1.901 sec gradient ... 0 min, 0.155 sec * total energy : -110.2982359 Eh change -0.7921294E-03 Eh gradient norm : 0.0066522 Eh/α predicted -0.4857149E-03 ( -38.68%) displ. norm : 0.3310250 α lambda -0.7603371E-03 maximum displ.: 0.1162073 α in ANC's #11, #6, #37, ... ........................................................................ .............................. CYCLE 176 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.0236786 -0.110024E+03 0.149E+00 0.01 0.0 T 2 -94.3517459 0.156719E+02 0.985E+00 0.04 1.0 T 3 -106.1728224 -0.118211E+02 0.584E+00 0.06 1.0 T 4 -105.5818546 0.590968E+00 0.647E+00 0.10 1.0 T 5 -106.4663845 -0.884530E+00 0.516E+00 0.06 1.0 T 6 -108.4744767 -0.200809E+01 0.330E+00 0.01 1.0 T 7 -107.0680593 0.140642E+01 0.509E+00 0.04 1.0 T 8 -107.7130024 -0.644943E+00 0.387E+00 0.09 1.0 T 9 -109.0543481 -0.134135E+01 0.270E+00 0.05 1.0 T 10 -109.0455172 0.883092E-02 0.302E+00 0.00 1.0 T 11 -109.3794462 -0.333929E+00 0.243E+00 0.01 1.0 T 12 -108.9916954 0.387751E+00 0.313E+00 0.01 1.0 T 13 -107.2356249 0.175607E+01 0.500E+00 0.06 1.0 T 14 -106.9548116 0.280813E+00 0.527E+00 0.06 1.0 T 15 -107.9242448 -0.969433E+00 0.438E+00 0.04 1.0 T 16 -107.6556678 0.268577E+00 0.458E+00 0.05 1.0 T 17 -108.7039800 -0.104831E+01 0.347E+00 0.02 1.0 T 18 -110.0688374 -0.136486E+01 0.131E+00 0.01 1.0 T 19 -108.9846706 0.108417E+01 0.279E+00 0.03 1.0 T 20 -109.0453490 -0.606784E-01 0.271E+00 0.03 1.0 T 21 -109.9733382 -0.927989E+00 0.147E+00 0.01 1.0 T 22 -109.8507737 0.122564E+00 0.167E+00 0.02 1.0 T 23 -110.2161751 -0.365401E+00 0.882E-01 0.01 1.0 T 24 -110.0219208 0.194254E+00 0.136E+00 0.01 1.0 T 25 -109.8526789 0.169242E+00 0.170E+00 0.02 1.0 T 26 -110.0311553 -0.178476E+00 0.137E+00 0.01 1.0 T 27 -109.8363491 0.194806E+00 0.173E+00 0.02 1.0 T 28 -109.8604847 -0.241356E-01 0.169E+00 0.02 1.0 T 29 -109.6895100 0.170975E+00 0.196E+00 0.02 1.0 T 30 -109.6597650 0.297450E-01 0.200E+00 0.02 1.0 T 31 -109.6574039 0.236111E-02 0.200E+00 0.02 1.0 T 32 -109.5889144 0.684895E-01 0.210E+00 0.02 1.0 T 33 -109.5591858 0.297286E-01 0.215E+00 0.02 1.0 T 34 -109.5331498 0.260360E-01 0.219E+00 0.02 1.0 T 35 -109.5351749 -0.202507E-02 0.218E+00 0.02 1.0 T 36 -109.5450915 -0.991662E-02 0.215E+00 0.02 1.0 T 37 -110.0582087 -0.513117E+00 0.129E+00 0.01 1.0 T 38 -110.2872854 -0.229077E+00 0.585E-01 0.01 1.0 T 39 -110.2952994 -0.801395E-02 0.536E-01 0.01 1.0 T 40 -110.1103160 0.184983E+00 0.118E+00 0.01 1.0 T 41 -110.3261832 -0.215867E+00 0.341E-01 0.01 1.0 T 42 -110.3405140 -0.143308E-01 0.155E-01 0.01 1.0 T 43 -110.2615691 0.789449E-01 0.738E-01 0.01 1.0 T 44 -110.2838367 -0.222677E-01 0.625E-01 0.01 1.0 T 45 -110.3040255 -0.201888E-01 0.504E-01 0.02 1.0 T 46 -110.3413961 -0.373705E-01 0.115E-01 0.01 1.0 T 47 -110.3433281 -0.193207E-02 0.324E-02 0.02 1.0 T 48 -110.3432964 0.317197E-04 0.355E-02 0.02 1.0 T 49 -110.3429421 0.354288E-03 0.587E-02 0.02 1.0 T 50 -110.3434356 -0.493485E-03 0.169E-02 0.02 1.0 T 51 -110.3434416 -0.600274E-05 0.689E-03 0.02 2.1 T 52 -110.3432946 0.147009E-03 0.313E-02 0.02 1.0 T 53 -110.3434128 -0.118158E-03 0.168E-02 0.02 1.0 T 54 -110.3434155 -0.275982E-05 0.153E-02 0.02 1.0 T 55 -110.3434048 0.107325E-04 0.168E-02 0.02 1.0 T 56 -110.3434435 -0.386964E-04 0.583E-03 0.02 2.4 T 57 -110.3434357 0.776585E-05 0.764E-03 0.02 1.9 T 58 -110.3434398 -0.410593E-05 0.578E-03 0.02 2.4 T 59 -110.3434442 -0.432745E-05 0.209E-03 0.02 6.8 T 60 -110.3434442 -0.358236E-07 0.202E-03 0.02 7.0 T 61 -110.3434433 0.873987E-06 0.306E-03 0.02 4.6 T 62 -110.3434431 0.239145E-06 0.329E-03 0.02 4.3 T 63 -110.3434447 -0.166612E-05 0.778E-04 0.02 18.2 T 64 -110.3434448 -0.771815E-07 0.375E-04 0.02 37.7 T 65 -110.3434448 0.308556E-07 0.577E-04 0.02 24.5 T SCC iter. ... 0 min, 1.680 sec gradient ... 0 min, 0.158 sec * total energy : -110.3082941 Eh change -0.1005817E-01 Eh gradient norm : 0.0060328 Eh/α predicted -0.4218270E-03 ( -95.81%) displ. norm : 0.5855187 α lambda -0.1017881E-02 maximum displ.: 0.2175689 α in ANC's #11, #13, #6, ... ........................................................................ .............................. CYCLE 177 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.9339518 -0.109934E+03 0.168E+00 0.00 0.0 T 2 -82.4816041 0.274523E+02 0.108E+01 0.01 1.0 T 3 -103.1132710 -0.206317E+02 0.775E+00 0.05 1.0 T 4 -104.9111505 -0.179788E+01 0.606E+00 0.12 1.0 T 5 -105.9447168 -0.103357E+01 0.507E+00 0.03 1.0 T 6 -105.7652110 0.179506E+00 0.609E+00 0.07 1.0 T 7 -108.2173875 -0.245218E+01 0.376E+00 0.02 1.0 T 8 -107.8470314 0.370356E+00 0.452E+00 0.05 1.0 T 9 -108.3596945 -0.512663E+00 0.354E+00 0.01 1.0 T 10 -109.9561209 -0.159643E+01 0.185E+00 0.01 1.0 T 11 -110.0889499 -0.132829E+00 0.146E+00 0.01 1.0 T 12 -110.0910792 -0.212926E-02 0.153E+00 0.01 1.0 T 13 -108.3959456 0.169513E+01 0.347E+00 0.02 1.0 T 14 -108.4178781 -0.219325E-01 0.336E+00 0.04 1.0 T 15 -108.4640473 -0.461692E-01 0.334E+00 0.03 1.0 T 16 -108.4739024 -0.985512E-02 0.333E+00 0.03 1.0 T 17 -108.4751657 -0.126328E-02 0.332E+00 0.03 1.0 T 18 -109.3482694 -0.873104E+00 0.247E+00 0.03 1.0 T 19 -107.8693908 0.147888E+01 0.440E+00 0.04 1.0 T 20 -109.8109722 -0.194158E+01 0.182E+00 0.02 1.0 T 21 -106.5190064 0.329197E+01 0.567E+00 0.05 1.0 T 22 -106.6111613 -0.921549E-01 0.556E+00 0.06 1.0 T 23 -107.1445212 -0.533360E+00 0.507E+00 0.05 1.0 T 24 -106.2366702 0.907851E+00 0.591E+00 0.06 1.0 T 25 -106.2001209 0.365493E-01 0.593E+00 0.06 1.0 T 26 -106.2019474 -0.182650E-02 0.593E+00 0.06 1.0 T 27 -106.2066534 -0.470599E-02 0.594E+00 0.06 1.0 T 28 -106.1898491 0.168043E-01 0.593E+00 0.06 1.0 T 29 -106.1801722 0.967688E-02 0.595E+00 0.06 1.0 T 30 -106.1734588 0.671341E-02 0.596E+00 0.06 1.0 T 31 -106.1726330 0.825801E-03 0.596E+00 0.06 1.0 T 32 -106.2002212 -0.275882E-01 0.595E+00 0.06 1.0 T 33 -106.2152573 -0.150361E-01 0.595E+00 0.05 1.0 T 34 -106.2327090 -0.174516E-01 0.593E+00 0.05 1.0 T 35 -106.2342736 -0.156467E-02 0.593E+00 0.05 1.0 T 36 -106.2365644 -0.229078E-02 0.592E+00 0.05 1.0 T 37 -106.2423155 -0.575109E-02 0.589E+00 0.05 1.0 T 38 -106.2600030 -0.176875E-01 0.584E+00 0.05 1.0 T 39 -110.3165046 -0.405650E+01 0.269E+00 0.03 1.0 T 40 -108.4750486 0.184146E+01 0.334E+00 0.04 1.0 T 41 -108.5655968 -0.905482E-01 0.314E+00 0.03 1.0 T 42 -106.1843741 0.238122E+01 0.589E+00 0.05 1.0 T 43 -108.5451484 -0.236077E+01 0.320E+00 0.03 1.0 T 44 -106.3127882 0.223236E+01 0.575E+00 0.05 1.0 T 45 -108.5429765 -0.223019E+01 0.319E+00 0.03 1.0 T 46 -108.5624850 -0.195084E-01 0.316E+00 0.02 1.0 T 47 -106.6992024 0.186328E+01 0.541E+00 0.05 1.0 T 48 -108.5182321 -0.181903E+01 0.324E+00 0.03 1.0 T 49 -108.5621281 -0.438960E-01 0.315E+00 0.03 1.0 T 50 -108.5693891 -0.726104E-02 0.314E+00 0.02 1.0 T 51 -108.6497551 -0.803660E-01 0.303E+00 0.02 1.0 T 52 -108.6688006 -0.190455E-01 0.302E+00 0.02 1.0 T 53 -108.6850418 -0.162412E-01 0.300E+00 0.02 1.0 T 54 -109.8323612 -0.114732E+01 0.193E+00 0.00 1.0 T 55 -110.0706105 -0.238249E+00 0.209E+00 0.01 1.0 T 56 -108.5710792 0.149953E+01 0.314E+00 0.02 1.0 T 57 -108.6076498 -0.365707E-01 0.309E+00 0.02 1.0 T 58 -108.7940570 -0.186407E+00 0.291E+00 0.02 1.0 T 59 -108.9683989 -0.174342E+00 0.275E+00 0.02 1.0 T 60 -109.2636267 -0.295228E+00 0.246E+00 0.02 1.0 T 61 -109.6169205 -0.353294E+00 0.211E+00 0.01 1.0 T 62 -109.2315752 0.385345E+00 0.250E+00 0.02 1.0 T 63 -108.8817363 0.349839E+00 0.283E+00 0.02 1.0 T 64 -109.3033013 -0.421565E+00 0.242E+00 0.02 1.0 T 65 -109.9265380 -0.623237E+00 0.177E+00 0.00 1.0 T 66 -109.9375290 -0.109910E-01 0.177E+00 0.00 1.0 T 67 -109.6061771 0.331352E+00 0.211E+00 0.02 1.0 T 68 -109.1861899 0.419987E+00 0.254E+00 0.02 1.0 T 69 -110.1352681 -0.949078E+00 0.153E+00 0.01 1.0 T 70 -110.0623855 0.728826E-01 0.160E+00 0.01 1.0 T 71 -109.2795439 0.782842E+00 0.244E+00 0.02 1.0 T 72 -110.0034572 -0.723913E+00 0.165E+00 0.00 1.0 T 73 -110.1675417 -0.164084E+00 0.145E+00 0.01 1.0 T 74 -109.2311439 0.936398E+00 0.249E+00 0.02 1.0 T 75 -110.1058671 -0.874723E+00 0.149E+00 0.01 1.0 T 76 -109.9752191 0.130648E+00 0.164E+00 0.00 1.0 T 77 -109.6940598 0.281159E+00 0.198E+00 0.01 1.0 T 78 -110.1498079 -0.455748E+00 0.138E+00 0.01 1.0 T 79 -109.8192341 0.330574E+00 0.181E+00 0.01 1.0 T 80 -110.1079527 -0.288719E+00 0.139E+00 0.01 1.0 T 81 -110.1201604 -0.122077E-01 0.135E+00 0.01 1.0 T 82 -110.1067569 0.134035E-01 0.132E+00 0.00 1.0 T 83 -110.3066764 -0.199920E+00 0.724E-01 0.02 1.0 T 84 -110.2575946 0.490818E-01 0.866E-01 0.02 1.0 T 85 -110.0815074 0.176087E+00 0.128E+00 0.00 1.0 T 86 -109.3251826 0.756325E+00 0.268E+00 0.01 1.0 T 87 -108.5943168 0.730866E+00 0.314E+00 0.03 1.0 T 88 -108.4454940 0.148823E+00 0.374E+00 0.02 1.0 T 89 -108.5663230 -0.120829E+00 0.316E+00 0.03 1.0 T 90 -106.2629590 0.230336E+01 0.582E+00 0.05 1.0 T 91 -108.6416981 -0.237874E+01 0.306E+00 0.03 1.0 T 92 -107.4922629 0.114944E+01 0.469E+00 0.04 1.0 T 93 -108.5563705 -0.106411E+01 0.315E+00 0.03 1.0 T 94 -110.0231562 -0.146679E+01 0.199E+00 0.01 1.0 T 95 -109.8753030 0.147853E+00 0.181E+00 0.01 1.0 T 96 -110.3349005 -0.459597E+00 0.836E-01 0.02 1.0 T 97 -110.2590480 0.758525E-01 0.850E-01 0.01 1.0 T 98 -110.1809816 0.780664E-01 0.115E+00 0.01 1.0 T 99 -110.3520246 -0.171043E+00 0.611E-01 0.03 1.0 T 100 -110.2785831 0.734415E-01 0.879E-01 0.02 1.0 T 101 -110.3134492 -0.348661E-01 0.674E-01 0.02 1.0 T 102 -110.3454494 -0.320002E-01 0.413E-01 0.02 1.0 T 103 -110.3503218 -0.487241E-02 0.320E-01 0.02 1.0 T 104 -110.3474025 0.291933E-02 0.361E-01 0.03 1.0 T 105 -110.3201079 0.272946E-01 0.539E-01 0.01 1.0 T 106 -110.2867069 0.334010E-01 0.669E-01 0.01 1.0 T 107 -110.3303017 -0.435948E-01 0.412E-01 0.01 1.0 T 108 -110.3530815 -0.227798E-01 0.190E-01 0.02 1.0 T 109 -110.3438025 0.927901E-02 0.341E-01 0.02 1.0 T 110 -110.3478155 -0.401300E-02 0.322E-01 0.02 1.0 T 111 -110.3486097 -0.794178E-03 0.276E-01 0.02 1.0 T 112 -110.3470231 0.158655E-02 0.263E-01 0.02 1.0 T 113 -110.3540801 -0.705694E-02 0.180E-01 0.02 1.0 T 114 -110.3083315 0.457486E-01 0.566E-01 0.02 1.0 T 115 -110.3511502 -0.428187E-01 0.262E-01 0.02 1.0 T 116 -110.3120576 0.390926E-01 0.543E-01 0.02 1.0 T 117 -110.3373706 -0.253130E-01 0.382E-01 0.02 1.0 T 118 -110.3065001 0.308705E-01 0.576E-01 0.02 1.0 T 119 -110.3411704 -0.346703E-01 0.345E-01 0.02 1.0 T 120 -110.3112710 0.298994E-01 0.544E-01 0.02 1.0 T 121 -110.3457914 -0.345204E-01 0.286E-01 0.02 1.0 T 122 -110.3260940 0.196974E-01 0.442E-01 0.02 1.0 T 123 -110.3488075 -0.227135E-01 0.232E-01 0.02 1.0 T 124 -110.3430742 0.573336E-02 0.287E-01 0.02 1.0 T 125 -110.3507124 -0.763818E-02 0.182E-01 0.02 1.0 T 126 -110.3519183 -0.120593E-02 0.149E-01 0.02 1.0 T 127 -110.3535389 -0.162060E-02 0.989E-02 0.02 1.0 T 128 -110.3543067 -0.767806E-03 0.579E-02 0.02 1.0 T 129 -110.3544850 -0.178279E-03 0.362E-02 0.02 1.0 T 130 -110.3545427 -0.576900E-04 0.216E-02 0.02 1.0 T 131 -110.3545645 -0.218271E-04 0.104E-02 0.02 1.4 T 132 -110.3545638 0.692602E-06 0.622E-03 0.02 2.3 T 133 -110.3545525 0.113226E-04 0.101E-02 0.02 1.4 T 134 -110.3545583 -0.584266E-05 0.824E-03 0.02 1.7 T 135 -110.3545485 0.981874E-05 0.113E-02 0.02 1.3 T 136 -110.3545643 -0.158179E-04 0.545E-03 0.02 2.6 T 137 -110.3545687 -0.442110E-05 0.792E-04 0.02 17.9 T 138 -110.3545687 0.607463E-07 0.714E-04 0.02 19.8 T 139 -110.3545688 -0.767293E-07 0.840E-05 0.02 168.3 T SCC iter. ... 0 min, 4.869 sec gradient ... 0 min, 0.172 sec * total energy : -110.3194091 Eh change -0.1111496E-01 Eh gradient norm : 0.0054350 Eh/α predicted -0.6834269E-03 ( -93.85%) displ. norm : 0.7206012 α lambda -0.1214567E-02 maximum displ.: 0.2876961 α in ANC's #11, #13, #6, ... ........................................................................ .............................. CYCLE 178 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -109.9909393 -0.109991E+03 0.158E+00 0.01 0.0 T 2 -70.1762273 0.398147E+02 0.123E+01 0.05 1.0 T 3 -105.8064154 -0.356302E+02 0.670E+00 0.11 1.0 T 4 -104.2960549 0.151036E+01 0.682E+00 0.08 1.0 T 5 -105.0352027 -0.739148E+00 0.594E+00 0.08 1.0 T 6 -107.6004363 -0.256523E+01 0.414E+00 0.02 1.0 T 7 -106.8572660 0.743170E+00 0.520E+00 0.05 1.0 T 8 -108.8700441 -0.201278E+01 0.324E+00 0.04 1.0 T 9 -106.4297079 0.244034E+01 0.582E+00 0.04 1.0 T 10 -108.3728535 -0.194315E+01 0.356E+00 0.03 1.0 T 11 -110.0230861 -0.165023E+01 0.159E+00 0.01 1.0 T 12 -109.7030863 0.320000E+00 0.219E+00 0.00 1.0 T 13 -108.5823818 0.112070E+01 0.329E+00 0.01 1.0 T 14 -108.8820004 -0.299619E+00 0.290E+00 0.02 1.0 T 15 -108.8989646 -0.169642E-01 0.291E+00 0.01 1.0 T 16 -109.1846816 -0.285717E+00 0.260E+00 0.02 1.0 T 17 -109.5009752 -0.316294E+00 0.225E+00 0.01 1.0 T 18 -110.2244183 -0.723443E+00 0.104E+00 0.01 1.0 T 19 -110.1754341 0.489842E-01 0.120E+00 0.00 1.0 T 20 -109.4904747 0.684959E+00 0.222E+00 0.03 1.0 T 21 -109.7690580 -0.278583E+00 0.187E+00 0.02 1.0 T 22 -110.1175853 -0.348527E+00 0.128E+00 0.00 1.0 T 23 -110.2527045 -0.135119E+00 0.984E-01 0.00 1.0 T 24 -110.2720618 -0.193573E-01 0.930E-01 0.01 1.0 T 25 -110.2671839 0.487787E-02 0.943E-01 0.01 1.0 T 26 -110.1126020 0.154582E+00 0.129E+00 0.01 1.0 T 27 -109.7038537 0.408748E+00 0.195E+00 0.02 1.0 T 28 -109.7730954 -0.692417E-01 0.186E+00 0.02 1.0 T 29 -110.0219229 -0.248828E+00 0.144E+00 0.01 1.0 T 30 -110.3179072 -0.295984E+00 0.658E-01 0.01 1.0 T 31 -110.3103854 0.752177E-02 0.679E-01 0.01 1.0 T 32 -110.3250115 -0.146261E-01 0.608E-01 0.01 1.0 T 33 -110.3178383 0.717322E-02 0.633E-01 0.01 1.0 T 34 -110.1625149 0.155323E+00 0.113E+00 0.00 1.0 T 35 -110.2195679 -0.570530E-01 0.973E-01 0.00 1.0 T 36 -110.2643709 -0.448030E-01 0.826E-01 0.00 1.0 T 37 -110.2635424 0.828489E-03 0.827E-01 0.00 1.0 T 38 -110.3458102 -0.822678E-01 0.452E-01 0.01 1.0 T 39 -110.3782980 -0.324878E-01 0.117E-01 0.02 1.0 T 40 -110.3782138 0.841359E-04 0.114E-01 0.02 1.0 T 41 -110.3783450 -0.131151E-03 0.104E-01 0.02 1.0 T 42 -110.3787748 -0.429809E-03 0.897E-02 0.02 1.0 T 43 -110.3792132 -0.438372E-03 0.575E-02 0.02 1.0 T 44 -110.3755108 0.370237E-02 0.160E-01 0.02 1.0 T 45 -110.3742059 0.130484E-02 0.184E-01 0.02 1.0 T 46 -110.3739813 0.224599E-03 0.187E-01 0.02 1.0 T 47 -110.3775221 -0.354074E-02 0.113E-01 0.02 1.0 T 48 -110.3795299 -0.200782E-02 0.196E-02 0.02 1.0 T 49 -110.3793810 0.148921E-03 0.347E-02 0.02 1.0 T 50 -110.3795596 -0.178641E-03 0.105E-02 0.02 1.3 T 51 -110.3795237 0.358985E-04 0.180E-02 0.02 1.0 T 52 -110.3795188 0.488697E-05 0.178E-02 0.02 1.0 T 53 -110.3794586 0.602416E-04 0.259E-02 0.02 1.0 T 54 -110.3795090 -0.503643E-04 0.190E-02 0.02 1.0 T 55 -110.3795491 -0.400906E-04 0.106E-02 0.02 1.3 T 56 -110.3795666 -0.175617E-04 0.167E-03 0.02 8.5 T 57 -110.3795643 0.227085E-05 0.394E-03 0.02 3.6 T 58 -110.3795628 0.158709E-05 0.496E-03 0.02 2.8 T 59 -110.3795660 -0.322576E-05 0.219E-03 0.02 6.5 T 60 -110.3795663 -0.286450E-06 0.171E-03 0.02 8.3 T 61 -110.3795666 -0.367166E-06 0.778E-04 0.02 18.2 T 62 -110.3795667 -0.884601E-07 0.303E-04 0.02 46.6 T SCC iter. ... 