# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/00152bcd-7595-4e04-8912-88d0315ebb23/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

[Phono3py input data to calculate lattice thermal conductivities for zincblende-BAs (PBE)](https://mdr.nims.go.jp/datasets/206948f7-7098-4068-8fce-80211bd67fc8)

## Fulltext

vasp-settings/INCAR-force-fc2      PREC = Accurate    IBRION = -1    NELMIN = 5     ENCUT = 500     EDIFF = 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    IBRION = -1    NELMIN = 5     ENCUT = 700     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/INCAR-force-fc3      PREC = Accurate    IBRION = -1    NELMIN = 5     ENCUT = 500     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-nacAutomatic mesh0Monkhorst-pack     8     8     8 0.000 0.000 0.000vasp-settings/KPOINTS-force-fc3Automatic mesh0Monkhorst-pack     2     2     2 0.000 0.000 0.000vasp-settings/INCAR-relax      PREC = Accurate    IBRION = 2       NSW = 10    NELMIN = 5      ISIF = 3     ENCUT = 500     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/KPOINTS-force-fc2Automatic mesh0Monkhorst-pack     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-relaxAutomatic mesh0Monkhorst-pack     4     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset-BAs.txt    <rc><c>  32</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  32</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>