# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/632e0507-f3e7-4c59-8a82-65bf0b165fec/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 HBr / Cmc2_1 (36) / materials id 632229](https://mdr.nims.go.jp/datasets/30d43277-8641-4084-8801-ec82e8f4a12d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  72</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 325.000000     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 = 325.000000     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 H Br   1.0     6.2668173300000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.1474890999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1381610499999999 H Br   4   4Direct   0.5000000000000000  0.5373648200000001  0.6941166900000000   0.5000000000000000  0.4626351800000000  0.1941166900000000   0.0000000000000000  0.0373648200000000  0.6941166900000000   0.0000000000000000  0.9626351800000000  0.1941166900000000   0.5000000000000000  0.7432689800000001  0.4848833100000000   0.5000000000000000  0.2567310200000000  0.9848833100000000   0.0000000000000000  0.2432689800000000  0.4848833100000000   0.0000000000000000  0.7567310200000000  0.9848833100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 325.000000     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     3     4     4 0.000 0.000 0.000