I posted a new issue regarding the addition of the VASP file type OUTCAR. Feel free to ask me questions about what I mean by this and have a look at the issue I submitted.
Considering I don’t use VASP, it would help if you want to post some examples or a more thorough description of the format. Thanks.
One find in the public Rosen Group Handbook (around Andrew Rosen, Department of Chemical and Biological Engineering, Princeton/NJ) is here, section Density Functional Theory/VASP/, sub section Output Files last update by Jan 27, 2025. Perhaps he/members of his group is/are interested to provide additional assistance with additional “typical” input and output files.
outcar.tar.gz (143.2 KB)
The OUTCAR file contains all the steps performed in the PW DFT code. This means that the structures and or frequencies need some searching to find/import.
Here is an example of the listed frequencies in the OUTCAR file for a \ce{CO} calculation.
Eigenvectors and eigenvalues of the dynamical matrix
----------------------------------------------------
1 f = 63.669124 THz 400.044904 2PiTHz 2123.773308 cm-1 263.314426 meV
X Y Z dx dy dz
5.000000 5.000000 5.571723 -0.000001 -0.000008 -0.654849
5.000000 5.000000 4.428277 -0.000040 0.000005 0.755760
2 f = 1.686100 THz 10.594076 2PiTHz 56.242224 cm-1 6.973150 meV
X Y Z dx dy dz
5.000000 5.000000 5.571723 -0.380547 -0.547443 0.011688
5.000000 5.000000 4.428277 0.412565 0.620516 0.010138
3 f = 1.628831 THz 10.234249 2PiTHz 54.331965 cm-1 6.736308 meV
X Y Z dx dy dz
5.000000 5.000000 5.571723 -0.562374 0.386632 -0.008513
5.000000 5.000000 4.428277 0.606975 -0.407070 -0.007338
4 f/i= 0.002053 THz 0.012898 2PiTHz 0.068471 cm-1 0.008489 meV
X Y Z dx dy dz
5.000000 5.000000 5.571723 -0.247942 -0.493483 -0.515921
5.000000 5.000000 4.428277 -0.214791 -0.427595 -0.447048
5 f/i= 0.040763 THz 0.256121 2PiTHz 1.359705 cm-1 0.168582 meV
X Y Z dx dy dz
5.000000 5.000000 5.571723 -0.425056 -0.316683 0.524107
5.000000 5.000000 4.428277 -0.382499 -0.303044 0.454104
6 f/i= 0.064408 THz 0.404690 2PiTHz 2.148435 cm-1 0.266372 meV
X Y Z dx dy dz
5.000000 5.000000 5.571723 -0.544767 0.454982 -0.173499
5.000000 5.000000 4.428277 -0.518586 0.417828 -0.150358
Searching for either 2PiTHz or Eigenvectors and eigenvalues of the dynamical matrix would probably work to determine where the frequencies are. Note that VASP is commonly used for solid-state or catalysis so a selective frequency analysis can be performed where atoms are frozen. Even though the atoms are frozen they will show up in the frequency list only with zeroes for all the movements.
The positions are reported in the files as follows
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.00000 5.00000 5.57172 0.000000 -0.000000 -1.615007
5.00000 5.00000 4.41328 -0.000000 0.000000 1.615007
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000001 -0.001945
Note that they are in cartesian coordinates, even though VASP also uses direct/fractional coordinates I believe in the OUTCAR VASP uses cartesian coordinates. The ordering of the atoms can be found further up the file.
I will share here or on GitHub some typical OUTCAR files later this week.
Here are some basic VASP calculation results, typical files VASP users will visualize are the POSCAR (the input geometry file), the CONTCAR (the final geometry file) and lastly the OUTCAR which is the standard output file. It includes all ionic steps and if a frequency analysis is performed it will also include the vibrational modes.
vasp_examples.tar (2.9 MB)
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