# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/85ae98a9-af2b-48b5-b2b5-0636898e9c11/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 K2Zr(BO3)2 / R-3m (166) / materials id 8891](https://mdr.nims.go.jp/datasets/f722b43c-ba6c-4270-b37c-4ef047f815b3)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE B 06Sep2000PAW_PBE O 08Apr2002PAW_PBE K_pv 17Jan2003PAW_PBE Zr_sv 04Jan2005vasp-settings/kpoints-mesh-relax4 4 1vasp-settings/INCAR-relaxEDIFF = 1e-08ENCUT = 520.0GGA = PSIALGO = 38ISMEAR = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5NPAR = 4PREC = AccurateSIGMA = 0.01SYSTEM = mp-8891vasp-settings/kpoints-mesh-nac4 4 4vasp-settings/kpoints-mesh-force2 2 1vasp-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