# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/81dc347d-d168-4e77-b445-5c08c04909a1/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 K2PdO2 / Immm (71) / materials id 540584](https://mdr.nims.go.jp/datasets/9e70a2de-73e9-48b2-8c06-5fb5e11c4339)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>    <rc><c>  48</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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 Pd K O   1.0     3.1375374300000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.0388648399999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6001038899999998 Pd K O   2   4   4Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.1762621100000000   0.0000000000000000  0.5000000000000000  0.8237378900000000   0.5000000000000000  0.0000000000000000  0.6762621100000000   0.5000000000000000  0.0000000000000000  0.3237378900000000   0.5000000000000000  0.2180217500000000  0.0000000000000000   0.5000000000000000  0.7819782500000000  0.0000000000000000   0.0000000000000000  0.7180217500000000  0.5000000000000000   0.0000000000000000  0.2819782500000000  0.5000000000000000vasp-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     6     3     2 0.000 0.000 0.000