# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0563c80f-f617-4729-98ee-13b10cfb7809/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 BeF2 / P3_121 (152) / materials id 15951](https://mdr.nims.go.jp/datasets/f6e6320b-bd90-4fa5-aa66-d94c4c99d73b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  48</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Be F   1.0     4.7443132400000003    0.0000000000000000    0.0000000000000000    -2.3721566100000002    4.1086957799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1957662899999999 Be F   3   6Direct   0.4678058000000000  0.4678058000000000  0.5000000000000000   0.0000000000000000  0.5321942000000000  0.1666666700000000   0.5321942000000000  0.0000000000000000  0.8333333300000000   0.4146426900000000  0.1437095400000000  0.6168442900000000   0.7290668400000000  0.5853573100000000  0.2835109500000000   0.8562904600000000  0.2709331600000000  0.9501776199999999   0.1437095400000000  0.4146426900000000  0.3831557100000000   0.5853573100000000  0.7290668400000000  0.7164890500000001   0.2709331600000000  0.8562904600000000  0.0498223800000000vasp-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     5     5     4 0.000 0.000 0.000