0 min, 2.674 sec gradient ... 0 min, 0.162 sec * total energy : -110.3442120 Eh change -0.2480292E-01 Eh gradient norm : 0.0064536 Eh/α predicted -0.9226288E-03 ( -96.28%) displ. norm : 0.7893040 α lambda -0.1372951E-02 maximum displ.: 0.2847974 α in ANC's #11, #13, #15, ... ........................................................................ .............................. CYCLE 179 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.1861558 -0.110186E+03 0.133E+00 0.02 0.0 T 2 -99.1879014 0.109983E+02 0.831E+00 0.03 1.0 T 3 -104.5934659 -0.540556E+01 0.708E+00 0.10 1.0 T 4 -106.9302360 -0.233677E+01 0.504E+00 0.06 1.0 T 5 -107.9995111 -0.106928E+01 0.434E+00 0.07 1.0 T 6 -107.9091061 0.904049E-01 0.424E+00 0.05 1.0 T 7 -104.9232056 0.298590E+01 0.659E+00 0.04 1.0 T 8 -108.5325312 -0.360933E+01 0.401E+00 0.02 1.0 T 9 -108.6487607 -0.116229E+00 0.376E+00 0.02 1.0 T 10 -108.2496227 0.399138E+00 0.402E+00 0.01 1.0 T 11 -108.5337089 -0.284086E+00 0.388E+00 0.05 1.0 T 12 -106.7594195 0.177429E+01 0.546E+00 0.04 1.0 T 13 -106.6955840 0.638355E-01 0.555E+00 0.03 1.0 T 14 -108.8812038 -0.218562E+01 0.344E+00 0.01 1.0 T 15 -110.0757235 -0.119452E+01 0.175E+00 0.02 1.0 T 16 -110.2153049 -0.139581E+00 0.143E+00 0.04 1.0 T 17 -109.6476286 0.567676E+00 0.223E+00 0.02 1.0 T 18 -110.1415502 -0.493922E+00 0.154E+00 0.02 1.0 T 19 -110.0575573 0.839929E-01 0.164E+00 0.02 1.0 T 20 -109.9939537 0.636036E-01 0.170E+00 0.02 1.0 T 21 -110.2687578 -0.274804E+00 0.120E+00 0.03 1.0 T 22 -110.2574713 0.112865E-01 0.121E+00 0.03 1.0 T 23 -110.0833320 0.174139E+00 0.160E+00 0.02 1.0 T 24 -110.2374856 -0.154154E+00 0.123E+00 0.03 1.0 T 25 -110.0740408 0.163445E+00 0.149E+00 0.02 1.0 T 26 -110.2918968 -0.217856E+00 0.931E-01 0.02 1.0 T 27 -110.3198561 -0.279593E-01 0.832E-01 0.02 1.0 T 28 -110.2042691 0.115587E+00 0.115E+00 0.01 1.0 T 29 -110.2684526 -0.641835E-01 0.996E-01 0.00 1.0 T 30 -110.2383371 0.301155E-01 0.108E+00 0.01 1.0 T 31 -110.3035358 -0.651987E-01 0.877E-01 0.01 1.0 T 32 -110.3933549 -0.898192E-01 0.508E-01 0.02 1.0 T 33 -110.3300007 0.633542E-01 0.778E-01 0.01 1.0 T 34 -110.1124397 0.217561E+00 0.136E+00 0.01 1.0 T 35 -110.0941491 0.182906E-01 0.140E+00 0.01 1.0 T 36 -110.2338387 -0.139690E+00 0.106E+00 0.00 1.0 T 37 -110.2174756 0.163631E-01 0.110E+00 0.01 1.0 T 38 -110.2911758 -0.737002E-01 0.886E-01 0.01 1.0 T 39 -110.2902099 0.965934E-03 0.884E-01 0.01 1.0 T 40 -110.3403328 -0.501229E-01 0.697E-01 0.01 1.0 T 41 -110.3104466 0.298863E-01 0.803E-01 0.01 1.0 T 42 -110.3503696 -0.399230E-01 0.630E-01 0.01 1.0 T 43 -110.3734157 -0.230461E-01 0.513E-01 0.01 1.0 T 44 -110.3749567 -0.154103E-02 0.501E-01 0.01 1.0 T 45 -110.3668062 0.815052E-02 0.540E-01 0.01 1.0 T 46 -110.3896922 -0.228860E-01 0.389E-01 0.01 1.0 T 47 -110.3983245 -0.863234E-02 0.312E-01 0.01 1.0 T 48 -110.4043239 -0.599943E-02 0.257E-01 0.01 1.0 T 49 -110.4115468 -0.722284E-02 0.151E-01 0.02 1.0 T 50 -110.4147867 -0.323989E-02 0.381E-02 0.02 1.0 T 51 -110.4137316 0.105503E-02 0.869E-02 0.02 1.0 T 52 -110.4146886 -0.956974E-03 0.365E-02 0.02 1.0 T 53 -110.4147741 -0.855325E-04 0.246E-02 0.02 1.0 T 54 -110.4142619 0.512229E-03 0.599E-02 0.02 1.0 T 55 -110.4148117 -0.549819E-03 0.847E-03 0.02 1.7 T 56 -110.4147899 0.218407E-04 0.129E-02 0.02 1.1 T 57 -110.4147576 0.323227E-04 0.191E-02 0.02 1.0 T 58 -110.4148135 -0.559089E-04 0.229E-03 0.02 6.2 T 59 -110.4148115 0.198538E-05 0.432E-03 0.02 3.3 T 60 -110.4148136 -0.206996E-05 0.184E-03 0.02 7.7 T 61 -110.4148138 -0.227034E-06 0.131E-03 0.02 10.8 T 62 -110.4148141 -0.261440E-06 0.389E-04 0.02 36.4 T 63 -110.4148140 0.515256E-08 0.369E-04 0.02 38.4 T SCC iter. ... 0 min, 1.937 sec gradient ... 0 min, 0.164 sec * total energy : -110.3790441 Eh change -0.3483209E-01 Eh gradient norm : 0.0078867 Eh/α predicted -0.1114152E-02 ( -96.80%) displ. norm : 0.5990656 α lambda -0.1416322E-02 maximum displ.: 0.1694994 α in ANC's #16, #11, #13, ... ........................................................................ .............................. CYCLE 180 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.3995926 -0.110400E+03 0.957E-01 0.03 0.0 T 2 -103.7974795 0.660211E+01 0.821E+00 0.07 1.0 T 3 -106.0057352 -0.220826E+01 0.620E+00 0.05 1.0 T 4 -107.9558129 -0.195008E+01 0.428E+00 0.08 1.0 T 5 -108.3347976 -0.378985E+00 0.468E+00 0.03 1.0 T 6 -107.9298081 0.404989E+00 0.529E+00 0.03 1.0 T 7 -107.7599106 0.169898E+00 0.392E+00 0.05 1.0 T 8 -108.7862355 -0.102632E+01 0.399E+00 0.03 1.0 T 9 -109.7794110 -0.993175E+00 0.251E+00 0.03 1.0 T 10 -109.5878796 0.191531E+00 0.279E+00 0.03 1.0 T 11 -109.7407229 -0.152843E+00 0.264E+00 0.01 1.0 T 12 -109.6724015 0.683215E-01 0.277E+00 0.01 1.0 T 13 -109.6956865 -0.232851E-01 0.272E+00 0.02 1.0 T 14 -109.7667472 -0.710606E-01 0.259E+00 0.01 1.0 T 15 -110.1229046 -0.356157E+00 0.163E+00 0.01 1.0 T 16 -110.1528636 -0.299590E-01 0.178E+00 0.02 1.0 T 17 -110.2773203 -0.124457E+00 0.143E+00 0.03 1.0 T 18 -110.3557827 -0.784624E-01 0.116E+00 0.03 1.0 T 19 -110.3624748 -0.669207E-02 0.974E-01 0.02 1.0 T 20 -110.3730117 -0.105370E-01 0.929E-01 0.03 1.0 T 21 -110.4365881 -0.635763E-01 0.405E-01 0.03 1.0 T 22 -110.4104025 0.261855E-01 0.604E-01 0.03 1.0 T 23 -110.3195949 0.908077E-01 0.946E-01 0.02 1.0 T 24 -110.3540897 -0.344948E-01 0.899E-01 0.02 1.0 T 25 -110.4314044 -0.773148E-01 0.367E-01 0.02 1.0 T 26 -110.4025806 0.288239E-01 0.637E-01 0.01 1.0 T 27 -110.4402633 -0.376827E-01 0.223E-01 0.03 1.0 T 28 -110.4230292 0.172341E-01 0.399E-01 0.02 1.0 T 29 -110.4449448 -0.219156E-01 0.966E-02 0.03 1.0 T 30 -110.4416528 0.329203E-02 0.170E-01 0.02 1.0 T 31 -110.4426992 -0.104642E-02 0.159E-01 0.02 1.0 T 32 -110.4393104 0.338882E-02 0.214E-01 0.02 1.0 T 33 -110.4455309 -0.622056E-02 0.570E-02 0.02 1.0 T 34 -110.4451576 0.373336E-03 0.759E-02 0.02 1.0 T 35 -110.4456065 -0.448843E-03 0.645E-02 0.02 1.0 T 36 -110.4456360 -0.295144E-04 0.489E-02 0.02 1.0 T 37 -110.4457934 -0.157402E-03 0.337E-02 0.02 1.0 T 38 -110.4459059 -0.112549E-03 0.225E-02 0.02 1.0 T 39 -110.4454501 0.455856E-03 0.599E-02 0.02 1.0 T 40 -110.4457187 -0.268689E-03 0.414E-02 0.02 1.0 T 41 -110.4458258 -0.107009E-03 0.312E-02 0.02 1.0 T 42 -110.4459443 -0.118548E-03 0.134E-02 0.02 1.1 T 43 -110.4459584 -0.141240E-04 0.693E-03 0.02 2.0 T 44 -110.4459611 -0.271764E-05 0.336E-03 0.02 4.2 T 45 -110.4459562 0.498555E-05 0.648E-03 0.02 2.2 T 46 -110.4459597 -0.355807E-05 0.436E-03 0.02 3.2 T 47 -110.4459620 -0.232676E-05 0.208E-03 0.02 6.8 T 48 -110.4459617 0.324415E-06 0.239E-03 0.02 5.9 T 49 -110.4459622 -0.428417E-06 0.163E-03 0.02 8.7 T 50 -110.4459625 -0.366547E-06 0.370E-04 0.02 38.3 T 51 -110.4459625 -0.138239E-07 0.214E-04 0.02 66.0 T SCC iter. ... 0 min, 1.331 sec gradient ... 0 min, 0.164 sec * total energy : -110.4096540 Eh change -0.3060995E-01 Eh gradient norm : 0.0074416 Eh/α predicted -0.9623068E-03 ( -96.86%) displ. norm : 0.5817827 α lambda -0.1137758E-02 maximum displ.: 0.1815750 α in ANC's #13, #16, #11, ... ........................................................................ .............................. CYCLE 181 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.3017594 -0.110302E+03 0.129E+00 0.02 0.0 T 2 -101.4909028 0.881086E+01 0.892E+00 0.07 1.0 T 3 -107.1951111 -0.570421E+01 0.533E+00 0.06 1.0 T 4 -108.5367387 -0.134163E+01 0.433E+00 0.03 1.0 T 5 -107.5351040 0.100163E+01 0.569E+00 0.01 1.0 T 6 -108.3922435 -0.857139E+00 0.370E+00 0.04 1.0 T 7 -108.5309002 -0.138657E+00 0.442E+00 0.01 1.0 T 8 -108.7676598 -0.236760E+00 0.325E+00 0.03 1.0 T 9 -109.5982880 -0.830628E+00 0.252E+00 0.00 1.0 T 10 -109.9808363 -0.382548E+00 0.204E+00 0.02 1.0 T 11 -109.8381295 0.142707E+00 0.237E+00 0.02 1.0 T 12 -108.5829770 0.125515E+01 0.366E+00 0.03 1.0 T 13 -109.2245537 -0.641577E+00 0.298E+00 0.01 1.0 T 14 -107.5665385 0.165802E+01 0.452E+00 0.03 1.0 T 15 -108.5339164 -0.967378E+00 0.376E+00 0.01 1.0 T 16 -110.3430483 -0.180913E+01 0.110E+00 0.03 1.0 T 17 -110.4125616 -0.695133E-01 0.973E-01 0.04 1.0 T 18 -110.2851546 0.127407E+00 0.129E+00 0.03 1.0 T 19 -110.2413778 0.437768E-01 0.133E+00 0.02 1.0 T 20 -110.2786956 -0.373177E-01 0.123E+00 0.03 1.0 T 21 -110.3327331 -0.540376E-01 0.102E+00 0.03 1.0 T 22 -110.1046763 0.228057E+00 0.146E+00 0.01 1.0 T 23 -110.3029090 -0.198233E+00 0.105E+00 0.02 1.0 T 24 -110.2355495 0.673595E-01 0.118E+00 0.01 1.0 T 25 -110.1388341 0.967154E-01 0.139E+00 0.01 1.0 T 26 -110.2030134 -0.641793E-01 0.123E+00 0.01 1.0 T 27 -110.3256202 -0.122607E+00 0.906E-01 0.01 1.0 T 28 -110.3470665 -0.214463E-01 0.827E-01 0.01 1.0 T 29 -110.2859322 0.611342E-01 0.102E+00 0.01 1.0 T 30 -110.3702552 -0.843230E-01 0.733E-01 0.01 1.0 T 31 -110.4541187 -0.838635E-01 0.188E-01 0.02 1.0 T 32 -110.4505096 0.360910E-02 0.235E-01 0.02 1.0 T 33 -110.4487115 0.179811E-02 0.251E-01 0.02 1.0 T 34 -110.4556772 -0.696570E-02 0.147E-01 0.02 1.0 T 35 -110.4522704 0.340680E-02 0.201E-01 0.02 1.0 T 36 -110.4518824 0.388017E-03 0.205E-01 0.02 1.0 T 37 -110.4503250 0.155740E-02 0.224E-01 0.02 1.0 T 38 -110.4559174 -0.559240E-02 0.125E-01 0.02 1.0 T 39 -110.4550529 0.864455E-03 0.136E-01 0.02 1.0 T 40 -110.4550625 -0.958219E-05 0.133E-01 0.02 1.0 T 41 -110.4547308 0.331738E-03 0.139E-01 0.02 1.0 T 42 -110.4552423 -0.511528E-03 0.124E-01 0.02 1.0 T 43 -110.4556234 -0.381112E-03 0.110E-01 0.02 1.0 T 44 -110.4567615 -0.113815E-02 0.664E-02 0.02 1.0 T 45 -110.4569658 -0.204244E-03 0.532E-02 0.02 1.0 T 46 -110.4570234 -0.576066E-04 0.477E-02 0.02 1.0 T 47 -110.4572235 -0.200097E-03 0.306E-02 0.02 1.0 T 48 -110.4573362 -0.112752E-03 0.145E-02 0.02 1.0 T 49 -110.4573489 -0.127040E-04 0.114E-02 0.02 1.2 T 50 -110.4573482 0.717607E-06 0.117E-02 0.02 1.2 T 51 -110.4573639 -0.156598E-04 0.620E-03 0.02 2.3 T 52 -110.4573673 -0.343551E-05 0.408E-03 0.02 3.5 T 53 -110.4573688 -0.151772E-05 0.261E-03 0.02 5.4 T 54 -110.4573696 -0.777892E-06 0.117E-03 0.02 12.1 T 55 -110.4573698 -0.136033E-06 0.602E-04 0.02 23.5 T 56 -110.4573698 -0.272749E-07 0.374E-04 0.02 37.8 T SCC iter. ... 0 min, 1.982 sec gradient ... 0 min, 0.198 sec * total energy : -110.4208825 Eh change -0.1122851E-01 Eh gradient norm : 0.0074689 Eh/α predicted -0.7614294E-03 ( -93.22%) displ. norm : 0.6637739 α lambda -0.2090431E-02 maximum displ.: 0.1993975 α in ANC's #18, #16, #63, ... ........................................................................ .............................. CYCLE 182 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.3216638 -0.110322E+03 0.137E+00 0.04 0.0 T 2 -98.0031812 0.123185E+02 0.102E+01 0.12 1.0 T 3 -105.2820784 -0.727890E+01 0.685E+00 0.09 1.0 T 4 -108.1136278 -0.283155E+01 0.398E+00 0.03 1.0 T 5 -105.8956297 0.221800E+01 0.648E+00 0.01 1.0 T 6 -107.3769093 -0.148128E+01 0.486E+00 0.11 1.0 T 7 -108.4587567 -0.108185E+01 0.412E+00 0.03 1.0 T 8 -108.7978524 -0.339096E+00 0.402E+00 0.01 1.0 T 9 -108.0230426 0.774810E+00 0.441E+00 0.01 1.0 T 10 -110.3401312 -0.231709E+01 0.135E+00 0.04 1.0 T 11 -109.9504758 0.389655E+00 0.188E+00 0.01 1.0 T 12 -109.6752353 0.275240E+00 0.242E+00 0.03 1.0 T 13 -109.6930324 -0.177970E-01 0.235E+00 0.03 1.0 T 14 -110.0256490 -0.332617E+00 0.200E+00 0.02 1.0 T 15 -109.9939148 0.317342E-01 0.207E+00 0.02 1.0 T 16 -109.9003737 0.935411E-01 0.224E+00 0.03 1.0 T 17 -109.8533011 0.470726E-01 0.230E+00 0.03 1.0 T 18 -109.8459182 0.738286E-02 0.232E+00 0.03 1.0 T 19 -110.2394514 -0.393533E+00 0.136E+00 0.02 1.0 T 20 -110.3173164 -0.778651E-01 0.121E+00 0.03 1.0 T 21 -110.3567315 -0.394151E-01 0.119E+00 0.02 1.0 T 22 -110.3460141 0.107174E-01 0.118E+00 0.02 1.0 T 23 -110.1956971 0.150317E+00 0.159E+00 0.01 1.0 T 24 -110.1949817 0.715407E-03 0.158E+00 0.01 1.0 T 25 -110.2471775 -0.521958E-01 0.140E+00 0.01 1.0 T 26 -110.3220026 -0.748251E-01 0.115E+00 0.02 1.0 T 27 -110.2720641 0.499385E-01 0.130E+00 0.01 1.0 T 28 -110.2710313 0.103275E-02 0.131E+00 0.01 1.0 T 29 -110.3362858 -0.652545E-01 0.120E+00 0.02 1.0 T 30 -110.3225928 0.136931E-01 0.122E+00 0.02 1.0 T 31 -110.3354828 -0.128900E-01 0.992E-01 0.02 1.0 T 32 -110.4124152 -0.769324E-01 0.595E-01 0.02 1.0 T 33 -110.4455785 -0.331633E-01 0.315E-01 0.03 1.0 T 34 -110.4498310 -0.425251E-02 0.216E-01 0.03 1.0 T 35 -110.4505477 -0.716647E-03 0.201E-01 0.03 1.0 T 36 -110.4472680 0.327964E-02 0.255E-01 0.03 1.0 T 37 -110.4495166 -0.224859E-02 0.214E-01 0.03 1.0 T 38 -110.4504918 -0.975211E-03 0.199E-01 0.03 1.0 T 39 -110.4500555 0.436349E-03 0.205E-01 0.02 1.0 T 40 -110.4517181 -0.166267E-02 0.143E-01 0.02 1.0 T 41 -110.4512771 0.441084E-03 0.156E-01 0.03 1.0 T 42 -110.4518130 -0.535925E-03 0.131E-01 0.03 1.0 T 43 -110.4522117 -0.398685E-03 0.105E-01 0.03 1.0 T 44 -110.4515545 0.657140E-03 0.121E-01 0.03 1.0 T 45 -110.4517446 -0.190099E-03 0.115E-01 0.03 1.0 T 46 -110.4525787 -0.834117E-03 0.696E-02 0.03 1.0 T 47 -110.4529052 -0.326466E-03 0.353E-02 0.03 1.0 T 48 -110.4530137 -0.108455E-03 0.102E-02 0.03 1.4 T 49 -110.4529898 0.239096E-04 0.144E-02 0.03 1.0 T 50 -110.4529948 -0.508577E-05 0.145E-02 0.03 1.0 T 51 -110.4530113 -0.164594E-04 0.928E-03 0.03 1.5 T 52 -110.4530168 -0.549913E-05 0.637E-03 0.03 2.2 T 53 -110.4530188 -0.200911E-05 0.436E-03 0.03 3.2 T 54 -110.4530199 -0.112490E-05 0.203E-03 0.03 7.0 T 55 -110.4530197 0.221428E-06 0.219E-03 0.03 6.4 T 56 -110.4530199 -0.208746E-06 0.166E-03 0.03 8.5 T 57 -110.4530203 -0.354893E-06 0.367E-04 0.03 38.5 T 58 -110.4530203 -0.982689E-08 0.246E-04 0.03 57.4 T SCC iter. ... 