# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/f601aac5-77dc-449c-a4d3-257f3d96e58a/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 Sm3CuSe6 / P2_1/m (11) / materials id 568224](https://mdr.nims.go.jp/datasets/30ba290b-5584-47ad-bc04-f664e48e3202)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE Sm_3 07Sep2000PAW_PBE Cu_pv 06Sep2000PAW_PBE Se 06Sep2000vasp-settings/kpoints-mesh-relax3 1 3vasp-settings/INCAR-relaxEDIFF = 1e-08EDIFFG = -1e-08ENCUT = 479.2424GGA = PSIALGO = 38IBRION = 2ISIF = 3ISMEAR = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5NPAR = 4NSW = 10PREC = AccurateSIGMA = 0.01SYSTEM = mp-568224vasp-settings/kpoints-mesh-nac3 1 3vasp-settings/kpoints-mesh-force1 1 3vasp-settings/INCAR-nacEDIFF = 1e-08ENCUT = 479.2424GGA = PSIALGO = 38IBRION = -1ISMEAR = 0LCHARG = .FALSE.LEPSILON = .TRUE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5PREC = AccurateSIGMA = 0.01vasp-settings/INCAR-forceADDGRID = .TRUE.EDIFF = 1e-08ENCUT = 479.2424GGA = PSIALGO = 38IBRION = -1ISMEAR = 0ISYM = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 200NELMIN = 5NPAR = 16PREC = AccurateSIGMA = 0.01