# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/4d703297-fb12-4474-b5e0-48c24023fe81/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 Re3S4Br / P2_1/c (14) / materials id 652046](https://mdr.nims.go.jp/datasets/cf68a44f-fe19-42b8-b898-1ab6838bca78)

## Fulltext

# vasp-settings/PAW\_dataset.txtPAW\_PBE Re\_pv 06Sep2000 PAW\_PBE S 06Sep2000 PAW\_PBE Br 06Sep2000 # vasp-settings/kpoints-mesh-relax3 2 2 # vasp-settings/INCAR-relaxEDIFF = 1e-08 ENCUT = 336.2957 GGA = PS IALGO = 38 ISMEAR = 0 LCHARG = .FALSE. LREAL = .FALSE. LWAVE = .FALSE. NELM = 100 NELMIN = 5 NPAR = 4 PREC = Accurate SIGMA = 0.01 SYSTEM = mp-652046 # vasp-settings/kpoints-mesh-nac3 2 2 # vasp-settings/kpoints-mesh-force2 2 1 # vasp-settings/INCAR-nacEDIFF = 1e-08 ENCUT = 336.2957 GGA = PS IALGO = 38 IBRION = -1 ISMEAR = 0 LCHARG = .FALSE. LEPSILON = .TRUE. LREAL = .FALSE. LWAVE = .FALSE. NELM = 100 NELMIN = 5 PREC = Accurate SIGMA = 0.01 # vasp-settings/INCAR-forceADDGRID = .TRUE. EDIFF = 1e-08 ENCUT = 336.2957 GGA = PS IALGO = 38 IBRION = -1 ISMEAR = 0 ISYM = 0 LCHARG = .FALSE. LREAL = .FALSE. LWAVE = .FALSE. NELM = 200 NELMIN = 5 NPAR = 16 PREC = Accurate SIGMA = 0.01