0 min, 1.722 sec gradient ... 0 min, 0.155 sec * total energy : -110.4164038 Eh change 0.4478704E-02 Eh gradient norm : 0.0076495 Eh/α predicted -0.1505735E-02 (-133.62%) displ. norm : 0.7400085 α lambda -0.1681095E-02 maximum displ.: 0.2267253 α in ANC's #13, #11, #19, ... ........................................................................ .............................. CYCLE 183 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.2961769 -0.110296E+03 0.126E+00 0.02 0.0 T 2 -99.6162377 0.106799E+02 0.952E+00 0.10 1.0 T 3 -105.5561722 -0.593993E+01 0.654E+00 0.21 1.0 T 4 -107.7850613 -0.222889E+01 0.472E+00 0.04 1.0 T 5 -106.8921354 0.892926E+00 0.571E+00 0.04 1.0 T 6 -108.1293691 -0.123723E+01 0.377E+00 0.04 1.0 T 7 -107.8654098 0.263959E+00 0.473E+00 0.07 1.0 T 8 -108.9438132 -0.107840E+01 0.320E+00 0.03 1.0 T 9 -109.5481669 -0.604354E+00 0.292E+00 0.01 1.0 T 10 -109.3041620 0.244005E+00 0.337E+00 0.00 1.0 T 11 -109.0373070 0.266855E+00 0.342E+00 0.03 1.0 T 12 -108.9853215 0.519855E-01 0.343E+00 0.01 1.0 T 13 -108.9897962 -0.447463E-02 0.345E+00 0.00 1.0 T 14 -108.9986196 -0.882347E-02 0.344E+00 0.00 1.0 T 15 -109.0087524 -0.101328E-01 0.346E+00 0.00 1.0 T 16 -109.0203698 -0.116174E-01 0.345E+00 0.00 1.0 T 17 -109.0282955 -0.792574E-02 0.350E+00 0.01 1.0 T 18 -109.5516621 -0.523367E+00 0.273E+00 0.02 1.0 T 19 -110.3623216 -0.810660E+00 0.144E+00 0.03 1.0 T 20 -110.2062434 0.156078E+00 0.179E+00 0.02 1.0 T 21 -110.3162190 -0.109976E+00 0.164E+00 0.03 1.0 T 22 -110.3624943 -0.462753E-01 0.139E+00 0.04 1.0 T 23 -110.3713188 -0.882446E-02 0.119E+00 0.03 1.0 T 24 -110.3184927 0.528261E-01 0.125E+00 0.03 1.0 T 25 -110.2418417 0.766511E-01 0.137E+00 0.02 1.0 T 26 -110.3844325 -0.142591E+00 0.964E-01 0.03 1.0 T 27 -110.3482255 0.362070E-01 0.102E+00 0.02 1.0 T 28 -110.3957247 -0.474991E-01 0.786E-01 0.03 1.0 T 29 -110.3699128 0.258118E-01 0.884E-01 0.02 1.0 T 30 -110.3784315 -0.851864E-02 0.824E-01 0.02 1.0 T 31 -110.4254926 -0.470612E-01 0.529E-01 0.03 1.0 T 32 -110.4271672 -0.167458E-02 0.503E-01 0.03 1.0 T 33 -110.4226185 0.454869E-02 0.531E-01 0.03 1.0 T 34 -110.4241754 -0.155690E-02 0.492E-01 0.03 1.0 T 35 -110.4489090 -0.247336E-01 0.225E-01 0.03 1.0 T 36 -110.4522473 -0.333831E-02 0.245E-01 0.03 1.0 T 37 -110.4519533 0.294028E-03 0.255E-01 0.03 1.0 T 38 -110.4513302 0.623094E-03 0.251E-01 0.03 1.0 T 39 -110.4502566 0.107362E-02 0.248E-01 0.03 1.0 T 40 -110.4542616 -0.400502E-02 0.166E-01 0.03 1.0 T 41 -110.4523825 0.187903E-02 0.207E-01 0.03 1.0 T 42 -110.4527639 -0.381382E-03 0.181E-01 0.03 1.0 T 43 -110.4525173 0.246590E-03 0.175E-01 0.03 1.0 T 44 -110.4520868 0.430513E-03 0.164E-01 0.03 1.0 T 45 -110.4537376 -0.165080E-02 0.117E-01 0.03 1.0 T 46 -110.4545910 -0.853351E-03 0.702E-02 0.03 1.0 T 47 -110.4547490 -0.158033E-03 0.506E-02 0.03 1.0 T 48 -110.4544737 0.275262E-03 0.587E-02 0.03 1.0 T 49 -110.4545730 -0.992978E-04 0.494E-02 0.03 1.0 T 50 -110.4547390 -0.166013E-03 0.315E-02 0.03 1.0 T 51 -110.4547959 -0.568690E-04 0.211E-02 0.03 1.0 T 52 -110.4548211 -0.252166E-04 0.133E-02 0.03 1.1 T 53 -110.4548272 -0.604368E-05 0.889E-03 0.03 1.6 T 54 -110.4548259 0.125523E-05 0.758E-03 0.03 1.9 T 55 -110.4548271 -0.116588E-05 0.551E-03 0.03 2.6 T 56 -110.4548278 -0.687869E-06 0.283E-03 0.03 5.0 T 57 -110.4548279 -0.108412E-06 0.215E-03 0.03 6.6 T 58 -110.4548281 -0.245118E-06 0.144E-03 0.03 9.8 T 59 -110.4548283 -0.185122E-06 0.459E-04 0.03 30.8 T 60 -110.4548283 -0.902619E-08 0.301E-04 0.03 47.0 T SCC iter. ... 0 min, 1.748 sec gradient ... 0 min, 0.222 sec * total energy : -110.4182141 Eh change -0.1810273E-02 Eh gradient norm : 0.0076031 Eh/α predicted -0.1300841E-02 ( -28.14%) displ. norm : 0.5850403 α lambda -0.1418046E-02 maximum displ.: 0.1642422 α in ANC's #7, #19, #18, ... * RMSD in coord.: 1.6589505 α energy gain -0.2777444E-01 Eh generating ANC from exact Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.2180027991150491E-002 Lowest eigenvalues of input Hessian 0.010000 0.011693 0.011861 0.011919 0.000000 0.012049 0.012092 0.000000 0.000000 0.000000 0.000000 0.000000 0.012238 0.012428 0.012511 0.012647 0.012788 0.012865 Highest eigenvalues 0.766203 1.007648 1.024453 1.272535 1.563924 1.618378 ........................................................................ .............................. CYCLE 184 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.3471755 -0.110347E+03 0.110E+00 0.03 0.0 T 2 -100.7515208 0.959565E+01 0.973E+00 0.10 1.0 T 3 -106.7528358 -0.600132E+01 0.511E+00 0.02 1.0 T 4 -105.4623666 0.129047E+01 0.674E+00 0.06 1.0 T 5 -108.8394543 -0.337709E+01 0.377E+00 0.03 1.0 T 6 -106.4597442 0.237971E+01 0.627E+00 0.08 1.0 T 7 -109.0261833 -0.256644E+01 0.352E+00 0.03 1.0 T 8 -109.4277593 -0.401576E+00 0.287E+00 0.04 1.0 T 9 -108.4044614 0.102330E+01 0.428E+00 0.02 1.0 T 10 -108.9299082 -0.525447E+00 0.357E+00 0.02 1.0 T 11 -108.9564797 -0.265715E-01 0.354E+00 0.02 1.0 T 12 -108.9800710 -0.235912E-01 0.353E+00 0.03 1.0 T 13 -109.8256214 -0.845550E+00 0.209E+00 0.01 1.0 T 14 -109.4424288 0.383193E+00 0.300E+00 0.03 1.0 T 15 -109.6631820 -0.220753E+00 0.255E+00 0.01 1.0 T 16 -109.6707675 -0.758544E-02 0.245E+00 0.02 1.0 T 17 -109.7325718 -0.618043E-01 0.234E+00 0.02 1.0 T 18 -109.9430254 -0.210454E+00 0.205E+00 0.01 1.0 T 19 -109.9444501 -0.142469E-02 0.197E+00 0.01 1.0 T 20 -110.2029341 -0.258484E+00 0.150E+00 0.02 1.0 T 21 -110.2898216 -0.868874E-01 0.129E+00 0.03 1.0 T 22 -110.3384230 -0.486014E-01 0.117E+00 0.03 1.0 T 23 -110.2710074 0.674156E-01 0.137E+00 0.02 1.0 T 24 -110.2791606 -0.815321E-02 0.137E+00 0.02 1.0 T 25 -110.3563330 -0.771724E-01 0.108E+00 0.03 1.0 T 26 -110.3715742 -0.152412E-01 0.101E+00 0.03 1.0 T 27 -110.3734269 -0.185262E-02 0.100E+00 0.03 1.0 T 28 -110.3150170 0.584098E-01 0.113E+00 0.02 1.0 T 29 -110.3005625 0.144545E-01 0.119E+00 0.01 1.0 T 30 -110.3959407 -0.953782E-01 0.760E-01 0.03 1.0 T 31 -110.3948688 0.107187E-02 0.748E-01 0.03 1.0 T 32 -110.3903278 0.454100E-02 0.779E-01 0.02 1.0 T 33 -110.4044364 -0.141086E-01 0.692E-01 0.02 1.0 T 34 -110.4217140 -0.172776E-01 0.562E-01 0.02 1.0 T 35 -110.4284397 -0.672575E-02 0.502E-01 0.03 1.0 T 36 -110.4440478 -0.156081E-01 0.324E-01 0.03 1.0 T 37 -110.4513735 -0.732565E-02 0.186E-01 0.03 1.0 T 38 -110.4532506 -0.187718E-02 0.119E-01 0.03 1.0 T 39 -110.4539618 -0.711166E-03 0.842E-02 0.03 1.0 T 40 -110.4545027 -0.540943E-03 0.425E-02 0.03 1.0 T 41 -110.4542964 0.206324E-03 0.626E-02 0.03 1.0 T 42 -110.4542512 0.451903E-04 0.699E-02 0.03 1.0 T 43 -110.4545663 -0.315113E-03 0.362E-02 0.03 1.0 T 44 -110.4546193 -0.530014E-04 0.275E-02 0.03 1.0 T 45 -110.4546633 -0.439351E-04 0.159E-02 0.03 1.0 T 46 -110.4546445 0.187361E-04 0.208E-02 0.03 1.0 T 47 -110.4546774 -0.328887E-04 0.109E-02 0.03 1.3 T 48 -110.4546895 -0.120711E-04 0.353E-03 0.03 4.0 T 49 -110.4546867 0.275862E-05 0.507E-03 0.03 2.8 T 50 -110.4546891 -0.235902E-05 0.295E-03 0.03 4.8 T 51 -110.4546898 -0.719174E-06 0.194E-03 0.03 7.3 T 52 -110.4546901 -0.245298E-06 0.829E-04 0.03 17.1 T 53 -110.4546899 0.173183E-06 0.159E-03 0.03 8.9 T 54 -110.4546899 0.170530E-07 0.165E-03 0.03 8.5 T 55 -110.4546900 -0.168609E-06 0.978E-04 0.03 14.5 T SCC iter. ... 0 min, 2.244 sec gradient ... 0 min, 0.153 sec * total energy : -110.4178177 Eh change 0.3964338E-03 Eh gradient norm : 0.0068868 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1336225 α lambda -0.4952333E-03 maximum displ.: 0.0444856 α in ANC's #35, #23, #18, ... ........................................................................ .............................. CYCLE 185 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.4466936 -0.110447E+03 0.270E-01 0.03 0.0 T 2 -105.4715880 0.497511E+01 0.732E+00 0.03 1.0 T 3 -108.1912222 -0.271963E+01 0.382E+00 0.07 1.0 T 4 -110.0802445 -0.188902E+01 0.171E+00 0.04 1.0 T 5 -108.9802736 0.109997E+01 0.352E+00 0.02 1.0 T 6 -109.1506628 -0.170389E+00 0.340E+00 0.02 1.0 T 7 -110.0171808 -0.866518E+00 0.194E+00 0.01 1.0 T 8 -109.9152759 0.101905E+00 0.221E+00 0.01 1.0 T 9 -109.8748638 0.404121E-01 0.226E+00 0.01 1.0 T 10 -109.8110899 0.637739E-01 0.234E+00 0.01 1.0 T 11 -109.7785292 0.325607E-01 0.240E+00 0.01 1.0 T 12 -109.7593284 0.192007E-01 0.246E+00 0.01 1.0 T 13 -110.0045184 -0.245190E+00 0.195E+00 0.01 1.0 T 14 -110.2397683 -0.235250E+00 0.124E+00 0.00 1.0 T 15 -110.3896307 -0.149862E+00 0.743E-01 0.03 1.0 T 16 -110.3620768 0.275540E-01 0.964E-01 0.03 1.0 T 17 -110.3771907 -0.151139E-01 0.906E-01 0.03 1.0 T 18 -110.3793899 -0.219927E-02 0.903E-01 0.03 1.0 T 19 -110.3937073 -0.143174E-01 0.842E-01 0.03 1.0 T 20 -110.4083723 -0.146650E-01 0.726E-01 0.03 1.0 T 21 -110.4218664 -0.134941E-01 0.686E-01 0.04 1.0 T 22 -110.4254995 -0.363315E-02 0.620E-01 0.04 1.0 T 23 -110.4249045 0.595048E-03 0.622E-01 0.03 1.0 T 24 -110.4365748 -0.116703E-01 0.484E-01 0.04 1.0 T 25 -110.4445469 -0.797208E-02 0.362E-01 0.04 1.0 T 26 -110.4474397 -0.289284E-02 0.258E-01 0.03 1.0 T 27 -110.4513831 -0.394338E-02 0.131E-01 0.03 1.0 T 28 -110.4514045 -0.214311E-04 0.133E-01 0.03 1.0 T 29 -110.4518235 -0.419022E-03 0.112E-01 0.03 1.0 T 30 -110.4513436 0.479980E-03 0.124E-01 0.03 1.0 T 31 -110.4518293 -0.485754E-03 0.105E-01 0.03 1.0 T 32 -110.4524788 -0.649531E-03 0.715E-02 0.03 1.0 T 33 -110.4526927 -0.213896E-03 0.541E-02 0.03 1.0 T 34 -110.4528124 -0.119683E-03 0.396E-02 0.03 1.0 T 35 -110.4528204 -0.800161E-05 0.376E-02 0.03 1.0 T 36 -110.4528203 0.825912E-07 0.357E-02 0.03 1.0 T 37 -110.4528476 -0.273114E-04 0.303E-02 0.03 1.0 T 38 -110.4529079 -0.602421E-04 0.196E-02 0.03 1.0 T 39 -110.4529212 -0.133178E-04 0.152E-02 0.03 1.0 T 40 -110.4529238 -0.259909E-05 0.136E-02 0.03 1.0 T 41 -110.4529254 -0.161503E-05 0.128E-02 0.03 1.1 T 42 -110.4529291 -0.368486E-05 0.114E-02 0.03 1.2 T 43 -110.4529321 -0.300942E-05 0.980E-03 0.03 1.4 T 44 -110.4529334 -0.123921E-05 0.885E-03 0.03 1.6 T 45 -110.4529355 -0.218113E-05 0.718E-03 0.03 2.0 T 46 -110.4529370 -0.149222E-05 0.563E-03 0.03 2.5 T 47 -110.4529382 -0.116477E-05 0.421E-03 0.03 3.4 T 48 -110.4529392 -0.991037E-06 0.243E-03 0.03 5.8 T 49 -110.4529393 -0.137879E-06 0.208E-03 0.03 6.8 T 50 -110.4529395 -0.209992E-06 0.148E-03 0.03 9.5 T 51 -110.4529397 -0.130053E-06 0.858E-04 0.03 16.5 T 52 -110.4529397 -0.545920E-07 0.382E-04 0.03 37.0 T SCC iter. ... 0 min, 1.517 sec gradient ... 0 min, 0.177 sec * total energy : -110.4160449 Eh change 0.1772811E-02 Eh gradient norm : 0.0055937 Eh/α predicted -0.2529554E-03 (-114.27%) displ. norm : 0.6262775 α lambda -0.1981033E-02 maximum displ.: 0.2103236 α in ANC's #23, #35, #18, ... ........................................................................ .............................. CYCLE 186 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.3490663 -0.110349E+03 0.105E+00 0.02 0.0 T 2 -101.1723223 0.917674E+01 0.955E+00 0.04 1.0 T 3 -107.3908806 -0.621856E+01 0.471E+00 0.13 1.0 T 4 -105.8840041 0.150688E+01 0.623E+00 0.06 1.0 T 5 -109.0786102 -0.319461E+01 0.399E+00 0.07 1.0 T 6 -108.7873307 0.291280E+00 0.410E+00 0.02 1.0 T 7 -106.3897047 0.239763E+01 0.616E+00 0.04 1.0 T 8 -110.0611229 -0.367142E+01 0.240E+00 0.02 1.0 T 9 -109.8610306 0.200092E+00 0.234E+00 0.00 1.0 T 10 -109.6634681 0.197563E+00 0.277E+00 0.03 1.0 T 11 -110.0846465 -0.421178E+00 0.180E+00 0.02 1.0 T 12 -110.0908655 -0.621897E-02 0.181E+00 0.04 1.0 T 13 -110.3256145 -0.234749E+00 0.128E+00 0.05 1.0 T 14 -110.3292759 -0.366131E-02 0.118E+00 0.02 1.0 T 15 -110.2912565 0.380194E-01 0.116E+00 0.03 1.0 T 16 -110.3616230 -0.703665E-01 0.961E-01 0.03 1.0 T 17 -110.3944184 -0.327954E-01 0.712E-01 0.04 1.0 T 18 -110.4075524 -0.131341E-01 0.652E-01 0.04 1.0 T 19 -110.4103359 -0.278348E-02 0.632E-01 0.04 1.0 T 20 -110.3889189 0.214170E-01 0.768E-01 0.03 1.0 T 21 -110.3907191 -0.180018E-02 0.727E-01 0.03 1.0 T 22 -110.3678588 0.228604E-01 0.842E-01 0.03 1.0 T 23 -110.3831827 -0.153239E-01 0.754E-01 0.03 1.0 T 24 -110.4088843 -0.257016E-01 0.583E-01 0.03 1.0 T 25 -110.4292127 -0.203284E-01 0.406E-01 0.03 1.0 T 26 -110.4335812 -0.436851E-02 0.345E-01 0.03 1.0 T 27 -110.4346707 -0.108953E-02 0.328E-01 0.03 1.0 T 28 -110.4364930 -0.182229E-02 0.298E-01 0.03 1.0 T 29 -110.4416839 -0.519090E-02 0.202E-01 0.03 1.0 T 30 -110.4445680 -0.288412E-02 0.125E-01 0.03 1.0 T 31 -110.4460374 -0.146942E-02 0.592E-02 0.03 1.0 T 32 -110.4461908 -0.153388E-03 0.472E-02 0.03 1.0 T 33 -110.4461756 0.152485E-04 0.468E-02 0.03 1.0 T 34 -110.4461040 0.715644E-04 0.520E-02 0.03 1.0 T 35 -110.4460848 0.192314E-04 0.492E-02 0.03 1.0 T 36 -110.4460071 0.776463E-04 0.569E-02 0.03 1.0 T 37 -110.4461229 -0.115768E-03 0.463E-02 0.03 1.0 T 38 -110.4461622 -0.393028E-04 0.416E-02 0.03 1.0 T 39 -110.4461745 -0.123224E-04 0.407E-02 0.03 1.0 T 40 -110.4462170 -0.424857E-04 0.348E-02 0.03 1.0 T 41 -110.4462317 -0.147233E-04 0.325E-02 0.03 1.0 T 42 -110.4462156 0.161415E-04 0.330E-02 0.03 1.0 T 43 -110.4462530 -0.374669E-04 0.245E-02 0.03 1.0 T 44 -110.4462941 -0.410546E-04 0.139E-02 0.03 1.0 T 45 -110.4463045 -0.103906E-04 0.973E-03 0.03 1.5 T 46 -110.4462960 0.845441E-05 0.125E-02 0.03 1.1 T 47 -110.4462983 -0.228935E-05 0.113E-02 0.03 1.2 T 48 -110.4463012 -0.285992E-05 0.980E-03 0.03 1.4 T 49 -110.4463060 -0.477068E-05 0.684E-03 0.03 2.1 T 50 -110.4463082 -0.220193E-05 0.475E-03 0.03 3.0 T 51 -110.4463089 -0.710109E-06 0.352E-03 0.03 4.0 T 52 -110.4463095 -0.643000E-06 0.227E-03 0.03 6.2 T 53 -110.4463099 -0.371149E-06 0.114E-03 0.03 12.4 T 54 -110.4463099 -0.647303E-07 0.775E-04 0.03 18.3 T 55 -110.4463100 -0.378193E-07 0.471E-04 0.03 30.1 T SCC iter. ... 0 min, 1.461 sec gradient ... 