# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3ba62d1d-95eb-46ca-9111-16f3b2b58758/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 TmHO2 / Pnma (62) / materials id 754004](https://mdr.nims.go.jp/datasets/ba27512a-892b-4f50-88bc-361ddb2a547c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     6     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>    <rc><c>  36</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Tm H O   1.0    10.5876600900000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.4230064699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.9217405400000001 Tm H O   4   4   8Direct   0.8573598900000000  0.2500000000000000  0.1021998000000000   0.3573598900000000  0.2500000000000000  0.3978002000000000   0.6426401100000000  0.7500000000000000  0.6021998000000000   0.1426401100000000  0.7500000000000000  0.8978002000000000   0.6036164399999999  0.2500000000000000  0.1326891200000000   0.1036164400000000  0.2500000000000000  0.3673108800000000   0.8963835600000000  0.7500000000000000  0.6326891200000000   0.3963835600000000  0.7500000000000000  0.8673108800000000   0.0689269400000000  0.2500000000000000  0.1735550400000000   0.3128228800000000  0.7500000000000000  0.1438752200000000   0.8128228800000000  0.7500000000000000  0.3561247800000000   0.5689269400000000  0.2500000000000000  0.3264449600000000   0.4310730600000000  0.7500000000000000  0.6735550400000000   0.1871771200000000  0.2500000000000000  0.6438752200000000   0.6871771200000000  0.2500000000000000  0.8561247800000000   0.9310730600000000  0.7500000000000000  0.8264449600000000vasp-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     2     6     4 0.000 0.000 0.000