# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7a22ee72-010f-4f0e-986a-28ac6863d41e/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 K3H5Pd / P4/mbm (127) / materials id 642736](https://mdr.nims.go.jp/datasets/debd0f11-2f68-4d6d-86b2-b619e40666d9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  80</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 326.202500     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 = 326.202500     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 K H Pd   1.0     7.2430126399999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2430126399999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7113391699999996 K H Pd   6  10   2Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6835867200000000  0.1835867200000000  0.5000000000000000   0.3164132800000000  0.8164132800000000  0.5000000000000000   0.8164132800000000  0.6835867200000000  0.5000000000000000   0.1835867200000000  0.3164132800000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1151144200000000  0.6151144200000001  0.7994291400000000   0.8848855799999999  0.3848855800000000  0.7994291400000000   0.3848855800000000  0.1151144200000000  0.7994291400000000   0.6151144200000001  0.8848855799999999  0.7994291400000000   0.8848855799999999  0.3848855800000000  0.2005708600000000   0.1151144200000000  0.6151144200000001  0.2005708600000000   0.6151144200000001  0.8848855799999999  0.2005708600000000   0.3848855800000000  0.1151144200000000  0.2005708600000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 326.202500     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     3     3 0.000 0.000 0.000