# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0265e8ab-0672-4ab5-81f0-5460ab58a123/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 ErAlO3 / Pnma (62) / materials id 756458](https://mdr.nims.go.jp/datasets/a3d9b28b-fb71-4bb9-857d-5a3b7af0ad86)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  48</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 Er Al O   1.0     5.3266982399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3190436400000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1131995799999999 Er Al O   4   4  12Direct   0.9389494200000000  0.2500000000000000  0.0154409600000000   0.4389494200000000  0.2500000000000000  0.4845590400000000   0.5610505800000001  0.7500000000000000  0.5154409599999998   0.0610505800000000  0.7500000000000000  0.9845590400000001   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.4736284700000000  0.7500000000000000  0.0931919800000000   0.2023817000000000  0.0487009500000000  0.2012631700000000   0.2023817000000000  0.4512990500000000  0.2012631700000000   0.7023817000000000  0.4512990500000000  0.2987368300000000   0.7023817000000000  0.0487009500000000  0.2987368300000000   0.9736284700000000  0.7500000000000000  0.4068080200000000   0.0263715300000000  0.2500000000000000  0.5931919800000001   0.2976183000000000  0.5487009500000000  0.7012631700000000   0.2976183000000000  0.9512990500000000  0.7012631700000000   0.7976183000000000  0.5487009500000000  0.7987368300000000   0.7976183000000000  0.9512990500000000  0.7987368300000000   0.5263715300000000  0.2500000000000000  0.9068080200000000vasp-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     4     3     4 0.000 0.000 0.000