# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d1d0723f-1541-4360-a584-e2c7f058a5b5/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 BeAl2O4 / Pnma (62) / materials id 3081](https://mdr.nims.go.jp/datasets/d7a6d29e-cbc7-4449-b13e-40d029bb5679)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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 Al   1.0     9.4233532600000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4872019400000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.4355023300000003 Be O Al   4  16   8Direct   0.4074938200000000  0.2500000000000000  0.5670277000000000   0.5925061800000000  0.7500000000000000  0.4329723000000000   0.9074938200000000  0.2500000000000000  0.9329723000000000   0.0925061800000000  0.7500000000000000  0.0670277000000000   0.6635004500000000  0.5156439400000000  0.2564302900000000   0.8364995500000000  0.4843560600000000  0.7564302899999999   0.3364995500000000  0.0156439400000000  0.7435697100000001   0.1635004500000000  0.9843560600000000  0.2435697100000000   0.8364995500000000  0.0156439400000000  0.7564302899999999   0.3364995500000000  0.4843560600000000  0.7435697100000001   0.6635004500000000  0.9843560600000000  0.2564302900000000   0.1635004500000000  0.5156439400000000  0.2435697100000000   0.0904068800000000  0.7500000000000000  0.7131402600000001   0.4095931200000000  0.2500000000000000  0.2131402600000000   0.9095931200000000  0.2500000000000000  0.2868597400000000   0.5904068800000000  0.7500000000000000  0.7868597400000000   0.4333233800000000  0.7500000000000000  0.2595778500000000   0.0666766200000000  0.2500000000000000  0.7595778500000000   0.5666766200000000  0.2500000000000000  0.7404221500000000   0.9333233800000000  0.7500000000000000  0.2404221500000000   0.7725446900000000  0.7500000000000000  0.9946796700000000   0.7274553100000001  0.2500000000000000  0.4946796700000000   0.2274553100000000  0.2500000000000000  0.0053203300000000   0.2725446900000000  0.7500000000000000  0.5053203300000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  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     2     4     4 0.000 0.000 0.000