0 min, 0.155 sec * total energy : -110.4091851 Eh change 0.6859760E-02 Eh gradient norm : 0.0044625 Eh/α predicted -0.1379316E-02 (-120.11%) displ. norm : 0.5954166 α lambda -0.1176303E-02 maximum displ.: 0.2128254 α in ANC's #23, #18, #35, ... ........................................................................ .............................. CYCLE 187 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.3842304 -0.110384E+03 0.800E-01 0.03 0.0 T 2 -102.0214698 0.836276E+01 0.905E+00 0.12 1.0 T 3 -107.5653558 -0.554389E+01 0.431E+00 0.08 1.0 T 4 -108.9083956 -0.134304E+01 0.366E+00 0.04 1.0 T 5 -108.3959298 0.512466E+00 0.409E+00 0.02 1.0 T 6 -110.1104062 -0.171448E+01 0.168E+00 0.01 1.0 T 7 -109.8616989 0.248707E+00 0.263E+00 0.00 1.0 T 8 -108.7297120 0.113199E+01 0.395E+00 0.05 1.0 T 9 -109.2269453 -0.497233E+00 0.326E+00 0.01 1.0 T 10 -110.0846841 -0.857739E+00 0.191E+00 0.01 1.0 T 11 -110.1989271 -0.114243E+00 0.144E+00 0.02 1.0 T 12 -110.2255266 -0.265995E-01 0.134E+00 0.02 1.0 T 13 -110.2633312 -0.378046E-01 0.136E+00 0.03 1.0 T 14 -110.2725295 -0.919832E-02 0.118E+00 0.04 1.0 T 15 -110.2143312 0.581983E-01 0.135E+00 0.02 1.0 T 16 -110.2599264 -0.455953E-01 0.120E+00 0.03 1.0 T 17 -110.3339051 -0.739786E-01 0.948E-01 0.04 1.0 T 18 -110.3812378 -0.473327E-01 0.680E-01 0.04 1.0 T 19 -110.4291837 -0.479460E-01 0.333E-01 0.04 1.0 T 20 -110.4312272 -0.204352E-02 0.304E-01 0.04 1.0 T 21 -110.4333187 -0.209148E-02 0.276E-01 0.04 1.0 T 22 -110.4315733 0.174540E-02 0.314E-01 0.04 1.0 T 23 -110.4264043 0.516903E-02 0.380E-01 0.04 1.0 T 24 -110.4189435 0.746083E-02 0.443E-01 0.04 1.0 T 25 -110.4234426 -0.449915E-02 0.395E-01 0.04 1.0 T 26 -110.4188546 0.458806E-02 0.428E-01 0.03 1.0 T 27 -110.4236387 -0.478409E-02 0.380E-01 0.03 1.0 T 28 -110.4261196 -0.248100E-02 0.340E-01 0.03 1.0 T 29 -110.4298359 -0.371627E-02 0.279E-01 0.03 1.0 T 30 -110.4325209 -0.268503E-02 0.232E-01 0.03 1.0 T 31 -110.4348758 -0.235487E-02 0.179E-01 0.03 1.0 T 32 -110.4357461 -0.870269E-03 0.156E-01 0.03 1.0 T 33 -110.4363461 -0.600016E-03 0.136E-01 0.03 1.0 T 34 -110.4376602 -0.131413E-02 0.832E-02 0.03 1.0 T 35 -110.4383552 -0.694939E-03 0.316E-02 0.03 1.0 T 36 -110.4383354 0.198127E-04 0.340E-02 0.03 1.0 T 37 -110.4384196 -0.842354E-04 0.211E-02 0.03 1.0 T 38 -110.4384533 -0.337403E-04 0.132E-02 0.03 1.1 T 39 -110.4384550 -0.171883E-05 0.133E-02 0.03 1.1 T 40 -110.4384684 -0.133260E-04 0.809E-03 0.03 1.7 T 41 -110.4384742 -0.581210E-05 0.327E-03 0.03 4.3 T 42 -110.4384689 0.529188E-05 0.680E-03 0.03 2.1 T 43 -110.4384742 -0.526963E-05 0.282E-03 0.03 5.0 T 44 -110.4384748 -0.665141E-06 0.204E-03 0.03 6.9 T 45 -110.4384749 -0.281418E-07 0.188E-03 0.03 7.5 T 46 -110.4384748 0.728917E-07 0.196E-03 0.03 7.2 T 47 -110.4384751 -0.327754E-06 0.742E-04 0.03 19.1 T 48 -110.4384751 -0.203306E-07 0.577E-04 0.03 24.5 T SCC iter. ... 0 min, 1.434 sec gradient ... 0 min, 0.284 sec * total energy : -110.4011473 Eh change 0.8037799E-02 Eh gradient norm : 0.0058209 Eh/α predicted -0.7966831E-03 (-109.91%) displ. norm : 0.6290556 α lambda -0.1057998E-02 maximum displ.: 0.2334577 α in ANC's #23, #18, #36, ... ........................................................................ .............................. CYCLE 188 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.3882122 -0.110388E+03 0.748E-01 0.03 0.0 T 2 -102.1892721 0.819894E+01 0.878E+00 0.13 1.0 T 3 -106.8808503 -0.469158E+01 0.474E+00 0.05 1.0 T 4 -110.1807444 -0.329989E+01 0.164E+00 0.04 1.0 T 5 -108.2273260 0.195342E+01 0.534E+00 0.03 1.0 T 6 -105.7020233 0.252530E+01 0.614E+00 0.02 1.0 T 7 -109.6941315 -0.399211E+01 0.215E+00 0.01 1.0 T 8 -109.9776121 -0.283481E+00 0.196E+00 0.01 1.0 T 9 -109.2277041 0.749908E+00 0.318E+00 0.02 1.0 T 10 -110.0526637 -0.824960E+00 0.187E+00 0.01 1.0 T 11 -110.1943439 -0.141680E+00 0.148E+00 0.00 1.0 T 12 -110.2848394 -0.904955E-01 0.118E+00 0.04 1.0 T 13 -110.2572532 0.275862E-01 0.124E+00 0.04 1.0 T 14 -110.2112914 0.459618E-01 0.135E+00 0.03 1.0 T 15 -110.2678654 -0.565740E-01 0.116E+00 0.03 1.0 T 16 -110.3877900 -0.119925E+00 0.652E-01 0.04 1.0 T 17 -110.3773965 0.103934E-01 0.719E-01 0.04 1.0 T 18 -110.3921414 -0.147448E-01 0.614E-01 0.05 1.0 T 19 -110.4059315 -0.137901E-01 0.525E-01 0.04 1.0 T 20 -110.4017660 0.416555E-02 0.550E-01 0.04 1.0 T 21 -110.3891563 0.126097E-01 0.614E-01 0.04 1.0 T 22 -110.3847531 0.440322E-02 0.637E-01 0.04 1.0 T 23 -110.3997459 -0.149928E-01 0.524E-01 0.04 1.0 T 24 -110.4045244 -0.477854E-02 0.496E-01 0.04 1.0 T 25 -110.4036103 0.914146E-03 0.497E-01 0.04 1.0 T 26 -110.4100150 -0.640468E-02 0.442E-01 0.04 1.0 T 27 -110.4148429 -0.482796E-02 0.381E-01 0.04 1.0 T 28 -110.4159888 -0.114593E-02 0.358E-01 0.04 1.0 T 29 -110.4205718 -0.458299E-02 0.295E-01 0.04 1.0 T 30 -110.4226129 -0.204103E-02 0.257E-01 0.04 1.0 T 31 -110.4256577 -0.304488E-02 0.187E-01 0.04 1.0 T 32 -110.4276148 -0.195707E-02 0.124E-01 0.04 1.0 T 33 -110.4283956 -0.780788E-03 0.907E-02 0.04 1.0 T 34 -110.4288603 -0.464683E-03 0.616E-02 0.03 1.0 T 35 -110.4291620 -0.301706E-03 0.329E-02 0.03 1.0 T 36 -110.4291585 0.350434E-05 0.315E-02 0.03 1.0 T 37 -110.4289719 0.186616E-03 0.563E-02 0.03 1.0 T 38 -110.4290416 -0.696913E-04 0.463E-02 0.03 1.0 T 39 -110.4291559 -0.114350E-03 0.309E-02 0.03 1.0 T 40 -110.4291905 -0.345697E-04 0.252E-02 0.03 1.0 T 41 -110.4292209 -0.304118E-04 0.168E-02 0.03 1.0 T 42 -110.4292381 -0.171606E-04 0.979E-03 0.03 1.4 T 43 -110.4292440 -0.596645E-05 0.544E-03 0.03 2.6 T 44 -110.4292456 -0.156904E-05 0.326E-03 0.03 4.3 T 45 -110.4292461 -0.503236E-06 0.235E-03 0.03 6.0 T 46 -110.4292464 -0.344422E-06 0.941E-04 0.03 15.0 T 47 -110.4292464 -0.525004E-08 0.876E-04 0.03 16.1 T SCC iter. ... 0 min, 1.542 sec gradient ... 0 min, 0.156 sec * total energy : -110.3918046 Eh change 0.9342674E-02 Eh gradient norm : 0.0062663 Eh/α predicted -0.7383303E-03 (-107.90%) displ. norm : 0.6282570 α lambda -0.1044236E-02 maximum displ.: 0.2370341 α in ANC's #23, #18, #27, ... ........................................................................ .............................. CYCLE 189 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.3799136 -0.110380E+03 0.831E-01 0.03 0.0 T 2 -102.3954927 0.798442E+01 0.685E+00 0.09 1.0 T 3 -105.6234154 -0.322792E+01 0.717E+00 0.04 1.0 T 4 -108.2007083 -0.257729E+01 0.439E+00 0.08 1.0 T 5 -109.7314884 -0.153078E+01 0.242E+00 0.02 1.0 T 6 -108.0446342 0.168685E+01 0.461E+00 0.02 1.0 T 7 -107.5527380 0.491896E+00 0.525E+00 0.01 1.0 T 8 -110.1151233 -0.256239E+01 0.197E+00 0.05 1.0 T 9 -109.0041370 0.111099E+01 0.371E+00 0.02 1.0 T 10 -109.8441307 -0.839994E+00 0.217E+00 0.00 1.0 T 11 -110.1021421 -0.258011E+00 0.173E+00 0.04 1.0 T 12 -110.2309793 -0.128837E+00 0.139E+00 0.03 1.0 T 13 -110.1528683 0.781110E-01 0.157E+00 0.03 1.0 T 14 -110.2616465 -0.108778E+00 0.114E+00 0.02 1.0 T 15 -110.2949324 -0.332859E-01 0.116E+00 0.02 1.0 T 16 -110.3422831 -0.473506E-01 0.991E-01 0.04 1.0 T 17 -110.3504454 -0.816235E-02 0.939E-01 0.04 1.0 T 18 -110.3440239 0.642153E-02 0.954E-01 0.04 1.0 T 19 -110.3440994 -0.755507E-04 0.883E-01 0.03 1.0 T 20 -110.3457745 -0.167504E-02 0.853E-01 0.02 1.0 T 21 -110.3853283 -0.395539E-01 0.654E-01 0.02 1.0 T 22 -110.3945415 -0.921319E-02 0.587E-01 0.03 1.0 T 23 -110.3904797 0.406181E-02 0.596E-01 0.02 1.0 T 24 -110.3753594 0.151203E-01 0.659E-01 0.02 1.0 T 25 -110.3834004 -0.804102E-02 0.605E-01 0.02 1.0 T 26 -110.3770035 0.639694E-02 0.643E-01 0.02 1.0 T 27 -110.3757743 0.122918E-02 0.649E-01 0.02 1.0 T 28 -110.3959728 -0.201985E-01 0.521E-01 0.03 1.0 T 29 -110.4146261 -0.186532E-01 0.354E-01 0.03 1.0 T 30 -110.4208067 -0.618068E-02 0.255E-01 0.03 1.0 T 31 -110.4210604 -0.253665E-03 0.225E-01 0.03 1.0 T 32 -110.4205136 0.546839E-03 0.225E-01 0.03 1.0 T 33 -110.4229067 -0.239308E-02 0.170E-01 0.03 1.0 T 34 -110.4249617 -0.205506E-02 0.948E-02 0.03 1.0 T 35 -110.4253806 -0.418877E-03 0.616E-02 0.03 1.0 T 36 -110.4255211 -0.140555E-03 0.479E-02 0.03 1.0 T 37 -110.4255014 0.197577E-04 0.461E-02 0.03 1.0 T 38 -110.4255178 -0.163775E-04 0.464E-02 0.03 1.0 T 39 -110.4256956 -0.177884E-03 0.177E-02 0.03 1.0 T 40 -110.4257209 -0.252023E-04 0.832E-03 0.03 1.7 T 41 -110.4257218 -0.924857E-06 0.670E-03 0.03 2.1 T 42 -110.4257204 0.141163E-05 0.665E-03 0.03 2.1 T 43 -110.4257214 -0.989282E-06 0.489E-03 0.03 2.9 T 44 -110.4257226 -0.128596E-05 0.359E-03 0.03 3.9 T 45 -110.4257229 -0.213148E-06 0.331E-03 0.03 4.3 T 46 -110.4257231 -0.270269E-06 0.227E-03 0.03 6.2 T 47 -110.4257232 -0.989694E-07 0.161E-03 0.03 8.8 T 48 -110.4257234 -0.179329E-06 0.898E-04 0.03 15.7 T 49 -110.4257234 0.249890E-07 0.988E-04 0.03 14.3 T SCC iter. ... 0 min, 2.822 sec gradient ... 0 min, 0.155 sec * total energy : -110.3881441 Eh change 0.3660518E-02 Eh gradient norm : 0.0061021 Eh/α predicted -0.7282038E-03 (-119.89%) displ. norm : 0.1484265 α lambda -0.4994452E-03 maximum displ.: 0.0459273 α in ANC's #29, #21, #8, ... ........................................................................ .............................. CYCLE 190 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.4149629 -0.110415E+03 0.423E-01 0.03 0.0 T 2 -104.8741099 0.554085E+01 0.686E+00 0.04 1.0 T 3 -108.4625354 -0.358843E+01 0.376E+00 0.02 1.0 T 4 -110.2053493 -0.174281E+01 0.148E+00 0.01 1.0 T 5 -107.9546461 0.225070E+01 0.454E+00 0.03 1.0 T 6 -109.1238669 -0.116922E+01 0.305E+00 0.04 1.0 T 7 -109.8628237 -0.738957E+00 0.238E+00 0.02 1.0 T 8 -110.2851865 -0.422363E+00 0.116E+00 0.02 1.0 T 9 -110.2488473 0.363392E-01 0.132E+00 0.01 1.0 T 10 -110.1750046 0.738427E-01 0.161E+00 0.01 1.0 T 11 -110.1318557 0.431489E-01 0.174E+00 0.01 1.0 T 12 -110.1205893 0.112664E-01 0.171E+00 0.01 1.0 T 13 -110.3427412 -0.222152E+00 0.818E-01 0.01 1.0 T 14 -110.3349132 0.782801E-02 0.984E-01 0.03 1.0 T 15 -110.3828195 -0.479063E-01 0.700E-01 0.03 1.0 T 16 -110.4053870 -0.225675E-01 0.510E-01 0.03 1.0 T 17 -110.4110796 -0.569266E-02 0.412E-01 0.03 1.0 T 18 -110.4190416 -0.796194E-02 0.290E-01 0.03 1.0 T 19 -110.4211394 -0.209782E-02 0.258E-01 0.03 1.0 T 20 -110.4245652 -0.342587E-02 0.179E-01 0.03 1.0 T 21 -110.4232406 0.132459E-02 0.210E-01 0.03 1.0 T 22 -110.4229341 0.306597E-03 0.215E-01 0.04 1.0 T 23 -110.4227886 0.145429E-03 0.218E-01 0.04 1.0 T 24 -110.4221599 0.628746E-03 0.219E-01 0.04 1.0 T 25 -110.4254818 -0.332190E-02 0.142E-01 0.03 1.0 T 26 -110.4191317 0.635012E-02 0.279E-01 0.03 1.0 T 27 -110.4163943 0.273732E-02 0.314E-01 0.03 1.0 T 28 -110.4218540 -0.545972E-02 0.225E-01 0.03 1.0 T 29 -110.4261849 -0.433088E-02 0.108E-01 0.03 1.0 T 30 -110.4273315 -0.114656E-02 0.261E-02 0.03 1.0 T 31 -110.4273451 -0.136509E-04 0.215E-02 0.03 1.0 T 32 -110.4273382 0.699409E-05 0.189E-02 0.03 1.0 T 33 -110.4273696 -0.314144E-04 0.958E-03 0.03 1.5 T 34 -110.4273785 -0.895660E-05 0.657E-03 0.03 2.2 T 35 -110.4273675 0.110485E-04 0.110E-02 0.03 1.3 T 36 -110.4273771 -0.959928E-05 0.582E-03 0.03 2.4 T 37 -110.4273793 -0.223933E-05 0.402E-03 0.03 3.5 T 38 -110.4273793 0.553209E-07 0.428E-03 0.03 3.3 T 39 -110.4273774 0.188205E-05 0.548E-03 0.03 2.6 T 40 -110.4273778 -0.383786E-06 0.515E-03 0.03 2.7 T 41 -110.4273799 -0.212312E-05 0.310E-03 0.03 4.6 T 42 -110.4273806 -0.713091E-06 0.164E-03 0.03 8.6 T 43 -110.4273807 -0.650290E-07 0.138E-03 0.03 10.2 T 44 -110.4273808 -0.153060E-06 0.774E-04 0.03 18.3 T 45 -110.4273809 -0.624899E-07 0.238E-04 0.03 59.5 T SCC iter. ... 0 min, 1.237 sec gradient ... 0 min, 0.155 sec * total energy : -110.3899240 Eh change -0.1779859E-02 Eh gradient norm : 0.0048708 Eh/α predicted -0.2552306E-03 ( -85.66%) displ. norm : 0.4410031 α lambda -0.1044926E-02 maximum displ.: 0.1355156 α in ANC's #21, #8, #29, ... ........................................................................ .............................. CYCLE 191 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.3583808 -0.110358E+03 0.998E-01 0.01 0.0 T 2 -98.3307323 0.120276E+02 0.959E+00 0.10 1.0 T 3 -106.4859125 -0.815518E+01 0.548E+00 0.07 1.0 T 4 -109.0681291 -0.258222E+01 0.372E+00 0.02 1.0 T 5 -105.8682865 0.319984E+01 0.620E+00 0.07 1.0 T 6 -109.2877453 -0.341946E+01 0.291E+00 0.02 1.0 T 7 -108.9905991 0.297146E+00 0.369E+00 0.03 1.0 T 8 -109.2926732 -0.302074E+00 0.311E+00 0.06 1.0 T 9 -109.6626100 -0.369937E+00 0.278E+00 0.03 1.0 T 10 -109.5570548 0.105555E+00 0.265E+00 0.04 1.0 T 11 -110.1771663 -0.620112E+00 0.152E+00 0.00 1.0 T 12 -110.2150280 -0.378617E-01 0.151E+00 0.02 1.0 T 13 -109.5132968 0.701731E+00 0.253E+00 0.03 1.0 T 14 -110.0573509 -0.544054E+00 0.175E+00 0.00 1.0 T 15 -109.9821374 0.752134E-01 0.184E+00 0.02 1.0 T 16 -110.2720878 -0.289950E+00 0.130E+00 0.00 1.0 T 17 -110.3887239 -0.116636E+00 0.724E-01 0.02 1.0 T 18 -110.3793403 0.938352E-02 0.775E-01 0.02 1.0 T 19 -110.4050860 -0.257456E-01 0.575E-01 0.02 1.0 T 20 -110.3933762 0.117098E-01 0.657E-01 0.02 1.0 T 21 -110.3967377 -0.336147E-02 0.633E-01 0.02 1.0 T 22 -110.4057339 -0.899621E-02 0.551E-01 0.02 1.0 T 23 -110.4160213 -0.102874E-01 0.436E-01 0.03 1.0 T 24 -110.4280720 -0.120507E-01 0.317E-01 0.03 1.0 T 25 -110.4298325 -0.176047E-02 0.293E-01 0.03 1.0 T 26 -110.4328313 -0.299883E-02 0.221E-01 0.03 1.0 T 27 -110.4308580 0.197330E-02 0.220E-01 0.03 1.0 T 28 -110.4322401 -0.138210E-02 0.201E-01 0.03 1.0 T 29 -110.4331239 -0.883815E-03 0.168E-01 0.03 1.0 T 30 -110.4322720 0.851925E-03 0.178E-01 0.03 1.0 T 31 -110.4324188 -0.146774E-03 0.171E-01 0.02 1.0 T 32 -110.4329899 -0.571148E-03 0.141E-01 0.02 1.0 T 33 -110.4344511 -0.146122E-02 0.844E-02 0.03 1.0 T 34 -110.4347362 -0.285103E-03 0.618E-02 0.03 1.0 T 35 -110.4346967 0.395558E-04 0.568E-02 0.03 1.0 T 36 -110.4347353 -0.386636E-04 0.502E-02 0.03 1.0 T 37 -110.4349003 -0.165002E-03 0.327E-02 0.02 1.0 T 38 -110.4349014 -0.101442E-05 0.250E-02 0.02 1.0 T 39 -110.4349382 -0.368060E-04 0.164E-02 0.02 1.0 T 40 -110.4349367 0.141693E-05 0.145E-02 0.02 1.0 T 41 -110.4349414 -0.461129E-05 0.110E-02 0.02 1.3 T 42 -110.4349439 -0.250643E-05 0.837E-03 0.02 1.7 T 43 -110.4349461 -0.219694E-05 0.581E-03 0.02 2.4 T 44 -110.4349459 0.172887E-06 0.500E-03 0.02 2.8 T 45 -110.4349465 -0.573725E-06 0.365E-03 0.02 3.9 T 46 -110.4349466 -0.139445E-06 0.343E-03 0.02 4.1 T 47 -110.4349470 -0.439431E-06 0.244E-03 0.02 5.8 T 48 -110.4349469 0.149989E-06 0.235E-03 0.02 6.0 T 49 -110.4349469 -0.612955E-07 0.208E-03 0.02 6.8 T 50 -110.4349471 -0.170144E-06 0.152E-03 0.02 9.3 T 51 -110.4349472 -0.121161E-06 0.940E-04 0.02 15.0 T 52 -110.4349473 -0.174036E-07 0.684E-04 0.02 20.7 T SCC iter. ... 