# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b7b0f3dd-7919-435d-a937-3f23f834f432/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 KPPdS4 / P4_2/mnm (136) / materials id 866637](https://mdr.nims.go.jp/datasets/dee2d488-cae6-44ff-8222-2e71de7f68e2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 = 336.295700     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 P Pd S   1.0     8.5928705700000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5928705700000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4726666799999997 K P Pd S   4   4   4  16Direct   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.7490332100000000  0.7490332100000000  0.0000000000000000   0.2509667900000000  0.2509667900000000  0.0000000000000000   0.2490332100000000  0.7509667900000000  0.5000000000000000   0.7509667900000000  0.2490332100000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3589431500000000  0.3589431500000000  0.1495921900000000   0.6410568500000000  0.6410568500000000  0.1495921900000000   0.1410568500000000  0.8589431500000000  0.3504078100000000   0.8589431500000000  0.1410568500000000  0.3504078100000000   0.6410568500000000  0.6410568500000000  0.8504078100000000   0.3589431500000000  0.3589431500000000  0.8504078100000000   0.1410568500000000  0.8589431500000000  0.6495921900000000   0.8589431500000000  0.1410568500000000  0.6495921900000000   0.5129112000000000  0.2314123000000000  0.5000000000000000   0.4870888000000000  0.7685877000000000  0.5000000000000000   0.9870888000000000  0.7314123000000000  0.0000000000000000   0.0129112000000000  0.2685877000000000  0.0000000000000000   0.7685877000000000  0.4870888000000000  0.5000000000000000   0.2314123000000000  0.5129112000000000  0.5000000000000000   0.2685877000000000  0.0129112000000000  0.0000000000000000   0.7314123000000000  0.9870888000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     2     2     2 0.000 0.000 0.000