# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/54c71f7e-c5ab-47e0-9509-cff9bda6ce42/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 Yb(ErS2)2 / Pnma (62) / materials id 865865](https://mdr.nims.go.jp/datasets/22bad521-00e8-410d-b3a4-1e9e8e059857)

## Fulltext

# vasp-settings/PAW\_dataset.txtPAW\_PBE Yb\_2 06Sep2000 PAW\_PBE Er\_3 06Sep2000 PAW\_PBE S 06Sep2000 # vasp-settings/kpoints-mesh-relax2 5 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-865865 # vasp-settings/kpoints-mesh-nac2 5 2 # vasp-settings/kpoints-mesh-force2 1 2 # 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