# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/150897ef-f5c1-4be0-a44a-f31f704fdd05/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 Bi2Se3 / Pnma (62) / materials id 23164](https://mdr.nims.go.jp/datasets/1d9ee348-df43-43d3-8598-027f53e62f24)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 275.021500     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 = 275.021500     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 Se Bi   1.0    11.6972739600000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.1071876800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3890543799999993 Se Bi  12   8Direct   0.7196950000000000  0.2500000000000000  0.3007750000000000   0.2803050000000000  0.7500000000000000  0.6992250000000000   0.7803050000000000  0.7500000000000000  0.8007750000000000   0.2196950000000000  0.2500000000000000  0.1992250000000000   0.3732742200000000  0.2500000000000000  0.9456239200000000   0.6267257800000000  0.7500000000000000  0.0543760800000000   0.1267257800000000  0.7500000000000000  0.4456239200000000   0.8732742200000000  0.2500000000000000  0.5543760799999999   0.0546090500000000  0.2500000000000000  0.8665343599999999   0.9453909500000000  0.7500000000000000  0.1334656400000000   0.4453909500000000  0.7500000000000000  0.3665343600000000   0.5546090500000000  0.2500000000000000  0.6334656400000001   0.8388396600000000  0.2500000000000000  0.9637485300000000   0.1611603400000000  0.7500000000000000  0.0362514700000000   0.6611603400000000  0.7500000000000000  0.4637485300000000   0.3388396600000000  0.2500000000000000  0.5362514700000001   0.5062203400000000  0.2500000000000000  0.1722904200000000   0.4937796600000000  0.7500000000000000  0.8277095800000001   0.9937796600000000  0.7500000000000000  0.6722904199999999   0.0062203400000000  0.2500000000000000  0.3277095800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 275.021500     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     2     5     2 0.000 0.000 0.000