# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f6d485c5-0e93-42d2-892a-9356460df9ae/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 CaHfO3 / Pnma (62) / materials id 754853](https://mdr.nims.go.jp/datasets/088553e5-e97d-4fdf-b854-ab58dd1720d0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Ca Hf O   1.0     5.7015757899999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9180321300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5206747600000003 Ca Hf O   4   4  12Direct   0.4494564700000000  0.7500000000000000  0.0132738400000000   0.9494564700000000  0.7500000000000000  0.4867261600000000   0.0505435300000000  0.2500000000000000  0.5132738400000000   0.5505435300000000  0.2500000000000000  0.9867261600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.9615671900000000  0.2500000000000000  0.1046226500000000   0.7013255100000000  0.5554897900000000  0.1987836300000000   0.7013255100000000  0.9445102100000000  0.1987836300000000   0.2013255100000000  0.5554897900000000  0.3012163700000000   0.2013255100000000  0.9445102100000000  0.3012163700000000   0.4615671900000000  0.2500000000000000  0.3953773500000000   0.5384328100000000  0.7500000000000000  0.6046226500000000   0.7986744900000000  0.0554897900000000  0.6987836300000000   0.7986744900000000  0.4445102100000000  0.6987836300000000   0.2986744900000000  0.0554897900000000  0.8012163700000000   0.2986744900000000  0.4445102100000000  0.8012163700000000   0.0384328100000000  0.7500000000000000  0.8953773500000000vasp-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     3     2     4 0.000 0.000 0.000