0 min, 2.450 sec gradient ... 0 min, 0.159 sec * total energy : -110.3975995 Eh change -0.7675564E-02 Eh gradient norm : 0.0045156 Eh/α predicted -0.6240728E-03 ( -91.87%) displ. norm : 0.2796924 α lambda -0.4562795E-03 maximum displ.: 0.0855882 α in ANC's #21, #8, #24, ... ........................................................................ .............................. CYCLE 192 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.4113787 -0.110411E+03 0.551E-01 0.01 0.0 T 2 -102.5335348 0.787784E+01 0.829E+00 0.01 1.0 T 3 -107.3540554 -0.482052E+01 0.479E+00 0.04 1.0 T 4 -107.7422583 -0.388203E+00 0.470E+00 0.00 1.0 T 5 -109.3511032 -0.160884E+01 0.341E+00 0.02 1.0 T 6 -109.5936362 -0.242533E+00 0.255E+00 0.01 1.0 T 7 -109.9724310 -0.378795E+00 0.218E+00 0.01 1.0 T 8 -109.7419120 0.230519E+00 0.210E+00 0.03 1.0 T 9 -110.2757876 -0.533876E+00 0.126E+00 0.02 1.0 T 10 -110.0267831 0.249004E+00 0.169E+00 0.02 1.0 T 11 -110.0236430 0.314011E-02 0.174E+00 0.01 1.0 T 12 -109.9060864 0.117557E+00 0.195E+00 0.04 1.0 T 13 -109.7160040 0.190082E+00 0.234E+00 0.03 1.0 T 14 -110.2134064 -0.497402E+00 0.129E+00 0.01 1.0 T 15 -110.3383969 -0.124990E+00 0.907E-01 0.00 1.0 T 16 -110.3199765 0.184204E-01 0.958E-01 0.00 1.0 T 17 -110.3269268 -0.695027E-02 0.982E-01 0.00 1.0 T 18 -110.3720018 -0.450750E-01 0.753E-01 0.01 1.0 T 19 -110.3586876 0.133142E-01 0.780E-01 0.01 1.0 T 20 -110.3623808 -0.369326E-02 0.762E-01 0.01 1.0 T 21 -110.4026201 -0.402393E-01 0.514E-01 0.01 1.0 T 22 -110.4135522 -0.109321E-01 0.438E-01 0.01 1.0 T 23 -110.4312076 -0.176555E-01 0.247E-01 0.02 1.0 T 24 -110.4292632 0.194443E-02 0.266E-01 0.02 1.0 T 25 -110.4314002 -0.213702E-02 0.231E-01 0.02 1.0 T 26 -110.4318087 -0.408480E-03 0.224E-01 0.02 1.0 T 27 -110.4358505 -0.404175E-02 0.144E-01 0.02 1.0 T 28 -110.4376618 -0.181133E-02 0.104E-01 0.01 1.0 T 29 -110.4368745 0.787284E-03 0.140E-01 0.01 1.0 T 30 -110.4365877 0.286765E-03 0.150E-01 0.01 1.0 T 31 -110.4365150 0.727813E-04 0.153E-01 0.01 1.0 T 32 -110.4365054 0.954580E-05 0.154E-01 0.01 1.0 T 33 -110.4361818 0.323662E-03 0.160E-01 0.01 1.0 T 34 -110.4361803 0.144734E-05 0.160E-01 0.01 1.0 T 35 -110.4355857 0.594641E-03 0.170E-01 0.01 1.0 T 36 -110.4348144 0.771229E-03 0.184E-01 0.01 1.0 T 37 -110.4354607 -0.646225E-03 0.160E-01 0.01 1.0 T 38 -110.4375803 -0.211962E-02 0.824E-02 0.01 1.0 T 39 -110.4379800 -0.399679E-03 0.568E-02 0.01 1.0 T 40 -110.4380798 -0.998596E-04 0.458E-02 0.01 1.0 T 41 -110.4382637 -0.183826E-03 0.276E-02 0.01 1.0 T 42 -110.4383033 -0.396396E-04 0.202E-02 0.01 1.0 T 43 -110.4383356 -0.322621E-04 0.136E-02 0.01 1.0 T 44 -110.4383418 -0.621957E-05 0.983E-03 0.01 1.4 T 45 -110.4383518 -0.100321E-04 0.373E-03 0.01 3.8 T 46 -110.4383471 0.467983E-05 0.772E-03 0.01 1.8 T 47 -110.4383522 -0.507993E-05 0.171E-03 0.01 8.3 T 48 -110.4383517 0.509528E-06 0.252E-03 0.01 5.6 T 49 -110.4383523 -0.578320E-06 0.128E-03 0.01 11.1 T 50 -110.4383524 -0.109172E-06 0.708E-04 0.01 20.0 T 51 -110.4383524 -0.229864E-07 0.513E-04 0.01 27.6 T SCC iter. ... 0 min, 1.277 sec gradient ... 0 min, 0.159 sec * total energy : -110.4011522 Eh change -0.3552652E-02 Eh gradient norm : 0.0047596 Eh/α predicted -0.2459886E-03 ( -93.08%) displ. norm : 0.4931364 α lambda -0.5728513E-03 maximum displ.: 0.1626048 α in ANC's #8, #21, #18, ... ........................................................................ .............................. CYCLE 193 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.4011229 -0.110401E+03 0.705E-01 0.01 0.0 T 2 -103.5114454 0.688968E+01 0.865E+00 0.00 1.0 T 3 -107.0216387 -0.351019E+01 0.476E+00 0.04 1.0 T 4 -108.3448393 -0.132320E+01 0.429E+00 0.02 1.0 T 5 -109.6512970 -0.130646E+01 0.264E+00 0.02 1.0 T 6 -108.7963321 0.854965E+00 0.410E+00 0.04 1.0 T 7 -108.8109901 -0.146580E-01 0.316E+00 0.03 1.0 T 8 -109.3532275 -0.542237E+00 0.312E+00 0.02 1.0 T 9 -109.9713160 -0.618088E+00 0.199E+00 0.00 1.0 T 10 -109.7708888 0.200427E+00 0.221E+00 0.03 1.0 T 11 -110.1971544 -0.426266E+00 0.137E+00 0.00 1.0 T 12 -110.4068122 -0.209658E+00 0.787E-01 0.01 1.0 T 13 -110.4220784 -0.152662E-01 0.695E-01 0.00 1.0 T 14 -110.4194746 0.260379E-02 0.687E-01 0.00 1.0 T 15 -110.4225987 -0.312417E-02 0.659E-01 0.00 1.0 T 16 -110.4046073 0.179915E-01 0.665E-01 0.01 1.0 T 17 -110.3708601 0.337471E-01 0.760E-01 0.00 1.0 T 18 -110.3653410 0.551908E-02 0.741E-01 0.01 1.0 T 19 -110.3270866 0.382544E-01 0.940E-01 0.00 1.0 T 20 -110.4040400 -0.769534E-01 0.535E-01 0.00 1.0 T 21 -110.4284847 -0.244446E-01 0.329E-01 0.00 1.0 T 22 -110.4352320 -0.674736E-02 0.210E-01 0.00 1.0 T 23 -110.4323922 0.283982E-02 0.246E-01 0.00 1.0 T 24 -110.4307670 0.162522E-02 0.265E-01 0.00 1.0 T 25 -110.4263731 0.439387E-02 0.326E-01 0.00 1.0 T 26 -110.4338108 -0.743773E-02 0.212E-01 0.00 1.0 T 27 -110.4384504 -0.463960E-02 0.827E-02 0.00 1.0 T 28 -110.4376814 0.769065E-03 0.116E-01 0.00 1.0 T 29 -110.4378137 -0.132316E-03 0.121E-01 0.00 1.0 T 30 -110.4383219 -0.508202E-03 0.931E-02 0.00 1.0 T 31 -110.4388888 -0.566956E-03 0.668E-02 0.00 1.0 T 32 -110.4387578 0.131019E-03 0.680E-02 0.00 1.0 T 33 -110.4392030 -0.445174E-03 0.380E-02 0.00 1.0 T 34 -110.4392830 -0.799882E-04 0.309E-02 0.00 1.0 T 35 -110.4393744 -0.913898E-04 0.127E-02 0.00 1.1 T 36 -110.4393833 -0.893233E-05 0.866E-03 0.00 1.6 T 37 -110.4393884 -0.508944E-05 0.668E-03 0.00 2.1 T 38 -110.4393898 -0.135974E-05 0.575E-03 0.00 2.5 T 39 -110.4393927 -0.297109E-05 0.298E-03 0.00 4.7 T 40 -110.4393773 0.154287E-04 0.111E-02 0.00 1.3 T 41 -110.4393865 -0.922661E-05 0.761E-03 0.00 1.9 T 42 -110.4393926 -0.610580E-05 0.322E-03 0.00 4.4 T 43 -110.4393935 -0.880015E-06 0.141E-03 0.00 10.0 T 44 -110.4393933 0.222017E-06 0.182E-03 0.00 7.8 T 45 -110.4393935 -0.158043E-06 0.137E-03 0.00 10.3 T 46 -110.4393937 -0.236819E-06 0.227E-04 0.00 62.3 T 47 -110.4393937 0.892598E-09 0.225E-04 0.00 62.9 T SCC iter. ... 0 min, 1.145 sec gradient ... 0 min, 0.159 sec * total energy : -110.4023675 Eh change -0.1215360E-02 Eh gradient norm : 0.0049834 Eh/α predicted -0.3560903E-03 ( -70.70%) displ. norm : 0.3398065 α lambda -0.5536822E-03 maximum displ.: 0.0973788 α in ANC's #8, #35, #24, ... ........................................................................ .............................. CYCLE 194 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.3791120 -0.110379E+03 0.879E-01 0.03 0.0 T 2 -103.1428868 0.723623E+01 0.829E+00 0.05 1.0 T 3 -105.8321210 -0.268923E+01 0.744E+00 0.00 1.0 T 4 -109.9084363 -0.407632E+01 0.238E+00 0.03 1.0 T 5 -107.8983092 0.201013E+01 0.492E+00 0.03 1.0 T 6 -109.1785326 -0.128022E+01 0.362E+00 0.02 1.0 T 7 -109.6021090 -0.423576E+00 0.283E+00 0.02 1.0 T 8 -109.2210356 0.381073E+00 0.348E+00 0.02 1.0 T 9 -107.6894279 0.153161E+01 0.496E+00 0.00 1.0 T 10 -110.2632162 -0.257379E+01 0.162E+00 0.02 1.0 T 11 -109.1576357 0.110558E+01 0.309E+00 0.02 1.0 T 12 -109.4050432 -0.247407E+00 0.265E+00 0.03 1.0 T 13 -109.7448386 -0.339795E+00 0.222E+00 0.02 1.0 T 14 -110.1069498 -0.362111E+00 0.162E+00 0.03 1.0 T 15 -110.2781033 -0.171154E+00 0.116E+00 0.02 1.0 T 16 -110.2619776 0.161257E-01 0.114E+00 0.00 1.0 T 17 -110.2965260 -0.345484E-01 0.950E-01 0.00 1.0 T 18 -110.4270196 -0.130494E+00 0.327E-01 0.01 1.0 T 19 -110.4278215 -0.801842E-03 0.312E-01 0.02 1.0 T 20 -110.4324583 -0.463681E-02 0.218E-01 0.01 1.0 T 21 -110.4324526 0.565216E-05 0.206E-01 0.01 1.0 T 22 -110.4324314 0.211919E-04 0.201E-01 0.01 1.0 T 23 -110.4340241 -0.159266E-02 0.156E-01 0.01 1.0 T 24 -110.4347236 -0.699525E-03 0.116E-01 0.01 1.0 T 25 -110.4332989 0.142466E-02 0.151E-01 0.01 1.0 T 26 -110.4315491 0.174983E-02 0.182E-01 0.01 1.0 T 27 -110.4318910 -0.341937E-03 0.175E-01 0.01 1.0 T 28 -110.4303132 0.157782E-02 0.204E-01 0.01 1.0 T 29 -110.4325022 -0.218897E-02 0.155E-01 0.01 1.0 T 30 -110.4347566 -0.225436E-02 0.902E-02 0.01 1.0 T 31 -110.4354953 -0.738712E-03 0.507E-02 0.01 1.0 T 32 -110.4356153 -0.120026E-03 0.379E-02 0.01 1.0 T 33 -110.4356243 -0.904451E-05 0.336E-02 0.01 1.0 T 34 -110.4357086 -0.842265E-04 0.210E-02 0.01 1.0 T 35 -110.4356666 0.419201E-04 0.290E-02 0.01 1.0 T 36 -110.4356888 -0.221572E-04 0.255E-02 0.01 1.0 T 37 -110.4357236 -0.347979E-04 0.155E-02 0.01 1.0 T 38 -110.4357214 0.219023E-05 0.138E-02 0.01 1.0 T 39 -110.4357281 -0.669375E-05 0.117E-02 0.01 1.2 T 40 -110.4357384 -0.103315E-04 0.966E-03 0.01 1.5 T 41 -110.4357361 0.232272E-05 0.116E-02 0.01 1.2 T 42 -110.4357276 0.855784E-05 0.163E-02 0.01 1.0 T 43 -110.4357277 -0.175333E-06 0.163E-02 0.01 1.0 T 44 -110.4357277 0.257111E-07 0.162E-02 0.01 1.0 T 45 -110.4357278 -0.146384E-06 0.162E-02 0.01 1.0 T 46 -110.4357277 0.142676E-06 0.162E-02 0.01 1.0 T 47 -110.4357286 -0.925495E-06 0.154E-02 0.01 1.0 T 48 -110.4357270 0.163381E-05 0.153E-02 0.01 1.0 T 49 -110.4357160 0.110176E-04 0.165E-02 0.01 1.0 T 50 -110.4357339 -0.178993E-04 0.812E-03 0.01 1.7 T 51 -110.4357386 -0.474716E-05 0.354E-03 0.01 4.0 T 52 -110.4357391 -0.452105E-06 0.172E-03 0.01 8.2 T 53 -110.4357394 -0.342417E-06 0.433E-04 0.01 32.6 T 54 -110.4357394 -0.717101E-08 0.285E-04 0.01 49.6 T SCC iter. ... 0 min, 2.746 sec gradient ... 0 min, 0.154 sec * total energy : -110.3988472 Eh change 0.3520367E-02 Eh gradient norm : 0.0045861 Eh/α predicted -0.3088059E-03 (-108.77%) displ. norm : 0.3170938 α lambda -0.3603974E-03 maximum displ.: 0.0952237 α in ANC's #27, #9, #8, ... ........................................................................ .............................. CYCLE 195 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.3638779 -0.110364E+03 0.819E-01 0.03 0.0 T 2 -102.8406132 0.752326E+01 0.796E+00 0.13 1.0 T 3 -107.7999936 -0.495938E+01 0.475E+00 0.02 1.0 T 4 -109.1647905 -0.136480E+01 0.413E+00 0.05 1.0 T 5 -108.5625692 0.602221E+00 0.338E+00 0.05 1.0 T 6 -109.0988481 -0.536279E+00 0.364E+00 0.01 1.0 T 7 -109.3026012 -0.203753E+00 0.259E+00 0.03 1.0 T 8 -109.6478647 -0.345263E+00 0.304E+00 0.00 1.0 T 9 -109.1833763 0.464488E+00 0.308E+00 0.03 1.0 T 10 -110.0514226 -0.868046E+00 0.184E+00 0.01 1.0 T 11 -110.0658198 -0.143972E-01 0.193E+00 0.01 1.0 T 12 -109.9877084 0.781113E-01 0.208E+00 0.01 1.0 T 13 -109.9901110 -0.240259E-02 0.196E+00 0.02 1.0 T 14 -110.2173245 -0.227213E+00 0.129E+00 0.02 1.0 T 15 -110.3579049 -0.140580E+00 0.818E-01 0.02 1.0 T 16 -110.3649604 -0.705548E-02 0.796E-01 0.02 1.0 T 17 -110.3724240 -0.746364E-02 0.760E-01 0.02 1.0 T 18 -110.3993527 -0.269287E-01 0.575E-01 0.02 1.0 T 19 -110.4095552 -0.102025E-01 0.506E-01 0.02 1.0 T 20 -110.4252376 -0.156824E-01 0.293E-01 0.02 1.0 T 21 -110.4170541 0.818349E-02 0.361E-01 0.02 1.0 T 22 -110.4061780 0.108762E-01 0.435E-01 0.02 1.0 T 23 -110.3825298 0.236482E-01 0.611E-01 0.02 1.0 T 24 -110.3726348 0.989500E-02 0.670E-01 0.02 1.0 T 25 -110.3800975 -0.746276E-02 0.626E-01 0.02 1.0 T 26 -110.3984381 -0.183406E-01 0.508E-01 0.02 1.0 T 27 -110.4303345 -0.318964E-01 0.156E-01 0.02 1.0 T 28 -110.4278765 0.245806E-02 0.192E-01 0.02 1.0 T 29 -110.4293269 -0.145045E-02 0.154E-01 0.02 1.0 T 30 -110.4306415 -0.131461E-02 0.124E-01 0.02 1.0 T 31 -110.4318187 -0.117720E-02 0.101E-01 0.02 1.0 T 32 -110.4321497 -0.331018E-03 0.797E-02 0.02 1.0 T 33 -110.4322778 -0.128036E-03 0.741E-02 0.02 1.0 T 34 -110.4320949 0.182878E-03 0.813E-02 0.02 1.0 T 35 -110.4317770 0.317921E-03 0.870E-02 0.02 1.0 T 36 -110.4327244 -0.947390E-03 0.195E-02 0.02 1.0 T 37 -110.4327039 0.205044E-04 0.198E-02 0.02 1.0 T 38 -110.4326538 0.500460E-04 0.263E-02 0.02 1.0 T 39 -110.4327188 -0.649863E-04 0.153E-02 0.02 1.0 T 40 -110.4327388 -0.200523E-04 0.976E-03 0.02 1.4 T 41 -110.4327489 -0.100214E-04 0.543E-03 0.02 2.6 T 42 -110.4327506 -0.175581E-05 0.430E-03 0.02 3.3 T 43 -110.4327504 0.243476E-06 0.434E-03 0.02 3.3 T 44 -110.4327515 -0.109635E-05 0.314E-03 0.02 4.5 T 45 -110.4327516 -0.134097E-06 0.295E-03 0.02 4.8 T 46 -110.4327521 -0.509373E-06 0.217E-03 0.02 6.5 T 47 -110.4327526 -0.502125E-06 0.118E-03 0.02 12.0 T 48 -110.4327526 0.349199E-08 0.113E-03 0.02 12.5 T 49 -110.4327528 -0.169761E-06 0.212E-04 0.02 66.6 T 50 -110.4327528 0.125345E-07 0.340E-04 0.02 41.6 T SCC iter. ... 0 min, 1.265 sec gradient ... 0 min, 0.171 sec * total energy : -110.3958167 Eh change 0.3030454E-02 Eh gradient norm : 0.0043924 Eh/α predicted -0.1983218E-03 (-106.54%) displ. norm : 0.4311115 α lambda -0.5022029E-03 maximum displ.: 0.1388327 α in ANC's #27, #9, #19, ... ........................................................................ .............................. CYCLE 196 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.2742781 -0.110274E+03 0.113E+00 0.02 0.0 T 2 -100.0406841 0.102336E+02 0.855E+00 0.05 1.0 T 3 -107.1953496 -0.715467E+01 0.542E+00 0.02 1.0 T 4 -108.2882910 -0.109294E+01 0.363E+00 0.04 1.0 T 5 -108.6233346 -0.335044E+00 0.465E+00 0.02 1.0 T 6 -109.6276600 -0.100433E+01 0.244E+00 0.02 1.0 T 7 -109.3992537 0.228406E+00 0.356E+00 0.02 1.0 T 8 -108.3457100 0.105354E+01 0.418E+00 0.00 1.0 T 9 -109.4822017 -0.113649E+01 0.278E+00 0.01 1.0 T 10 -110.2578864 -0.775685E+00 0.132E+00 0.02 1.0 T 11 -110.2409171 0.169693E-01 0.131E+00 0.01 1.0 T 12 -110.0868006 0.154117E+00 0.162E+00 0.02 1.0 T 13 -110.0010276 0.857729E-01 0.173E+00 0.03 1.0 T 14 -110.3146939 -0.313666E+00 0.105E+00 0.02 1.0 T 15 -110.2875943 0.270997E-01 0.111E+00 0.02 1.0 T 16 -110.3025012 -0.149069E-01 0.110E+00 0.02 1.0 T 17 -110.3035814 -0.108018E-02 0.109E+00 0.02 1.0 T 18 -110.3218888 -0.183075E-01 0.976E-01 0.03 1.0 T 19 -110.3190007 0.288808E-02 0.973E-01 0.02 1.0 T 20 -110.3652001 -0.461993E-01 0.702E-01 0.02 1.0 T 21 -110.4119970 -0.467970E-01 0.399E-01 0.03 1.0 T 22 -110.4280410 -0.160440E-01 0.199E-01 0.03 1.0 T 23 -110.4157450 0.122961E-01 0.331E-01 0.03 1.0 T 24 -110.4166916 -0.946675E-03 0.327E-01 0.03 1.0 T 25 -110.4278382 -0.111466E-01 0.175E-01 0.03 1.0 T 26 -110.3922053 0.356330E-01 0.535E-01 0.02 1.0 T 27 -110.3147402 0.774651E-01 0.901E-01 0.02 1.0 T 28 -110.3429674 -0.282273E-01 0.787E-01 0.02 1.0 T 29 -110.3828820 -0.399146E-01 0.582E-01 0.02 1.0 T 30 -110.4282185 -0.453365E-01 0.145E-01 0.02 1.0 T 31 -110.4282323 -0.138093E-04 0.144E-01 0.02 1.0 T 32 -110.4298768 -0.164445E-02 0.916E-02 0.03 1.0 T 33 -110.4296569 0.219867E-03 0.989E-02 0.03 1.0 T 34 -110.4289417 0.715145E-03 0.121E-01 0.03 1.0 T 35 -110.4298888 -0.947087E-03 0.893E-02 0.03 1.0 T 36 -110.4307101 -0.821292E-03 0.450E-02 0.03 1.0 T 37 -110.4308309 -0.120807E-03 0.340E-02 0.03 1.0 T 38 -110.4309922 -0.161296E-03 0.109E-02 0.03 1.3 T 39 -110.4309952 -0.296637E-05 0.855E-03 0.03 1.7 T 40 -110.4309698 0.254349E-04 0.155E-02 0.03 1.0 T 41 -110.4309948 -0.250843E-04 0.687E-03 0.03 2.1 T 42 -110.4309956 -0.728116E-06 0.623E-03 0.03 2.3 T 43 -110.4309833 0.122671E-04 0.111E-02 0.03 1.3 T 44 -110.4309915 -0.815492E-05 0.811E-03 0.03 1.7 T 45 -110.4309953 -0.381099E-05 0.621E-03 0.03 2.3 T 46 -110.4310005 -0.519483E-05 0.147E-03 0.03 9.6 T 47 -110.4310003 0.119872E-06 0.166E-03 0.03 8.5 T 48 -110.4310006 -0.220065E-06 0.110E-03 0.03 12.9 T 49 -110.4310007 -0.163295E-06 0.187E-04 0.03 75.4 T 50 -110.4310007 0.185069E-07 0.402E-04 0.03 35.1 T SCC iter. ... 0 min, 1.258 sec gradient ... 0 min, 0.162 sec * total energy : -110.3937607 Eh change 0.2056066E-02 Eh gradient norm : 0.0036939 Eh/α predicted -0.2977683E-03 (-114.48%) displ. norm : 0.4750643 α lambda -0.4132422E-03 maximum displ.: 0.1540890 α in ANC's #9, #27, #19, ... ........................................................................ .............................. CYCLE 197 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.2778823 -0.110278E+03 0.108E+00 0.02 0.0 T 2 -100.1091076 0.101688E+02 0.839E+00 0.05 1.0 T 3 -107.4487070 -0.733960E+01 0.517E+00 0.02 1.0 T 4 -107.9701959 -0.521489E+00 0.377E+00 0.03 1.0 T 5 -107.9723871 -0.219123E-02 0.461E+00 0.03 1.0 T 6 -109.8029848 -0.183060E+01 0.327E+00 0.03 1.0 T 7 -108.6754479 0.112754E+01 0.397E+00 0.06 1.0 T 8 -109.0264322 -0.350984E+00 0.377E+00 0.01 1.0 T 9 -109.2416864 -0.215254E+00 0.327E+00 0.03 1.0 T 10 -109.7362506 -0.494564E+00 0.254E+00 0.02 1.0 T 11 -109.6839040 0.523466E-01 0.273E+00 0.00 1.0 T 12 -109.7080111 -0.241071E-01 0.273E+00 0.01 1.0 T 13 -109.6624066 0.456045E-01 0.267E+00 0.01 1.0 T 14 -109.8916453 -0.229239E+00 0.230E+00 0.01 1.0 T 15 -110.1762606 -0.284615E+00 0.156E+00 0.01 1.0 T 16 -109.8610169 0.315244E+00 0.220E+00 0.01 1.0 T 17 -108.8859847 0.975032E+00 0.337E+00 0.03 1.0 T 18 -109.4145580 -0.528573E+00 0.312E+00 0.03 1.0 T 19 -109.4786952 -0.641372E-01 0.301E+00 0.03 1.0 T 20 -110.2689877 -0.790293E+00 0.123E+00 0.01 1.0 T 21 -110.2130702 0.559175E-01 0.134E+00 0.01 1.0 T 22 -110.0369101 0.176160E+00 0.180E+00 0.01 1.0 T 23 -110.1808705 -0.143960E+00 0.146E+00 0.01 1.0 T 24 -110.3008454 -0.119975E+00 0.106E+00 0.02 1.0 T 25 -110.4108666 -0.110021E+00 0.564E-01 0.04 1.0 T 26 -110.4083912 0.247535E-02 0.588E-01 0.04 1.0 T 27 -110.2883832 0.120008E+00 0.105E+00 0.02 1.0 T 28 -110.2536035 0.347797E-01 0.115E+00 0.02 1.0 T 29 -110.2687397 -0.151362E-01 0.110E+00 0.02 1.0 T 30 -110.2326875 0.360523E-01 0.121E+00 0.02 1.0 T 31 -110.3555730 -0.122886E+00 0.798E-01 0.03 1.0 T 32 -110.3786881 -0.231151E-01 0.682E-01 0.03 1.0 T 33 -110.3175897 0.610984E-01 0.940E-01 0.02 1.0 T 34 -110.3205898 -0.300013E-02 0.898E-01 0.02 1.0 T 35 -110.3665547 -0.459648E-01 0.692E-01 0.02 1.0 T 36 -110.4117093 -0.451547E-01 0.392E-01 0.03 1.0 T 37 -110.4331817 -0.214724E-01 0.654E-02 0.03 1.0 T 38 -110.4331944 -0.127412E-04 0.596E-02 0.03 1.0 T 39 -110.4243840 0.881040E-02 0.256E-01 0.03 1.0 T 40 -110.4328558 -0.847174E-02 0.750E-02 0.03 1.0 T 41 -110.4335927 -0.736943E-03 0.982E-03 0.03 1.4 T 42 -110.4335344 0.583240E-04 0.224E-02 0.03 1.0 T 43 -110.4329895 0.544867E-03 0.660E-02 0.03 1.0 T 44 -110.4336003 -0.610795E-03 0.798E-03 0.03 1.8 T 45 -110.4333231 0.277208E-03 0.464E-02 0.03 1.0 T 46 -110.4335923 -0.269183E-03 0.985E-03 0.03 1.4 T 47 -110.4335874 0.492506E-05 0.113E-02 0.03 1.3 T 48 -110.4335625 0.249004E-04 0.175E-02 0.03 1.0 T 49 -110.4335947 -0.322867E-04 0.813E-03 0.03 1.7 T 50 -110.4336028 -0.807565E-05 0.264E-03 0.03 5.4 T 51 -110.4336035 -0.700560E-06 0.145E-03 0.03 9.8 T 52 -110.4336037 -0.176415E-06 0.508E-04 0.03 27.8 T 53 -110.4336025 0.115453E-05 0.288E-03 0.03 4.9 T 54 -110.4336033 -0.751609E-06 0.173E-03 0.03 8.2 T 55 -110.4336037 -0.365333E-06 0.618E-04 0.03 22.9 T SCC iter. ... 0 min, 1.367 sec gradient ... 0 min, 0.156 sec * total energy : -110.3960467 Eh change -0.2286038E-02 Eh gradient norm : 0.0036924 Eh/α predicted -0.2532515E-03 ( -88.92%) displ. norm : 0.4898750 α lambda -0.4683991E-03 maximum displ.: 0.1636935 α in ANC's #9, #13, #27, ... ........................................................................ .............................. CYCLE 198 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.3068597 -0.110307E+03 0.967E-01 0.02 0.0 T 2 -100.8840835 0.942278E+01 0.797E+00 0.02 1.0 T 3 -108.1018165 -0.721773E+01 0.417E+00 0.03 1.0 T 4 -107.9749125 0.126904E+00 0.396E+00 0.04 1.0 T 5 -107.9381687 0.367438E-01 0.447E+00 0.06 1.0 T 6 -109.6116192 -0.167345E+01 0.282E+00 0.02 1.0 T 7 -109.3583632 0.253256E+00 0.283E+00 0.03 1.0 T 8 -107.8287022 0.152966E+01 0.503E+00 0.03 1.0 T 9 -109.1875580 -0.135886E+01 0.340E+00 0.02 1.0 T 10 -107.9399010 0.124766E+01 0.466E+00 0.01 1.0 T 11 -108.9660053 -0.102610E+01 0.421E+00 0.02 1.0 T 12 -110.1482590 -0.118225E+01 0.158E+00 0.01 1.0 T 13 -109.2164464 0.931813E+00 0.284E+00 0.02 1.0 T 14 -109.4993928 -0.282946E+00 0.263E+00 0.03 1.0 T 15 -109.4223396 0.770532E-01 0.277E+00 0.02 1.0 T 16 -109.8233800 -0.401040E+00 0.213E+00 0.02 1.0 T 17 -110.0963537 -0.272974E+00 0.159E+00 0.01 1.0 T 18 -110.1887310 -0.923773E-01 0.137E+00 0.01 1.0 T 19 -110.3666756 -0.177945E+00 0.914E-01 0.04 1.0 T 20 -110.3685030 -0.182738E-02 0.900E-01 0.04 1.0 T 21 -110.3811176 -0.126146E-01 0.784E-01 0.03 1.0 T 22 -110.3740957 0.702189E-02 0.804E-01 0.03 1.0 T 23 -110.3893786 -0.152829E-01 0.804E-01 0.03 1.0 T 24 -110.3831554 0.622325E-02 0.713E-01 0.02 1.0 T 25 -110.3937013 -0.105459E-01 0.574E-01 0.03 1.0 T 26 -110.3480556 0.456456E-01 0.773E-01 0.02 1.0 T 27 -110.4247870 -0.767314E-01 0.341E-01 0.03 1.0 T 28 -110.4110351 0.137519E-01 0.451E-01 0.03 1.0 T 29 -110.3694824 0.415527E-01 0.679E-01 0.03 1.0 T 30 -110.4153936 -0.459112E-01 0.404E-01 0.03 1.0 T 31 -110.4359963 -0.206026E-01 0.163E-01 0.03 1.0 T 32 -110.4166717 0.193246E-01 0.387E-01 0.03 1.0 T 33 -110.4120149 0.465679E-02 0.422E-01 0.03 1.0 T 34 -110.4372487 -0.252338E-01 0.132E-01 0.03 1.0 T 35 -110.4360620 0.118669E-02 0.154E-01 0.03 1.0 T 36 -110.4338482 0.221382E-02 0.198E-01 0.03 1.0 T 37 -110.4352599 -0.141171E-02 0.172E-01 0.03 1.0 T 38 -110.4363507 -0.109080E-02 0.150E-01 0.03 1.0 T 39 -110.4395437 -0.319299E-02 0.597E-02 0.03 1.0 T 40 -110.4377265 0.181716E-02 0.117E-01 0.03 1.0 T 41 -110.4393608 -0.163427E-02 0.657E-02 0.03 1.0 T 42 -110.4387683 0.592471E-03 0.865E-02 0.03 1.0 T 43 -110.4386708 0.974995E-04 0.896E-02 0.03 1.0 T 44 -110.4388123 -0.141508E-03 0.843E-02 0.03 1.0 T 45 -110.4390628 -0.250469E-03 0.738E-02 0.03 1.0 T 46 -110.4394457 -0.382861E-03 0.557E-02 0.03 1.0 T 47 -110.4391201 0.325573E-03 0.700E-02 0.03 1.0 T 48 -110.4393001 -0.179991E-03 0.615E-02 0.03 1.0 T 49 -110.4393556 -0.555730E-04 0.582E-02 0.03 1.0 T 50 -110.4393762 -0.205870E-04 0.558E-02 0.03 1.0 T 51 -110.4397645 -0.388285E-03 0.238E-02 0.03 1.0 T 52 -110.4398151 -0.505468E-04 0.863E-03 0.03 1.6 T 53 -110.4398181 -0.300024E-05 0.597E-03 0.03 2.4 T 54 -110.4398179 0.115306E-06 0.227E-03 0.03 6.2 T 55 -110.4398171 0.814295E-06 0.308E-03 0.03 4.6 T 56 -110.4398185 -0.132278E-05 0.970E-04 0.03 14.6 T 57 -110.4398183 0.136648E-06 0.139E-03 0.03 10.2 T 58 -110.4398186 -0.242832E-06 0.557E-04 0.03 25.4 T 59 -110.4398186 -0.370235E-07 0.216E-04 0.03 65.5 T SCC iter. ... 0 min, 1.660 sec gradient ... 0 min, 0.156 sec * total energy : -110.4019291 Eh change -0.5882434E-02 Eh gradient norm : 0.0044899 Eh/α predicted -0.2904044E-03 ( -95.06%) displ. norm : 0.5383870 α lambda -0.5493290E-03 maximum displ.: 0.1786075 α in ANC's #9, #13, #11, ... ........................................................................ .............................. CYCLE 199 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.3392472 -0.110339E+03 0.874E-01 0.02 0.0 T 2 -101.5643766 0.877487E+01 0.831E+00 0.13 1.0 T 3 -107.5805888 -0.601621E+01 0.443E+00 0.06 1.0 T 4 -107.9961214 -0.415533E+00 0.443E+00 0.04 1.0 T 5 -108.5354594 -0.539338E+00 0.333E+00 0.02 1.0 T 6 -109.5040310 -0.968572E+00 0.248E+00 0.02 1.0 T 7 -109.6402838 -0.136253E+00 0.329E+00 0.01 1.0 T 8 -109.0558748 0.584409E+00 0.294E+00 0.06 1.0 T 9 -110.2821102 -0.122624E+01 0.115E+00 0.02 1.0 T 10 -109.6929981 0.589112E+00 0.244E+00 0.03 1.0 T 11 -110.2779453 -0.584947E+00 0.135E+00 0.01 1.0 T 12 -110.1791309 0.988144E-01 0.149E+00 0.00 1.0 T 13 -109.6665743 0.512557E+00 0.245E+00 0.02 1.0 T 14 -109.7812253 -0.114651E+00 0.222E+00 0.03 1.0 T 15 -110.1618038 -0.380578E+00 0.143E+00 0.00 1.0 T 16 -110.3425892 -0.180785E+00 0.898E-01 0.02 1.0 T 17 -110.1513757 0.191213E+00 0.145E+00 0.00 1.0 T 18 -110.2862892 -0.134913E+00 0.107E+00 0.01 1.0 T 19 -110.4238833 -0.137594E+00 0.559E-01 0.04 1.0 T 20 -110.2392514 0.184632E+00 0.125E+00 0.02 1.0 T 21 -110.2971708 -0.579195E-01 0.108E+00 0.03 1.0 T 22 -110.4191686 -0.121998E+00 0.573E-01 0.04 1.0 T 23 -110.1845826 0.234586E+00 0.134E+00 0.02 1.0 T 24 -110.1846901 -0.107516E-03 0.135E+00 0.02 1.0 T 25 -110.3262138 -0.141524E+00 0.923E-01 0.03 1.0 T 26 -110.2462924 0.799215E-01 0.118E+00 0.02 1.0 T 27 -110.2503442 -0.405182E-02 0.115E+00 0.02 1.0 T 28 -110.2975525 -0.472083E-01 0.101E+00 0.02 1.0 T 29 -110.3106069 -0.130545E-01 0.958E-01 0.02 1.0 T 30 -110.3415575 -0.309506E-01 0.841E-01 0.03 1.0 T 31 -110.4061724 -0.646149E-01 0.527E-01 0.03 1.0 T 32 -110.4383432 -0.321707E-01 0.257E-01 0.03 1.0 T 33 -110.4420372 -0.369408E-02 0.203E-01 0.03 1.0 T 34 -110.4440440 -0.200674E-02 0.170E-01 0.03 1.0 T 35 -110.4450947 -0.105071E-02 0.145E-01 0.03 1.0 T 36 -110.4454506 -0.355904E-03 0.139E-01 0.03 1.0 T 37 -110.4479629 -0.251234E-02 0.480E-02 0.03 1.0 T 38 -110.4482321 -0.269198E-03 0.238E-02 0.03 1.0 T 39 -110.4482951 -0.629527E-04 0.769E-03 0.03 1.8 T 40 -110.4482964 -0.129723E-05 0.605E-03 0.03 2.3 T 41 -110.4482803 0.160580E-04 0.121E-02 0.03 1.2 T 42 -110.4482696 0.107399E-04 0.142E-02 0.03 1.0 T 43 -110.4482725 -0.292377E-05 0.129E-02 0.03 1.1 T 44 -110.4482935 -0.210305E-04 0.473E-03 0.03 3.0 T 45 -110.4482966 -0.311324E-05 0.251E-03 0.03 5.6 T 46 -110.4482937 0.294229E-05 0.505E-03 0.03 2.8 T 47 -110.4482951 -0.139930E-05 0.362E-03 0.03 3.9 T 48 -110.4482962 -0.109969E-05 0.235E-03 0.03 6.0 T 49 -110.4482963 -0.928987E-07 0.215E-03 0.03 6.6 T 50 -110.4482967 -0.450983E-06 0.119E-03 0.03 11.9 T 51 -110.4482969 -0.180676E-06 0.380E-04 0.03 37.2 T 52 -110.4482969 0.175916E-07 0.516E-04 0.03 27.4 T SCC iter. ... 0 min, 1.243 sec gradient ... 0 min, 0.161 sec * total energy : -110.4103009 Eh change -0.8371762E-02 Eh gradient norm : 0.0054500 Eh/α predicted -0.3542800E-03 ( -95.77%) displ. norm : 0.5410502 α lambda -0.7041073E-03 maximum displ.: 0.1741861 α in ANC's #9, #13, #41, ... ........................................................................ .............................. CYCLE 200 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.3522172 -0.110352E+03 0.907E-01 0.01 0.0 T 2 -103.2158597 0.713636E+01 0.820E+00 0.06 1.0 T 3 -107.4989956 -0.428314E+01 0.460E+00 0.10 1.0 T 4 -107.9135422 -0.414547E+00 0.448E+00 0.03 1.0 T 5 -108.6747727 -0.761231E+00 0.329E+00 0.02 1.0 T 6 -108.6266034 0.481693E-01 0.364E+00 0.03 1.0 T 7 -110.3823191 -0.175572E+01 0.957E-01 0.03 1.0 T 8 -108.7318514 0.165047E+01 0.311E+00 0.01 1.0 T 9 -109.3024967 -0.570645E+00 0.280E+00 0.02 1.0 T 10 -110.0511768 -0.748680E+00 0.181E+00 0.01 1.0 T 11 -110.3556183 -0.304442E+00 0.873E-01 0.01 1.0 T 12 -109.5243901 0.831228E+00 0.288E+00 0.03 1.0 T 13 -108.7073678 0.817022E+00 0.372E+00 0.02 1.0 T 14 -109.2755395 -0.568172E+00 0.301E+00 0.03 1.0 T 15 -108.7355463 0.539993E+00 0.373E+00 0.01 1.0 T 16 -108.9111325 -0.175586E+00 0.351E+00 0.02 1.0 T 17 -109.2736827 -0.362550E+00 0.307E+00 0.02 1.0 T 18 -109.3909630 -0.117280E+00 0.292E+00 0.02 1.0 T 19 -109.7400727 -0.349110E+00 0.234E+00 0.03 1.0 T 20 -110.0543463 -0.314274E+00 0.172E+00 0.01 1.0 T 21 -110.2694437 -0.215097E+00 0.120E+00 0.01 1.0 T 22 -110.2145846 0.548592E-01 0.135E+00 0.01 1.0 T 23 -110.2150374 -0.452857E-03 0.135E+00 0.01 1.0 T 24 -110.2136179 0.141951E-02 0.135E+00 0.01 1.0 T 25 -110.2130115 0.606397E-03 0.135E+00 0.01 1.0 T 26 -110.1765096 0.365019E-01 0.143E+00 0.00 1.0 T 27 -110.3282813 -0.151772E+00 0.977E-01 0.01 1.0 T 28 -110.4437232 -0.115442E+00 0.351E-01 0.03 1.0 T 29 -110.4503088 -0.658559E-02 0.271E-01 0.03 1.0 T 30 -110.4477331 0.257571E-02 0.295E-01 0.03 1.0 T 31 -110.4530991 -0.536599E-02 0.234E-01 0.03 1.0 T 32 -110.4545793 -0.148018E-02 0.183E-01 0.03 1.0 T 33 -110.4533638 0.121548E-02 0.179E-01 0.03 1.0 T 34 -110.4512507 0.211309E-02 0.206E-01 0.03 1.0 T 35 -110.4531546 -0.190389E-02 0.166E-01 0.03 1.0 T 36 -110.4541257 -0.971080E-03 0.126E-01 0.03 1.0 T 37 -110.4417068 0.124189E-01 0.319E-01 0.03 1.0 T 38 -110.4466843 -0.497747E-02 0.254E-01 0.03 1.0 T 39 -110.4538682 -0.718390E-02 0.121E-01 0.03 1.0 T 40 -110.4528472 0.102101E-02 0.143E-01 0.03 1.0 T 41 -110.4538948 -0.104763E-02 0.118E-01 0.03 1.0 T 42 -110.4540942 -0.199448E-03 0.113E-01 0.03 1.0 T 43 -110.4549696 -0.875344E-03 0.832E-02 0.03 1.0 T 44 -110.4544270 0.542592E-03 0.101E-01 0.03 1.0 T 45 -110.4551020 -0.675042E-03 0.756E-02 0.03 1.0 T 46 -110.4552270 -0.124980E-03 0.681E-02 0.03 1.0 T 47 -110.4551894 0.376399E-04 0.693E-02 0.03 1.0 T 48 -110.4553415 -0.152143E-03 0.585E-02 0.03 1.0 T 49 -110.4555627 -0.221232E-03 0.411E-02 0.03 1.0 T 50 -110.4555826 -0.198508E-04 0.354E-02 0.03 1.0 T 51 -110.4556521 -0.694784E-04 0.245E-02 0.03 1.0 T 52 -110.4556682 -0.161390E-04 0.164E-02 0.03 1.0 T 53 -110.4556802 -0.120138E-04 0.114E-02 0.03 1.2 T 54 -110.4556907 -0.104509E-04 0.740E-03 0.03 1.9 T 55 -110.4556982 -0.749523E-05 0.130E-03 0.03 10.9 T 56 -110.4556979 0.273537E-06 0.164E-03 0.03 8.6 T 57 -110.4556982 -0.347180E-06 0.683E-04 0.03 20.7 T 58 -110.4556983 -0.598443E-07 0.312E-04 0.03 45.3 T SCC iter. ... 