# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/9cd5153b-944c-450d-a3d0-1f98159ac7d8/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 BaPb2BrF5 / P4/nmm (129) / materials id 554116](https://mdr.nims.go.jp/datasets/f82a38a6-eff7-4ddc-ad6b-c936dc51668c)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE Ba_sv 06Sep2000PAW_PBE Pb_d 06Sep2000PAW_PBE Br 06Sep2000PAW_PBE F 08Apr2002vasp-settings/kpoints-mesh-relax3 3 2vasp-settings/INCAR-relaxEDIFF = 1e-08ENCUT = 520.0GGA = PSIALGO = 38ISMEAR = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5NPAR = 4PREC = AccurateSIGMA = 0.01SYSTEM = mp-554116vasp-settings/kpoints-mesh-nac3 3 2vasp-settings/kpoints-mesh-force2 2 1vasp-settings/INCAR-nacEDIFF = 1e-08ENCUT = 520.0GGA = PSIALGO = 38IBRION = -1ISMEAR = 0LCHARG = .FALSE.LEPSILON = .TRUE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5PREC = AccurateSIGMA = 0.01vasp-settings/INCAR-forceADDGRID = .TRUE.EDIFF = 1e-08ENCUT = 520.0GGA = PSIALGO = 38IBRION = -1ISMEAR = 0ISYM = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 200NELMIN = 5NPAR = 16PREC = AccurateSIGMA = 0.01