# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/78abcadd-55cf-4c68-95b5-81a07526b65b/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 GaSe / P-6m2 (187) / materials id 1572](https://mdr.nims.go.jp/datasets/1681d5e3-209b-4abf-b0b4-bf54fa2876c8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  64</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 = 367.498300     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 = 367.498300     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 Ga Se   1.0     3.7476669500000002    0.0000000000000000    0.0000000000000000    -1.8738334900000000    3.2455747900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.1279448199999997 Ga Se   4   4Direct   0.0000000000000000  0.0000000000000000  0.9247323000000000   0.0000000000000000  0.0000000000000000  0.0752677000000000   0.6666666700000000  0.3333333300000000  0.5752372700000000   0.6666666700000000  0.3333333300000000  0.4247627300000000   0.6666666700000000  0.3333333300000000  0.1479574100000000   0.6666666700000000  0.3333333300000000  0.8520425899999999   0.3333333300000000  0.6666666700000000  0.3520715500000000   0.3333333300000000  0.6666666700000000  0.6479284500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     6     6     1 0.000 0.000 0.000