# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9788df00-c1f6-4858-a5c9-cab053035ad9/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 HfO2 / Pca2_1 (29) / materials id 685097](https://mdr.nims.go.jp/datasets/2a7adb0e-fbb2-4c58-9a88-1a1208d84044)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  96</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 Hf O   1.0     5.2046710000000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.9983499000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.0207290599999999 Hf O   4   8Direct   0.0333209000000000  0.2678786700000000  0.2421418100000000   0.4666791000000000  0.2678786700000000  0.7421418100000000   0.5333209000000000  0.7321213300000000  0.2421418100000000   0.9666791000000000  0.7321213300000000  0.7421418100000000   0.3679028700000000  0.0720015800000000  0.3797541700000000   0.1320971300000000  0.0720015800000000  0.8797541700000000   0.7349785000000000  0.4593772500000000  0.4911040100000000   0.7650215000000000  0.4593772500000000  0.9911040100000000   0.2650215000000000  0.5406227500000000  0.9911040100000000   0.2349785000000000  0.5406227500000000  0.4911040100000000   0.8679028700000000  0.9279984200000000  0.3797541700000000   0.6320971300000000  0.9279984200000000  0.8797541700000000vasp-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     4     4     4 0.000 0.000 0.000