# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/8c4650f3-2bf0-47c2-84a9-4cb3df47312c/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 Ca2HfO4 / Pbam (55) / materials id 752413](https://mdr.nims.go.jp/datasets/aed90476-1a90-4222-8b05-0a81da7db5e6)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE Ca_pv 06Sep2000PAW_PBE Hf_pv 06Sep2000PAW_PBE O 08Apr2002vasp-settings/kpoints-mesh-relax4 2 6vasp-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-752413vasp-settings/kpoints-mesh-nac4 2 6vasp-settings/kpoints-mesh-force2 2 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