# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3ebc9cf6-0076-4f27-a1c4-cebab872e6d4/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 GeSe / Pnma (62) / materials id 700](https://mdr.nims.go.jp/datasets/837bff96-3dba-42f5-8b79-e2cd8b39fccc)

## 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>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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 Ge Se   1.0    10.7632262200000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.8713436300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.2330968100000002 Ge Se   4   4Direct   0.1208455600000000  0.2500000000000000  0.1028376900000000   0.8791544400000000  0.7500000000000000  0.8971623100000000   0.3791544400000000  0.7500000000000000  0.6028376900000000   0.6208455600000000  0.2500000000000000  0.3971623100000000   0.8557539100000000  0.2500000000000000  0.4955863300000000   0.1442460900000000  0.7500000000000000  0.5044136699999999   0.6442460900000000  0.7500000000000000  0.9955863300000000   0.3557539100000000  0.2500000000000000  0.0044136700000000vasp-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