# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/fbc60972-f3b5-41a7-925f-eca493a1a3fc/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 Th(TeI)2 / C2/m (12) / materials id 542180](https://mdr.nims.go.jp/datasets/d047f8bc-f769-4c18-9dfb-15346e846146)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE Th 07Sep2000PAW_PBE Te 08Apr2002PAW_PBE I 08Apr2002vasp-settings/kpoints-mesh-relax3 1 3vasp-settings/INCAR-relaxEDIFF = 1e-08ENCUT = 321.4978GGA = PSIALGO = 38ISMEAR = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5NPAR = 4PREC = AccurateSIGMA = 0.01SYSTEM = mp-542180vasp-settings/kpoints-mesh-nac3 3 3vasp-settings/kpoints-mesh-force1 1 1vasp-settings/INCAR-nacEDIFF = 1e-08ENCUT = 321.4978GGA = PSIALGO = 38IBRION = -1ISMEAR = 0LCHARG = .FALSE.LEPSILON = .TRUE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5PREC = AccurateSIGMA = 0.01vasp-settings/INCAR-forceADDGRID = .TRUE.EDIFF = 1e-08ENCUT = 321.4978GGA = PSIALGO = 38IBRION = -1ISMEAR = 0ISYM = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 200NELMIN = 5NPAR = 16PREC = AccurateSIGMA = 0.01