XtalOpt with Quantum Espresso (PWSCF)

Hello everybody,

i’m pretty new with xtalopt and trying to run it with pwscf from Quantum Espresso (with which i am pretty used). I’m using xtalopt under windows 10. My problem is that i always get an “error: restart job, job failed” message in the Progress Manager. Pretty fast (after 1 second or so).
The output files are empty, but the randomly generated input files are okay. The error-file tells: “progress cannot access the file, since it is used from another progress”.
I worked througout the complete tutorial and i understand the working principle of xtalopt. According to data file properties all users have complete access to all the files. So i think this isn’t due to permission properties or so. I also produced very simple optimization steps by my own to exclude any problems with the input, but it still tells the same.
Is it maybe that the Quantum Espresso Version is too young and xtalopt cannot handle pw.x input or output files? Or is it something else?
I would be very glad for any suggestions or ideas.
Kind regards
Markus

While XtalOpt runs as part of Avogadro, we’re not the XtalOpt developers.

I can suggest a few things.

First off, if you submit the input file manually, does it run? That answers your question if the QE version is too new to work with XtalOpt.

Secondly, are you trying to run Quantum Espresso on the local computer, or is XtalOpt expecting to submit to a remote queue - in the latter case, you may not have SSH keys set up properly.

Either way, the new XtalOpt site is http://xtalopt.github.io

Hi ghutchis,

first of all thanks for your reply. I checked running the randomly generated input file manually with pw.x, and it works. Second, i do all the calculations locally. So i think the problem isn’t arising from this.
I’m dealing with this problem since several days. Maybe you have an idea about the error file. It always says:“Process cannot access the file, because it is used from another process”?

Best regards
Markus

Please find attached the xtalopt opt step 1 and the generated Input file:

&CONTROL
nstep = 100,
etot_conv_thr= 1.0D-3,
forc_conv_thr= 1.0D-2,
calculation = “relax”,
pseudo_dir = “C:/cygwin64/home/Markus/QuantumEspresso/espresso-5.4.0/pseudo”,
outdir = “./tmp”,
/
&SYSTEM
ibrav = 0,
celldm(1) = 1.0,
nat = %numAtoms%,
ntyp = %numSpecies%,
ecutwfc = 20.D0,
/
&ELECTRONS
electron_maxstep = 1000,
conv_thr = 1.D-6,
mixing_beta = 0.3D0,
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
Cs 132.905 Cs.pbe-mt_fhi.UPF
Pb 207.2 Pb.pbe-mt_fhi.UPF
I 106.905 I.pbe-mt_fhi.UPF
CELL_PARAMETERS cubic
%cellVector1Bohr%
%cellVector2Bohr%
%cellVector3Bohr%
ATOMIC_POSITIONS crystal
%coordsFrac%
K_POINTS automatic
2 2 2 1 1 1

xtal.in:
&CONTROL
nstep = 100,
etot_conv_thr= 1.0D-3,
forc_conv_thr= 1.0D-2,
calculation = “relax”,
pseudo_dir = “C:/cygwin64/home/Markus/QuantumEspresso/espresso-5.4.0/pseudo”,
outdir = “./tmp”,
/
&SYSTEM
ibrav = 0,
celldm(1) = 1.0,
nat = 5,
ntyp = 3,
ecutwfc = 20.D0,
/
&ELECTRONS
electron_maxstep = 1000,
conv_thr = 1.D-6,
mixing_beta = 0.3D0,
/
&IONS
/
&CELL
cell_dynamics = ‘bfgs’,
cell_factor = 2.0D0,
press = 1.D3,
cell_dofree = ‘all’,
/
ATOMIC_SPECIES
Cs 132.905 Cs.pbe-mt_fhi.UPF
Pb 207.2 Pb.pbe-mt_fhi.UPF
I 106.905 I.pbe-mt_fhi.UPF
CELL_PARAMETERS cubic
8.34301 0 0
4.02754 13.5953 0
2.14806 4.85703 14.6922
ATOMIC_POSITIONS crystal
Cs 0 0 0
Pb 0.970641 0.0220954 0.646016
I 0.381359 0.0120853 0.653035
I 0.362194 0.557115 0.798334
I 0.489029 0.751976 0.468001
K_POINTS automatic
2 2 2 1 1 1