# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/a3f70912-13b9-46e5-b0fb-e6e29a152a75/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 PrPO4 / P2_1/c (14) / materials id 4589](https://mdr.nims.go.jp/datasets/834d7b02-720d-4234-a682-7d24659a4d5b)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE O 08Apr2002PAW_PBE P 06Sep2000PAW_PBE Pr_3 07Sep2000vasp-settings/kpoints-mesh-relax4 3 3vasp-settings/INCAR-relaxEDIFF = 1e-08EDIFFG = -1e-08ENCUT = 520.0GGA = PSIALGO = 38IBRION = 2ISIF = 3ISMEAR = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5NPAR = 4NSW = 10PREC = AccurateSIGMA = 0.01SYSTEM = mp-4589vasp-settings/kpoints-mesh-nac4 3 3vasp-settings/kpoints-mesh-force2 1 3vasp-settings/INCAR-nacEDIFF = 1e-08ENCUT = 520.0GGA = PSIALGO = 38IBRION = -1ISMEAR = 0LCHARG = .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