# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/84eaca7d-90bc-4bf5-8d61-61d20ff96a57/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 PdSe2 / Pbca (61) / materials id 2418](https://mdr.nims.go.jp/datasets/5f337ca6-9334-46e8-b550-459df1522059)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  48</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/POSCAR-unitcell Se Pd   1.0     6.1384461799999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.1385263200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.1385213099999998 Se Pd   8   4Direct   0.6178255600000000  0.1178284900000000  0.1178268900000000   0.1178255600000000  0.3821715100000000  0.8821731100000000   0.3821744400000000  0.6178284900000000  0.3821731100000000   0.8821744400000000  0.8821715100000000  0.6178268900000000   0.1178255600000000  0.1178284900000000  0.3821731100000000   0.6178255600000000  0.3821715100000000  0.6178268900000000   0.8821744400000000  0.6178284900000000  0.1178268900000000   0.3821744400000000  0.8821715100000000  0.8821731100000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  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     2 0.000 0.000 0.000