# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/31839eaa-6071-459f-acf9-550845456c46/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 LaTmO3 / Pnma (62) / materials id 13374](https://mdr.nims.go.jp/datasets/97c91eab-29af-431c-b6b3-ead321a614de)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </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 O La Tm   1.0     5.9842911000000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.3478709500000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7922269399999999 O La Tm  12   4   4Direct   0.6965960500000000  0.5665543300000000  0.8049680000000000   0.8034039500000000  0.4334456700000000  0.3049680000000000   0.1965960500000000  0.9334456700000000  0.6950320000000000   0.3034039500000000  0.0665543300000000  0.1950320000000000   0.3034039500000000  0.4334456700000000  0.1950320000000000   0.1965960500000000  0.5665543300000000  0.6950320000000000   0.8034039500000000  0.0665543300000000  0.3049680000000000   0.6965960500000000  0.9334456700000000  0.8049680000000000   0.4462361000000000  0.2500000000000000  0.6242921000000000   0.0537639000000000  0.7500000000000000  0.1242921000000000   0.9462361000000000  0.2500000000000000  0.8757079000000000   0.5537639000000000  0.7500000000000000  0.3757079000000000   0.0500669100000000  0.2500000000000000  0.4840949900000000   0.4499330900000000  0.7500000000000000  0.9840949900000000   0.5500669100000000  0.2500000000000000  0.0159050100000000   0.9499330900000000  0.7500000000000000  0.5159050100000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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     3     2     3 0.000 0.000 0.000