# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/690d6875-ce6b-46b3-8f5c-b6a5fc3c8cc5/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 CsYHgSe3 / Cmcm (63) / materials id 11123](https://mdr.nims.go.jp/datasets/deaf7c2c-17a6-4655-a349-99d6d17f4dbb)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE Se 06Sep2000PAW_PBE Y_sv 25May2007PAW_PBE Cs_sv 08Apr2002PAW_PBE Hg 06Sep2000vasp-settings/kpoints-mesh-relax5 1 2vasp-settings/INCAR-relaxEDIFF = 1e-08EDIFFG = -1e-08ENCUT = 303.1652GGA = PSIALGO = 38IBRION = 2ISIF = 3ISMEAR = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5NPAR = 4NSW = 10PREC = AccurateSIGMA = 0.01SYSTEM = mp-11123vasp-settings/kpoints-mesh-nac5 5 2vasp-settings/kpoints-mesh-force2 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