# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/3a1c66b8-c5cb-482c-a753-9a6656df0beb/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 CaNb2O6 / Pbcn (60) / materials id 17101](https://mdr.nims.go.jp/datasets/9cf1de7d-ec3b-482c-8655-fd31d03f860e)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE O 08Apr2002PAW_PBE Ca_pv 06Sep2000PAW_PBE Nb_pv 08Apr2002vasp-settings/kpoints-mesh-relax1 3 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-17101vasp-settings/kpoints-mesh-nac1 3 4vasp-settings/kpoints-mesh-force1 2 2vasp-settings/INCAR-nacEDIFF = 1e-08ENCUT = 520.0GGA = PSIALGO = 38IBRION = -1ISMEAR = 0KPAR = 32LCHARG = .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