# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/22c093ce-de5f-4c57-94b0-12a4f3a60462/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

[First-principles lattice thermal conductivity calculation for BaBr2 / Pnma (62) / materials id 27456](https://mdr.nims.go.jp/datasets/ce0a4d34-a40f-414d-9bf1-1ff03e160203)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE Br 06Sep2000PAW_PBE Ba_sv 06Sep2000vasp-settings/kpoints-mesh-relax2 4 2vasp-settings/INCAR-relaxEDIFF = 1e-08ENCUT = 281.1705GGA = PSIALGO = 38ISMEAR = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5NPAR = 4PREC = AccurateSIGMA = 0.01SYSTEM = mp-27456vasp-settings/kpoints-mesh-nac2 4 2vasp-settings/kpoints-mesh-force1 1 1vasp-settings/INCAR-nacEDIFF = 1e-08ENCUT = 281.1705GGA = PSIALGO = 38IBRION = -1ISMEAR = 0LCHARG = .FALSE.LEPSILON = .TRUE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5PREC = AccurateSIGMA = 0.01vasp-settings/INCAR-forceADDGRID = .TRUE.EDIFF = 1e-08ENCUT = 281.1705GGA = PSIALGO = 38IBRION = -1ISMEAR = 0ISYM = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 200NELMIN = 5NPAR = 16PREC = AccurateSIGMA = 0.01