# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9307fb79-285e-42c7-bb88-e5105db3914d/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 Er2Be2GeO7 / P-42_1m (113) / materials id 14420](https://mdr.nims.go.jp/datasets/f24f992b-3c25-452e-baf5-28226cf483e9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  28</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>   8</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </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 Be O Ge Er   1.0     7.3209431399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3209431399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.7426896400000000 Be O Ge Er   4  14   2   4Direct   0.8638839400000000  0.3638839400000000  0.0499605100000000   0.6361160600000000  0.8638839400000000  0.9500394900000000   0.1361160600000000  0.6361160600000000  0.0499605100000000   0.3638839400000000  0.1361160600000000  0.9500394900000000   0.8290306500000000  0.9177315600000000  0.7775418100000000   0.9177315600000000  0.1709693500000000  0.2224581900000000   0.3290306500000000  0.5822684400000000  0.2224581900000000   0.6709693500000000  0.4177315600000000  0.2224581900000000   0.4177315600000000  0.3290306500000000  0.7775418100000000   0.5822684400000000  0.6709693500000000  0.7775418100000000   0.5000000000000000  0.0000000000000000  0.8092033199999999   0.0000000000000000  0.5000000000000000  0.1907966800000000   0.3577827400000000  0.1422172600000000  0.2839370900000000   0.1422172600000000  0.6422172600000000  0.7160629100000000   0.8577827400000000  0.3577827400000000  0.7160629100000000   0.6422172600000000  0.8577827400000000  0.2839370900000000   0.1709693500000000  0.0822684400000000  0.7775418100000000   0.0822684400000000  0.8290306500000000  0.2224581900000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8425132500000000  0.6574867500000000  0.5061773199999999   0.6574867500000000  0.1574867500000000  0.4938226800000000   0.3425132500000000  0.8425132500000000  0.4938226800000000   0.1574867500000000  0.3425132500000000  0.5061773199999999vasp-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     3     4 0.000 0.000 0.000