# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/f4f3c771-0649-40e4-85a8-c0fadd1643ca/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 CsPr(SO4)2 / Pnna (52) / materials id 540686](https://mdr.nims.go.jp/datasets/8364ad05-1652-4e6d-8663-23441e95f204)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE Pr_3 07Sep2000PAW_PBE Cs_sv 08Apr2002PAW_PBE S 06Sep2000PAW_PBE O 08Apr2002vasp-settings/kpoints-mesh-relax2 1 4vasp-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-540686vasp-settings/kpoints-mesh-nac2 1 4vasp-settings/kpoints-mesh-force2 1 2vasp-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