# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c6210056-972b-4365-9043-ee81d24c083f/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 PdI2 / P2_1/c (14) / materials id 27747](https://mdr.nims.go.jp/datasets/ef255026-3f98-4916-8c76-5cecad838056)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>    <rc><c>  96</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </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 Pd I   1.0     6.7509430100000003    0.0000000000000000   -0.1042500600000000     0.0000000000000000    8.2270035999999998    0.0000000000000000    -1.7723222599999999    0.0000000000000000    6.5603556200000002 Pd I   4   8Direct   0.7560731400000000  0.6244739000000000  0.9953117600000000   0.2439268600000000  0.1244739000000000  0.5046882400000000   0.2439268600000000  0.3755261000000000  0.0046882400000000   0.7560731400000000  0.8755261000000000  0.4953117600000000   0.9888108100000000  0.0981002500000000  0.7291368200000000   0.0111891900000000  0.5981002500000000  0.7708631800000000   0.0111891900000000  0.9018997500000000  0.2708631800000000   0.9888108100000000  0.4018997500000000  0.2291368200000000   0.4683551000000000  0.3462768700000000  0.7478515500000000   0.5316449000000000  0.8462768700000000  0.7521484500000000   0.5316449000000000  0.6537231299999999  0.2521484500000000   0.4683551000000000  0.1537231300000000  0.2478515500000000vasp-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     2     3 0.000 0.000 0.000