# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a41493cf-0e87-4980-b47b-d0e0b7d9231b/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 HgF / I4/mmm (139) / materials id 706](https://mdr.nims.go.jp/datasets/063780c2-c26c-41a1-8773-07d8d30d194b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  72</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </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 F Hg   1.0     3.6500883100000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.6500883100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9691807000000008 F Hg   4   4Direct   0.5000000000000000  0.5000000000000000  0.1871996400000000   0.0000000000000000  0.0000000000000000  0.3128003600000000   0.0000000000000000  0.0000000000000000  0.6871996400000000   0.5000000000000000  0.5000000000000000  0.8128003600000000   0.5000000000000000  0.5000000000000000  0.3841035300000000   0.0000000000000000  0.0000000000000000  0.1158964700000000   0.0000000000000000  0.0000000000000000  0.8841035300000000   0.5000000000000000  0.5000000000000000  0.6158964700000000vasp-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     2 0.000 0.000 0.000