# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4207cd46-ccd7-4d13-8934-5e5da9f78582/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for GeS / Pnma (62) / materials id 2242](https://mdr.nims.go.jp/datasets/6589ff8e-33d6-4cea-9492-19289383d1a7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  72</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 403.382200     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell S Ge   1.0    10.3133367299999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.6703851599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.1327726399999998 S Ge   4   4Direct   0.6480732800000000  0.2500000000000000  0.4983726500000000   0.3519267200000000  0.7500000000000000  0.5016273500000000   0.8519267200000000  0.7500000000000000  0.9983726500000000   0.1480732800000000  0.2500000000000000  0.0016273500000000   0.8800896700000000  0.2500000000000000  0.3840725100000000   0.1199103300000000  0.7500000000000000  0.6159274900000000   0.6199103300000000  0.7500000000000000  0.8840725100000000   0.3800896700000000  0.2500000000000000  0.1159274900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     5     4 0.000 0.000 0.000