# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/a5e0316d-2c51-437f-ae28-6660e1300199/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 Ba2Zr6BCl17 / I4/m (87) / materials id 568105](https://mdr.nims.go.jp/datasets/2f27aed7-8c78-4351-8e46-8d2d55e1ebe7)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE Ba_sv 06Sep2000PAW_PBE Zr_sv 04Jan2005PAW_PBE B 06Sep2000PAW_PBE Cl 06Sep2000vasp-settings/kpoints-mesh-relax2 2 2vasp-settings/INCAR-relaxEDIFF = 1e-08EDIFFG = -1e-08ENCUT = 414.1982GGA = PSIALGO = 38IBRION = 2ISIF = 3ISMEAR = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5NPAR = 4NSW = 10PREC = AccurateSIGMA = 0.01SYSTEM = mp-568105vasp-settings/kpoints-mesh-nac3 3 2vasp-settings/kpoints-mesh-force2 2 1vasp-settings/INCAR-nacEDIFF = 1e-08ENCUT = 414.1982GGA = PSIALGO = 38IBRION = -1ISMEAR = 0KPAR = 16LCHARG = .FALSE.LEPSILON = .TRUE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5PREC = AccurateSIGMA = 0.01vasp-settings/INCAR-forceADDGRID = .TRUE.EDIFF = 1e-08ENCUT = 414.1982GGA = PSIALGO = 38IBRION = -1ISMEAR = 0ISYM = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 200NELMIN = 5NPAR = 16PREC = AccurateSIGMA = 0.01