# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/ef553bc5-f3f2-42fc-916d-08fb52539c93/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 HfNCl / R-3m (166) / materials id 541911](https://mdr.nims.go.jp/datasets/2f1a2f0d-98c5-4826-aced-3e8f416ce262)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE Hf_pv 06Sep2000PAW_PBE Cl 06Sep2000PAW_PBE N 08Apr2002vasp-settings/kpoints-mesh-relax7 7 1vasp-settings/INCAR-relaxEDIFF = 1e-08ENCUT = 520.0GGA = PSIALGO = 38ISMEAR = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5NPAR = 4PREC = AccurateSIGMA = 0.01SYSTEM = mp-541911vasp-settings/kpoints-mesh-nac7 7 7vasp-settings/kpoints-mesh-force3 3 1vasp-settings/INCAR-nacEDIFF = 1e-08ENCUT = 520.0GGA = PSIALGO = 38IBRION = -1ISMEAR = 0KPAR = 32LCHARG = .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