0 min, 1.438 sec gradient ... 0 min, 0.163 sec * total energy : -110.4178026 Eh change -0.7501721E-02 Eh gradient norm : 0.0062103 Eh/α predicted -0.4551103E-03 ( -93.93%) displ. norm : 0.5075956 α lambda -0.7248230E-03 maximum displ.: 0.1615703 α in ANC's #9, #13, #41, ... ........................................................................ .............................. CYCLE 201 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.3080032 -0.110308E+03 0.108E+00 0.01 0.0 T 2 -104.0340968 0.627391E+01 0.828E+00 0.04 1.0 T 3 -107.2758155 -0.324172E+01 0.481E+00 0.12 1.0 T 4 -107.5729642 -0.297149E+00 0.480E+00 0.06 1.0 T 5 -108.6446768 -0.107171E+01 0.339E+00 0.01 1.0 T 6 -107.8629944 0.781682E+00 0.452E+00 0.05 1.0 T 7 -108.4694992 -0.606505E+00 0.371E+00 0.03 1.0 T 8 -110.1751596 -0.170566E+01 0.155E+00 0.02 1.0 T 9 -107.9834983 0.219166E+01 0.536E+00 0.02 1.0 T 10 -109.4780195 -0.149452E+01 0.246E+00 0.01 1.0 T 11 -110.3997843 -0.921765E+00 0.817E-01 0.02 1.0 T 12 -110.3387735 0.610108E-01 0.111E+00 0.01 1.0 T 13 -109.2925583 0.104622E+01 0.310E+00 0.02 1.0 T 14 -106.4400568 0.285250E+01 0.636E+00 0.05 1.0 T 15 -106.9205359 -0.480479E+00 0.588E+00 0.05 1.0 T 16 -109.2367289 -0.231619E+01 0.311E+00 0.02 1.0 T 17 -109.0033366 0.233392E+00 0.341E+00 0.02 1.0 T 18 -108.2977401 0.705597E+00 0.428E+00 0.01 1.0 T 19 -108.4286550 -0.130915E+00 0.413E+00 0.00 1.0 T 20 -108.5069428 -0.782878E-01 0.405E+00 0.01 1.0 T 21 -108.1618256 0.345117E+00 0.442E+00 0.01 1.0 T 22 -108.0160592 0.145766E+00 0.457E+00 0.01 1.0 T 23 -107.8548325 0.161227E+00 0.474E+00 0.01 1.0 T 24 -107.5345033 0.320329E+00 0.506E+00 0.03 1.0 T 25 -107.9295434 -0.395040E+00 0.468E+00 0.01 1.0 T 26 -107.3346915 0.594852E+00 0.524E+00 0.03 1.0 T 27 -107.9500288 -0.615337E+00 0.465E+00 0.01 1.0 T 28 -107.9103244 0.397044E-01 0.468E+00 0.01 1.0 T 29 -108.0613655 -0.151041E+00 0.454E+00 0.00 1.0 T 30 -108.0433016 0.180640E-01 0.456E+00 0.00 1.0 T 31 -108.2565246 -0.213223E+00 0.437E+00 0.01 1.0 T 32 -108.2323390 0.241856E-01 0.439E+00 0.01 1.0 T 33 -108.2290104 0.332863E-02 0.439E+00 0.01 1.0 T 34 -108.1051136 0.123897E+00 0.450E+00 0.00 1.0 T 35 -108.1746497 -0.695361E-01 0.444E+00 0.01 1.0 T 36 -108.4931572 -0.318507E+00 0.415E+00 0.02 1.0 T 37 -108.6331551 -0.139998E+00 0.402E+00 0.03 1.0 T 38 -108.6899452 -0.567901E-01 0.397E+00 0.03 1.0 T 39 -108.7143613 -0.244161E-01 0.395E+00 0.03 1.0 T 40 -108.7751106 -0.607493E-01 0.389E+00 0.03 1.0 T 41 -109.3380300 -0.562919E+00 0.315E+00 0.03 1.0 T 42 -109.7647803 -0.426750E+00 0.239E+00 0.02 1.0 T 43 -109.4759686 0.288812E+00 0.286E+00 0.03 1.0 T 44 -110.4230091 -0.947040E+00 0.809E-01 0.05 1.0 T 45 -110.4459595 -0.229504E-01 0.348E-01 0.03 1.0 T 46 -110.4554691 -0.950966E-02 0.357E-01 0.04 1.0 T 47 -110.1968892 0.258580E+00 0.145E+00 0.01 1.0 T 48 -110.3598153 -0.162926E+00 0.909E-01 0.01 1.0 T 49 -110.3044481 0.553672E-01 0.113E+00 0.00 1.0 T 50 -110.4220222 -0.117574E+00 0.605E-01 0.01 1.0 T 51 -110.3066766 0.115346E+00 0.111E+00 0.00 1.0 T 52 -110.4351614 -0.128485E+00 0.441E-01 0.02 1.0 T 53 -110.4334030 0.175841E-02 0.410E-01 0.02 1.0 T 54 -110.4463212 -0.129182E-01 0.276E-01 0.02 1.0 T 55 -110.4547138 -0.839262E-02 0.134E-01 0.03 1.0 T 56 -110.4551835 -0.469658E-03 0.124E-01 0.03 1.0 T 57 -110.4548324 0.351125E-03 0.133E-01 0.03 1.0 T 58 -110.4549428 -0.110402E-03 0.118E-01 0.03 1.0 T 59 -110.4559881 -0.104531E-02 0.902E-02 0.03 1.0 T 60 -110.4565130 -0.524958E-03 0.550E-02 0.03 1.0 T 61 -110.4566387 -0.125655E-03 0.500E-02 0.03 1.0 T 62 -110.4569407 -0.301979E-03 0.142E-02 0.03 1.0 T 63 -110.4569358 0.480801E-05 0.154E-02 0.03 1.0 T 64 -110.4569629 -0.270670E-04 0.333E-03 0.03 4.3 T 65 -110.4569640 -0.108576E-05 0.107E-03 0.03 13.2 T 66 -110.4569541 0.994257E-05 0.854E-03 0.03 1.7 T 67 -110.4569623 -0.824725E-05 0.381E-03 0.03 3.7 T 68 -110.4569623 0.143496E-07 0.384E-03 0.03 3.7 T 69 -110.4569640 -0.168857E-05 0.653E-04 0.03 21.7 T 70 -110.4569640 0.174437E-07 0.745E-04 0.03 19.0 T 71 -110.4569640 -0.594288E-07 0.461E-04 0.03 30.7 T SCC iter. ... 0 min, 1.777 sec gradient ... 0 min, 0.155 sec * total energy : -110.4194310 Eh change -0.1628333E-02 Eh gradient norm : 0.0068057 Eh/α predicted -0.4557860E-03 ( -72.01%) displ. norm : 0.5448883 α lambda -0.1146394E-02 maximum displ.: 0.1624578 α in ANC's #13, #9, #41, ... ........................................................................ .............................. CYCLE 202 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -110.1151974 -0.110115E+03 0.162E+00 0.01 0.0 T 2 -103.3494100 0.676579E+01 0.876E+00 0.06 1.0 T 3 -106.3326546 -0.298324E+01 0.553E+00 0.11 1.0 T 4 -106.8793820 -0.546727E+00 0.547E+00 0.11 1.0 T 5 -108.2620455 -0.138266E+01 0.387E+00 0.02 1.0 T 6 -107.2612863 0.100076E+01 0.509E+00 0.04 1.0 T 7 -107.7097435 -0.448457E+00 0.454E+00 0.03 1.0 T 8 -108.1356589 -0.425915E+00 0.416E+00 0.05 1.0 T 9 -108.6805247 -0.544866E+00 0.362E+00 0.03 1.0 T 10 -106.2429500 0.243757E+01 0.602E+00 0.04 1.0 T 11 -106.6682507 -0.425301E+00 0.563E+00 0.03 1.0 T 12 -106.3589478 0.309303E+00 0.597E+00 0.00 1.0 T 13 -106.0330911 0.325857E+00 0.646E+00 0.01 1.0 T 14 -106.5100289 -0.476938E+00 0.577E+00 0.01 1.0 T 15 -106.5069119 0.311694E-02 0.599E+00 0.01 1.0 T 16 -106.5083300 -0.141805E-02 0.606E+00 0.02 1.0 T 17 -106.4554209 0.529090E-01 0.626E+00 0.03 1.0 T 18 -106.4565935 -0.117253E-02 0.626E+00 0.03 1.0 T 19 -106.4584023 -0.180880E-02 0.625E+00 0.03 1.0 T 20 -106.4319415 0.264608E-01 0.621E+00 0.02 1.0 T 21 -106.4521575 -0.202160E-01 0.620E+00 0.02 1.0 T 22 -106.4528108 -0.653360E-03 0.616E+00 0.02 1.0 T 23 -106.4774017 -0.245909E-01 0.615E+00 0.03 1.0 T 24 -106.4560071 0.213946E-01 0.620E+00 0.03 1.0 T 25 -106.4521212 0.388591E-02 0.622E+00 0.03 1.0 T 26 -106.4605702 -0.844904E-02 0.618E+00 0.03 1.0 T 27 -106.4643399 -0.376967E-02 0.617E+00 0.03 1.0 T 28 -106.4659304 -0.159054E-02 0.616E+00 0.03 1.0 T 29 -106.4669595 -0.102906E-02 0.616E+00 0.03 1.0 T 30 -106.4667324 0.227122E-03 0.616E+00 0.03 1.0 T 31 -106.4703874 -0.365498E-02 0.615E+00 0.03 1.0 T 32 -106.4797849 -0.939753E-02 0.613E+00 0.03 1.0 T 33 -106.4739713 0.581358E-02 0.614E+00 0.03 1.0 T 34 -106.4982283 -0.242570E-01 0.609E+00 0.03 1.0 T 35 -106.4843133 0.139150E-01 0.611E+00 0.03 1.0 T 36 -106.4961557 -0.118424E-01 0.609E+00 0.03 1.0 T 37 -108.7859862 -0.228983E+01 0.321E+00 0.02 1.0 T 38 -108.7554762 0.305100E-01 0.325E+00 0.03 1.0 T 39 -106.3871782 0.236830E+01 0.642E+00 0.03 1.0 T 40 -106.4635152 -0.763370E-01 0.618E+00 0.03 1.0 T 41 -108.6779581 -0.221444E+01 0.336E+00 0.03 1.0 T 42 -108.5439483 0.134010E+00 0.366E+00 0.03 1.0 T 43 -108.5418929 0.205539E-02 0.364E+00 0.03 1.0 T 44 -108.5791115 -0.372186E-01 0.355E+00 0.03 1.0 T 45 -108.7310617 -0.151950E+00 0.327E+00 0.03 1.0 T 46 -106.4679428 0.226312E+01 0.612E+00 0.03 1.0 T 47 -106.5739613 -0.106019E+00 0.594E+00 0.03 1.0 T 48 -108.6796371 -0.210568E+01 0.336E+00 0.03 1.0 T 49 -106.4589871 0.222065E+01 0.615E+00 0.02 1.0 T 50 -108.6515352 -0.219255E+01 0.342E+00 0.03 1.0 T 51 -106.4591875 0.219235E+01 0.616E+00 0.03 1.0 T 52 -108.7297224 -0.227053E+01 0.330E+00 0.03 1.0 T 53 -108.5941825 0.135540E+00 0.351E+00 0.03 1.0 T 54 -110.4166378 -0.182246E+01 0.212E+00 0.05 1.0 T 55 -108.8399218 0.157672E+01 0.317E+00 0.03 1.0 T 56 -108.6407139 0.199208E+00 0.344E+00 0.03 1.0 T 57 -106.5047196 0.213599E+01 0.600E+00 0.02 1.0 T 58 -108.7808165 -0.227610E+01 0.320E+00 0.03 1.0 T 59 -108.7114472 0.693693E-01 0.329E+00 0.03 1.0 T 60 -106.4866576 0.222479E+01 0.606E+00 0.02 1.0 T 61 -108.6888979 -0.220224E+01 0.332E+00 0.03 1.0 T 62 -106.4587689 0.223013E+01 0.616E+00 0.02 1.0 T 63 -108.6971601 -0.223839E+01 0.329E+00 0.03 1.0 T 64 -106.4381476 0.225901E+01 0.622E+00 0.02 1.0 T 65 -106.5043440 -0.661964E-01 0.603E+00 0.03 1.0 T 66 -107.6673943 -0.116305E+01 0.486E+00 0.02 1.0 T 67 -108.7094511 -0.104206E+01 0.328E+00 0.03 1.0 T 68 -106.4924929 0.221696E+01 0.605E+00 0.03 1.0 T 69 -108.7511898 -0.225870E+01 0.323E+00 0.03 1.0 T 70 -106.4841875 0.226700E+01 0.608E+00 0.03 1.0 T 71 -108.7227438 -0.223856E+01 0.326E+00 0.03 1.0 T 72 -106.4803252 0.224242E+01 0.609E+00 0.03 1.0 T 73 -108.7103489 -0.223002E+01 0.328E+00 0.03 1.0 T 74 -106.4837147 0.222663E+01 0.608E+00 0.03 1.0 T 75 -108.7081491 -0.222443E+01 0.328E+00 0.03 1.0 T 76 -106.4966619 0.221149E+01 0.604E+00 0.02 1.0 T 77 -108.7278367 -0.223117E+01 0.325E+00 0.03 1.0 T 78 -109.8915399 -0.116370E+01 0.241E+00 0.02 1.0 T 79 -108.6964443 0.119510E+01 0.329E+00 0.03 1.0 T 80 -106.4926798 0.220376E+01 0.604E+00 0.02 1.0 T 81 -106.4863266 0.635323E-02 0.607E+00 0.03 1.0 T 82 -108.7958283 -0.230950E+01 0.317E+00 0.02 1.0 T 83 -108.6669832 0.128845E+00 0.334E+00 0.03 1.0 T 84 -108.7738995 -0.106916E+00 0.318E+00 0.03 1.0 T 85 -110.2542164 -0.148032E+01 0.192E+00 0.02 1.0 T 86 -108.7868106 0.146741E+01 0.316E+00 0.02 1.0 T 87 -106.5098003 0.227701E+01 0.600E+00 0.02 1.0 T 88 -108.8128179 -0.230302E+01 0.314E+00 0.02 1.0 T 89 -108.7666704 0.461476E-01 0.318E+00 0.02 1.0 T 90 -110.3657612 -0.159909E+01 0.185E+00 0.04 1.0 T 91 -106.5433176 0.382244E+01 0.595E+00 0.02 1.0 T 92 -108.7688041 -0.222549E+01 0.318E+00 0.02 1.0 T 93 -108.8072793 -0.384752E-01 0.314E+00 0.02 1.0 T 94 -110.2753666 -0.146809E+01 0.190E+00 0.02 1.0 T 95 -108.7472196 0.152815E+01 0.321E+00 0.02 1.0 T 96 -106.5201039 0.222712E+01 0.599E+00 0.03 1.0 T 97 -108.7808318 -0.226073E+01 0.317E+00 0.02 1.0 T 98 -110.4214757 -0.164064E+01 0.196E+00 0.05 1.0 T 99 -106.5140658 0.390741E+01 0.599E+00 0.02 1.0 T 100 -108.7265494 -0.221248E+01 0.323E+00 0.02 1.0 T 101 -110.3465785 -0.162003E+01 0.191E+00 0.05 1.0 T 102 -108.8317943 0.151478E+01 0.311E+00 0.02 1.0 T 103 -110.1054343 -0.127364E+01 0.197E+00 0.02 1.0 T 104 -109.2484479 0.856986E+00 0.273E+00 0.02 1.0 T 105 -110.0582566 -0.809809E+00 0.200E+00 0.02 1.0 T 106 -110.4300935 -0.371837E+00 0.191E+00 0.05 1.0 T 107 -107.2863701 0.314372E+01 0.524E+00 0.02 1.0 T 108 -108.7128772 -0.142651E+01 0.325E+00 0.02 1.0 T 109 -110.0596650 -0.134679E+01 0.219E+00 0.01 1.0 T 110 -108.6975312 0.136213E+01 0.328E+00 0.02 1.0 T 111 -107.1711486 0.152638E+01 0.536E+00 0.02 1.0 T 112 -108.7239068 -0.155276E+01 0.325E+00 0.02 1.0 T 113 -108.7706458 -0.467390E-01 0.318E+00 0.02 1.0 T 114 -109.6360595 -0.865414E+00 0.237E+00 0.01 1.0 T 115 -109.9818939 -0.345834E+00 0.205E+00 0.01 1.0 T 116 -109.4214948 0.560399E+00 0.257E+00 0.02 1.0 T 117 -110.2401006 -0.818606E+00 0.193E+00 0.01 1.0 T 118 -108.8500958 0.139000E+01 0.310E+00 0.02 1.0 T 119 -106.5532453 0.229685E+01 0.595E+00 0.02 1.0 T 120 -109.4988516 -0.294561E+01 0.302E+00 0.03 1.0 T 121 -108.6714272 0.827424E+00 0.334E+00 0.02 1.0 T 122 -106.5322956 0.213913E+01 0.597E+00 0.03 1.0 T 123 -108.7751086 -0.224281E+01 0.318E+00 0.02 1.0 T 124 -110.4206087 -0.164550E+01 0.191E+00 0.05 1.0 T 125 -109.9042883 0.516320E+00 0.243E+00 0.02 1.0 T 126 -108.7660909 0.113820E+01 0.318E+00 0.02 1.0 T 127 -109.8591008 -0.109301E+01 0.250E+00 0.02 1.0 T 128 -108.7879498 0.107115E+01 0.316E+00 0.02 1.0 T 129 -108.0984104 0.689539E+00 0.447E+00 0.00 1.0 T 130 -108.7574629 -0.659053E+00 0.320E+00 0.02 1.0 T 131 -110.1913117 -0.143385E+01 0.198E+00 0.01 1.0 T 132 -108.8967628 0.129455E+01 0.370E+00 0.03 1.0 T 133 -108.7691987 0.127564E+00 0.319E+00 0.02 1.0 T 134 -107.5008365 0.126836E+01 0.504E+00 0.02 1.0 T 135 -109.2673249 -0.176649E+01 0.272E+00 0.01 1.0 T 136 -110.4248256 -0.115750E+01 0.191E+00 0.05 1.0 T 137 -109.0441173 0.138071E+01 0.352E+00 0.03 1.0 T 138 -108.7976677 0.246450E+00 0.315E+00 0.02 1.0 T 139 -106.9083750 0.188929E+01 0.561E+00 0.02 1.0 T 140 -110.2651871 -0.335681E+01 0.185E+00 0.04 1.0 T 141 -108.7572249 0.150796E+01 0.320E+00 0.02 1.0 T 142 -106.8967647 0.186046E+01 0.563E+00 0.02 1.0 T 143 -108.8164484 -0.191968E+01 0.313E+00 0.02 1.0 T 144 -109.2299872 -0.413539E+00 0.333E+00 0.03 1.0 T 145 -108.8102328 0.419754E+00 0.314E+00 0.02 1.0 T 146 -108.6896178 0.120615E+00 0.389E+00 0.03 1.0 T 147 -108.8004539 -0.110836E+00 0.315E+00 0.02 1.0 T 148 -109.5996682 -0.799214E+00 0.284E+00 0.03 1.0 T 149 -109.9296911 -0.330023E+00 0.235E+00 0.02 1.0 T 150 -110.2803160 -0.350625E+00 0.183E+00 0.02 1.0 T 151 -110.3365393 -0.562233E-01 0.187E+00 0.05 1.0 T 152 -109.0287719 0.130777E+01 0.294E+00 0.02 1.0 T 153 -106.6316361 0.239714E+01 0.588E+00 0.02 1.0 T 154 -110.4358523 -0.380422E+01 0.184E+00 0.05 1.0 T 155 -108.7867746 0.164908E+01 0.317E+00 0.02 1.0 T 156 -108.2492801 0.537495E+00 0.432E+00 0.01 1.0 T 157 -108.7622631 -0.512983E+00 0.319E+00 0.02 1.0 T 158 -109.2981994 -0.535936E+00 0.322E+00 0.03 1.0 T 159 -109.2265455 0.716539E-01 0.276E+00 0.02 1.0 T 160 -108.2732615 0.953284E+00 0.429E+00 0.01 1.0 T 161 -108.7872733 -0.514012E+00 0.317E+00 0.02 1.0 T 162 -109.5921892 -0.804916E+00 0.283E+00 0.03 1.0 T 163 -110.0867454 -0.494556E+00 0.208E+00 0.00 1.0 T 164 -110.3643404 -0.277595E+00 0.174E+00 0.03 1.0 T 165 -110.4251637 -0.608233E-01 0.188E+00 0.05 1.0 T 166 -110.2464270 0.178737E+00 0.187E+00 0.04 1.0 T 167 -110.4357255 -0.189298E+00 0.184E+00 0.05 1.0 T 168 -110.4101802 0.255453E-01 0.188E+00 0.05 1.0 T 169 -110.1907844 