# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/760bf4a4-a5a9-4886-914c-34362645d46c/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 GaHO2 / Pmn2_1 (31) / materials id 23803](https://mdr.nims.go.jp/datasets/fb0817ff-eb3d-4f43-b32a-b8b17fc1842a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     7     5     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  36</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 H O Ga   1.0     2.9695231400000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.3015440199999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.9027592100000001 H O Ga   2   4   2Direct   0.5000000000000000  0.2876316200000000  0.0135528000000000   0.0000000000000000  0.7123683800000000  0.5135528000000000   0.0000000000000000  0.5094784000000000  0.6421404900000001   0.5000000000000000  0.4905216000000000  0.1421404900000000   0.0000000000000000  0.9865354300000000  0.3557105700000000   0.5000000000000000  0.0134645700000000  0.8557105700000001   0.5000000000000000  0.2317836400000000  0.5018961500000000   0.0000000000000000  0.7682163600000000  0.0018961500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     7     5     4 0.000 0.000 0.000