# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/e333f5e6-1240-46dd-ab5b-e02a9e4b4610/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 HgI / I4/mmm (139) / materials id 22859](https://mdr.nims.go.jp/datasets/106603ff-e5c1-4aee-997c-d07add81332f)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE I 08Apr2002PAW_PBE Hg 06Sep2000vasp-settings/kpoints-mesh-relax4 4 2vasp-settings/INCAR-relaxEDIFF = 1e-08ENCUT = 303.1652GGA = PSIALGO = 38ISMEAR = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5NPAR = 4PREC = AccurateSIGMA = 0.01SYSTEM = mp-22859vasp-settings/kpoints-mesh-nac5 5 6vasp-settings/kpoints-mesh-force1 1 1vasp-settings/INCAR-nacEDIFF = 1e-08ENCUT = 303.1652GGA = PSIALGO = 38IBRION = -1ISMEAR = 0LCHARG = .FALSE.LEPSILON = .TRUE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5PREC = AccurateSIGMA = 0.01vasp-settings/INCAR-forceADDGRID = .TRUE.EDIFF = 1e-08ENCUT = 303.1652GGA = PSIALGO = 38IBRION = -1ISMEAR = 0ISYM = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 200NELMIN = 5NPAR = 16PREC = AccurateSIGMA = 0.01