0.219396E+00 0.189E+00 0.03 1.0 T 170 -110.0113416 0.179443E+00 0.201E+00 0.02 1.0 T 171 -110.4015920 -0.390250E+00 0.187E+00 0.05 1.0 T 172 -110.3375826 0.640095E-01 0.185E+00 0.05 1.0 T 173 -110.4292144 -0.916318E-01 0.186E+00 0.05 1.0 T 174 -110.4153777 0.138366E-01 0.187E+00 0.05 1.0 T 175 -110.2270837 0.188294E+00 0.186E+00 0.04 1.0 T 176 -110.2987697 -0.716861E-01 0.184E+00 0.05 1.0 T 177 -110.3229447 -0.241750E-01 0.184E+00 0.05 1.0 T 178 -110.4263574 -0.103413E+00 0.186E+00 0.05 1.0 T 179 -110.3922472 0.341103E-01 0.186E+00 0.05 1.0 T 180 -110.1694742 0.222773E+00 0.189E+00 0.03 1.0 T 181 -110.4258915 -0.256417E+00 0.185E+00 0.05 1.0 T 182 -110.2652381 0.160653E+00 0.184E+00 0.04 1.0 T 183 -110.3994111 -0.134173E+00 0.186E+00 0.05 1.0 T 184 -110.3773177 0.220934E-01 0.185E+00 0.05 1.0 T 185 -110.3886554 -0.113377E-01 0.185E+00 0.05 1.0 T 186 -110.3482163 0.404391E-01 0.184E+00 0.05 1.0 T 187 -110.3486317 -0.415349E-03 0.184E+00 0.05 1.0 T 188 -110.4260560 -0.774243E-01 0.176E+00 0.05 1.0 T 189 -110.3970056 0.290504E-01 0.172E+00 0.04 1.0 T 190 -110.3486824 0.483232E-01 0.181E+00 0.05 1.0 T 191 -110.4288183 -0.801359E-01 0.176E+00 0.05 1.0 T 192 -110.3258399 0.102978E+00 0.175E+00 0.03 1.0 T 193 -110.4131360 -0.872961E-01 0.181E+00 0.05 1.0 T 194 -110.4331223 -0.199863E-01 0.176E+00 0.05 1.0 T 195 -110.4024028 0.307195E-01 0.170E+00 0.04 1.0 T 196 -110.4157882 -0.133854E-01 0.180E+00 0.05 1.0 T 197 -110.4319775 -0.161893E-01 0.178E+00 0.05 1.0 T 198 -110.4087058 0.232717E-01 0.170E+00 0.05 1.0 T 199 -110.4330422 -0.243364E-01 0.176E+00 0.05 1.0 T 200 -110.4338397 -0.797461E-03 0.176E+00 0.05 1.0 T 201 -110.4326641 0.117564E-02 0.172E+00 0.05 1.0 T 202 -110.4350145 -0.235046E-02 0.174E+00 0.05 1.0 T 203 -110.4353777 -0.363204E-03 0.172E+00 0.05 1.0 T 204 -110.4341935 0.118424E-02 0.170E+00 0.05 1.0 T 205 -110.4355970 -0.140349E-02 0.171E+00 0.05 1.0 T 206 -110.4339192 0.167782E-02 0.169E+00 0.05 1.0 T 207 -110.4334548 0.464359E-03 0.168E+00 0.05 1.0 T 208 -110.4289293 0.452545E-02 0.164E+00 0.05 1.0 T 209 -110.4208685 0.806084E-02 0.162E+00 0.05 1.0 T 210 -110.4068908 0.139777E-01 0.161E+00 0.04 1.0 T 211 -110.3922097 0.146811E-01 0.161E+00 0.04 1.0 T 212 -110.3680594 0.241503E-01 0.163E+00 0.03 1.0 T 213 -110.3469439 0.211155E-01 0.166E+00 0.03 1.0 T 214 -110.3141608 0.327831E-01 0.170E+00 0.02 1.0 T 215 -110.2943998 0.197610E-01 0.173E+00 0.02 1.0 T 216 -110.2609705 0.334293E-01 0.179E+00 0.01 1.0 T 217 -110.2545364 0.643411E-02 0.180E+00 0.01 1.0 T 218 -110.2045293 0.500070E-01 0.188E+00 0.01 1.0 T 219 -110.2251369 -0.206075E-01 0.185E+00 0.01 1.0 T 220 -110.2019132 0.232237E-01 0.189E+00 0.01 1.0 T 221 -110.2565652 -0.546520E-01 0.181E+00 0.01 1.0 T 222 -110.2675659 -0.110008E-01 0.180E+00 0.02 1.0 T 223 -110.3409533 -0.733873E-01 0.171E+00 0.03 1.0 T 224 -110.3456736 -0.472030E-02 0.170E+00 0.03 1.0 T 225 -110.3722000 -0.265265E-01 0.168E+00 0.03 1.0 T 226 -110.3391201 0.330799E-01 0.170E+00 0.03 1.0 T 227 -110.3454028 -0.628268E-02 0.170E+00 0.03 1.0 T 228 -110.3203162 0.250867E-01 0.172E+00 0.02 1.0 T 229 -110.3286267 -0.831059E-02 0.171E+00 0.03 1.0 T 230 -110.3171475 0.114793E-01 0.172E+00 0.02 1.0 T 231 -110.3226265 -0.547903E-02 0.172E+00 0.02 1.0 T 232 -110.3186925 0.393398E-02 0.172E+00 0.02 1.0 T 233 -110.3761838 -0.574912E-01 0.167E+00 0.04 1.0 T 234 -110.3455730 0.306107E-01 0.167E+00 0.03 1.0 T 235 -110.4084672 -0.628942E-01 0.165E+00 0.04 1.0 T 236 -110.2995042 0.108963E+00 0.167E+00 0.02 1.0 T 237 -110.4403595 -0.140855E+00 0.173E+00 0.04 1.0 T 238 -109.2502722 0.119009E+01 0.310E+00 0.03 1.0 T 239 -109.5973906 -0.347118E+00 0.241E+00 0.01 1.0 T 240 -108.8930876 0.704303E+00 0.354E+00 0.02 1.0 T 241 -109.6410194 -0.747932E+00 0.234E+00 0.01 1.0 T 242 -110.2289362 -0.587917E+00 0.174E+00 0.02 1.0 T 243 -110.1993712 0.295649E-01 0.175E+00 0.03 1.0 T 244 -107.0742066 0.312516E+01 0.548E+00 0.03 1.0 T 245 -110.3112174 -0.323701E+01 0.162E+00 0.02 1.0 T 246 -108.7762493 0.153497E+01 0.318E+00 0.02 1.0 T 247 -109.0589088 -0.282660E+00 0.341E+00 0.03 1.0 T 248 -108.8564106 0.202498E+00 0.312E+00 0.02 1.0 T 249 -110.2287962 -0.137239E+01 0.178E+00 0.03 1.0 T 250 -109.7939497 0.434847E+00 0.239E+00 0.02 1.0 T SCC iter. ... 0 min, 7.162 sec gradient ... 0 min, 0.159 sec ================ final structure: ================ 50 xtb: 6.7.1 (edcfbbe) Cl -1.88100100000000 -1.98840100000000 -4.39637600000000 Cl -4.76101100000000 -3.97292900000000 -0.15759100000000 Cl -4.74028600000000 -2.67471300000000 -3.09906600000000 S 3.97225700000000 -5.85174400000000 -1.96086800000000 F 0.58575000000000 -2.56849600000000 2.24228400000000 F 1.88777400000000 -1.75368200000000 0.70395300000000 F -0.23745800000000 -1.33025300000000 0.65957800000000 F 11.16273800000000 -4.30108700000000 -5.18397300000000 F 11.53763100000000 -3.46598400000000 -7.15855600000000 F 10.71608000000000 -2.19913000000000 -5.58713900000000 O 0.21058000000000 -4.68146800000000 0.96350400000000 O 6.24721800000000 -8.77185600000000 -3.25839000000000 O 7.58438600000000 -4.09156500000000 -4.28208800000000 N 0.93201800000000 -5.80961900000000 0.52934600000000 N 6.37320600000000 -6.51634900000000 -3.52069100000000 N 8.70820600000000 -5.07902700000000 -6.01872000000000 C 0.43486600000000 -3.57407100000000 0.05009000000000 C 1.70387600000000 -3.97888300000000 -0.70514800000000 C -0.83815400000000 -3.43536600000000 -0.80908400000000 C 1.76746800000000 -5.42127400000000 -0.36302500000000 C 0.66814700000000 -2.30464300000000 0.91588700000000 C 2.72000900000000 -6.34418700000000 -0.93045700000000 C -2.09354000000000 -3.76820600000000 -0.26079900000000 C -0.82806500000000 -2.88508200000000 -2.10081600000000 C 2.77632600000000 -7.69462200000000 -0.69360100000000 C 3.83115400000000 -8.36114100000000 -1.40187700000000 C 4.60518000000000 -7.45377200000000 -2.13501700000000 C -2.02393800000000 -2.67291000000000 -2.81153400000000 C -3.28840300000000 -3.54834000000000 -0.96171200000000 C -3.26461100000000 -2.99021900000000 -2.24333300000000 C 3.95137600000000 -9.84708600000000 -1.26332300000000 C 5.78578100000000 -7.66318600000000 -2.99712600000000 C 7.54878600000000 -6.52703100000000 -4.38396100000000 C 7.92945500000000 -5.11105400000000 -4.87610500000000 C 9.26053900000000 -3.82857900000000 -6.57251600000000 C 10.67764900000000 -3.44357100000000 -6.10974300000000 H 1.67384200000000 -3.82946400000000 -1.78626000000000 H 2.61584600000000 -3.51762900000000 -0.31612500000000 H -2.15527200000000 -4.19271500000000 0.74250600000000 H 0.10385100000000 -2.58278900000000 -2.57524500000000 H 2.07176500000000 -8.20115400000000 -0.04057800000000 H 4.19059500000000 -10.10327600000000 -0.22338900000000 H 2.97657100000000 -10.30611600000000 -1.48128400000000 H 4.69099900000000 -10.30137600000000 -1.91977600000000 H 6.03639500000000 -5.61031400000000 -3.21227600000000 H 8.39121700000000 -6.92890700000000 -3.81325900000000 H 7.34682800000000 -7.17921400000000 -5.23799700000000 H 9.02748700000000 -5.95144700000000 -6.42251400000000 H 9.26986900000000 -3.95528100000000 -7.66144800000000 H 8.57337000000000 -3.00466900000000 -6.35073700000000 Bond Distances (Angstroems) --------------------------- Cl1-C28=1.7323 Cl2-C29=1.7307 Cl3-C30=1.7348 S4-C22=1.6948 S4-C27=1.7313 F5-C21=1.3549 F6-C21=1.3550 F7-C21=1.3547 F8-C36=1.3519 F9-C36=1.3565 F10-C36=1.3503 O11-N14=1.4077 O11-C17=1.4529 O12-C32=1.2290 O13-C34=1.2293 N14-O11=1.4077 N14-C20=1.2826 N15-C32=1.3908 N15-C33=1.4585 N15-H45=1.0146 N16-C34=1.3831 N16-C35=1.4749 N16-H48=1.0130 C17-O11=1.4529 C17-C18=1.5312 C17-C19=1.5421 C17-C21=1.5542 C18-C17=1.5312 C18-C20=1.4838 C18-H37=1.0918 C18-H38=1.0935 C19-C17=1.5421 C19-C23=1.4097 C19-C24=1.4041 C20-N14=1.2826 C20-C18=1.4838 C20-C22=1.4426 C21-F5=1.3549 C21-F6=1.3550 C21-F7=1.3547 C21-C17=1.5542 C22-S4=1.6948 C22-C20=1.4426 C22-C25=1.3722 C23-C19=1.4097 C23-C29=1.4026 C23-H39=1.0912 C24-C19=1.4041 C24-C28=1.4072 C24-H40=1.0885 C25-C22=1.3722 C25-C26=1.4348 C25-H41=1.0860 C26-C25=1.4348 C26-C27=1.4000 C26-C31=1.4972 C27-S4=1.7313 C27-C26=1.4000 C27-C32=1.4768 C28-Cl1=1.7323 C28-C24=1.4072 C28-C30=1.4010 C29-Cl2=1.7307 C29-C23=1.4026 C29-C30=1.3981 C30-Cl3=1.7348 C30-C28=1.4010 C30-C29=1.3981 C31-C26=1.4972 C31-H42=1.0974 C31-H43=1.0993 C31-H44=1.0883 C32-O12=1.2290 C32-N15=1.3908 C32-C27=1.4768 C33-N15=1.4585 C33-C34=1.5466 C33-H46=1.0940 C33-H47=1.0934 C34-O13=1.2293 C34-N16=1.3831 C34-C33=1.5466 C35-N16=1.4749 C35-C36=1.5397 C35-H49=1.0963 C35-H50=1.0955 C36-F8=1.3519 C36-F9=1.3565 C36-F10=1.3503 C36-C35=1.5397 H37-C18=1.0918 H38-C18=1.0935 H39-C23=1.0912 H40-C24=1.0885 H41-C25=1.0860 H42-C31=1.0974 H43-C31=1.0993 H44-C31=1.0883 H45-N15=1.0146 H46-C33=1.0940 H47-C33=1.0934 H48-N16=1.0130 H49-C35=1.0963 H50-C35=1.0955 C H Rav=1.0929 sigma=0.0038 Rmin=1.0860 Rmax=1.0993 12 C C Rav=1.4580 sigma=0.0615 Rmin=1.3722 Rmax=1.5542 18 N H Rav=1.0138 sigma=0.0008 Rmin=1.0130 Rmax=1.0146 2 N C Rav=1.3980 sigma=0.0681 Rmin=1.2826 Rmax=1.4749 5 O C Rav=1.3037 sigma=0.1055 Rmin=1.2290 Rmax=1.4529 3 O N Rav=1.4077 sigma=0.0000 Rmin=1.4077 Rmax=1.4077 1 F C Rav=1.3539 sigma=0.0021 Rmin=1.3503 Rmax=1.3565 6 S C Rav=1.7131 sigma=0.0182 Rmin=1.6948 Rmax=1.7313 2 Cl C Rav=1.7326 sigma=0.0017 Rmin=1.7307 Rmax=1.7348 3 selected bond angles (degree) -------------------- C27-S4-C22= 93.58 selected dihedral angles (degree) --------------------------------- ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 182 : : # atomic orbitals 178 : : # shells 90 : : # electrons 196 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation false : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : : net charge 0 : : unpaired electrons 0 : ................................................... iter E dE RMSdq gap omega full diag 1 -55.9485623 -0.559486E+02 0.184E+01 0.15 0.0 T 2 137.7560831 0.193705E+03 0.243E+01 0.19 1.0 T 3 152.6555889 0.148995E+02 0.279E+01 0.07 1.0 T 4 -110.6466340 -0.263302E+03 0.109E+01 0.37 1.0 T 5 -116.0433762 -0.539674E+01 0.738E+00 0.01 1.0 T 6 -116.7747981 -0.731422E+00 0.593E+00 0.26 1.0 T 7 -111.3080280 0.546677E+01 0.802E+00 0.76 1.0 T 8 -112.1221397 -0.814112E+00 0.671E+00 0.30 1.0 T 9 -112.5584408 -0.436301E+00 0.605E+00 0.21 1.0 T 10 -113.6719661 -0.111353E+01 0.427E+00 0.12 1.0 T 11 -116.1155394 -0.244357E+01 0.301E+00 0.16 1.0 T 12 -115.4027451 0.712794E+00 0.333E+00 0.29 1.0 T 13 -116.8164193 -0.141367E+01 0.180E+00 0.02 1.0 T 14 -117.0898775 -0.273458E+00 0.171E+00 0.55 1.0 T 15 -117.1028130 -0.129355E-01 0.155E+00 0.57 1.0 T 16 -117.1168164 -0.140034E-01 0.126E+00 0.96 1.0 T 17 -117.1293960 -0.125796E-01 0.955E-01 1.59 1.0 T 18 -117.1352227 -0.582673E-02 0.827E-01 1.91 1.0 T 19 -117.1416302 -0.640750E-02 0.612E-01 2.42 1.0 T 20 -117.1450368 -0.340654E-02 0.437E-01 2.58 1.0 T 21 -117.1470315 -0.199471E-02 0.320E-01 2.62 1.0 T 22 -117.1477933 -0.761807E-03 0.250E-01 2.63 1.0 T 23 -117.1482564 -0.463095E-03 0.199E-01 2.62 1.0 T 24 -117.1484627 -0.206351E-03 0.143E-01 2.62 1.0 T 25 -117.1485932 -0.130456E-03 0.953E-02 2.61 1.0 T 26 -117.1486829 -0.896886E-04 0.736E-02 2.60 1.0 T 27 -117.1487539 -0.710377E-04 0.602E-02 2.61 1.0 T 28 -117.1488231 -0.691864E-04 0.434E-02 2.62 1.0 T 29 -117.1488375 -0.143862E-04 0.325E-02 2.62 1.0 T 30 -117.1488416 -0.411228E-05 0.264E-02 2.62 1.0 T 31 -117.1488485 -0.693273E-05 0.181E-02 2.62 1.0 T 32 -117.1488508 -0.227516E-05 0.132E-02 2.62 1.1 T 33 -117.1488521 -0.125017E-05 0.960E-03 2.62 1.5 T 34 -117.1488526 -0.577143E-06 0.751E-03 2.62 1.9 T 35 -117.1488530 -0.392388E-06 0.557E-03 2.62 2.5 T 36 -117.1488533 -0.327956E-06 0.375E-03 2.62 3.8 T 37 -117.1488535 -0.131352E-06 0.237E-03 2.62 6.0 T 38 -117.1488535 -0.539641E-07 0.170E-03 2.62 8.3 T 39 -117.1488536 -0.338519E-07 0.107E-03 2.62 13.2 T 40 -117.1488536 -0.103483E-07 0.737E-04 2.62 19.2 T 41 -117.1488536 -0.707897E-08 0.483E-04 2.62 29.3 T *** convergence criteria satisfied after 41 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0785290 -29.3483 ... ... ... ... 92 2.0000 -0.4402839 -11.9807 93 2.0000 -0.4251655 -11.5693 94 2.0000 -0.4225886 -11.4992 95 2.0000 -0.4206234 -11.4457 96 2.0000 -0.4193618 -11.4114 97 2.0000 -0.4152150 -11.2986 98 2.0000 -0.4111674 -11.1884 (HOMO) 99 -0.3149441 -8.5701 (LUMO) 100 -0.2861722 -7.7871 101 -0.2826858 -7.6923 102 -0.2611079 -7.1051 103 -0.2595846 -7.0637 ... ... ... 178 0.6679924 18.1770 ------------------------------------------------------------- HL-Gap 0.0962233 Eh 2.6184 eV Fermi-level -0.3630558 Eh -9.8793 eV SCC (total) 0 d, 0 h, 0 min, 1.120 sec SCC setup ... 0 min, 0.002 sec ( 0.171%) Dispersion ... 0 min, 0.002 sec ( 0.187%) classical contributions ... 0 min, 0.000 sec ( 0.039%) integral evaluation ... 0 min, 0.042 sec ( 3.791%) iterations ... 0 min, 0.936 sec ( 83.606%) molecular gradient ... 0 min, 0.134 sec ( 11.924%) printout ... 0 min, 0.003 sec ( 0.277%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -116.227323357538 Eh :: :: gradient norm 0.439598266480 Eh/a0 :: :: HOMO-LUMO gap 2.618369040951 eV :: ::.................................................:: :: SCC energy -117.149048182877 Eh :: :: -> isotropic ES 0.184735309764 Eh :: :: -> anisotropic ES 0.001885092062 Eh :: :: -> anisotropic XC -0.010067028340 Eh :: :: -> dispersion -0.060873170154 Eh :: :: repulsion energy 0.921724825340 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: last geometry written to: xtblast.xyz ######################################################################## [ERROR] Program stopped due to fatal error -7- Geometry optimization failed -6- xtb_geoopt: Trying to recover from failed geometry optimization -5- xtb_geoopt: Geometry optimization did not converge -4- optimizer_ancopt: Could not relax/optimize structure -3- optimizer_relax: SCF not converged, aborting... -2- xtb_calculator_singlepoint: Electronic structure method terminated -1- scf: Self consistent charge iterator did not converge ########################################################################