# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/fa91a657-d726-4dae-a784-8fb5cdb1a71b/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 Ba2CuIO2 / P2_1/m (11) / materials id 561179](https://mdr.nims.go.jp/datasets/531819e6-d48c-4673-a998-43c39fc457d1)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE Ba_sv 06Sep2000PAW_PBE Cu_pv 06Sep2000PAW_PBE I 08Apr2002PAW_PBE O 08Apr2002vasp-settings/kpoints-mesh-relax2 5 1vasp-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-561179vasp-settings/kpoints-mesh-nac2 5 1vasp-settings/kpoints-mesh-force1 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