# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/6638455e-32c6-45d5-8bbe-c039dd286dd9/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 YBi2ClO4 / P4/mmm (123) / materials id 552604](https://mdr.nims.go.jp/datasets/1e48f65c-e8e7-4b2a-ae36-8e26b45df433)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE Bi 08Apr2002PAW_PBE O 08Apr2002PAW_PBE Y_sv 25May2007PAW_PBE Cl 06Sep2000vasp-settings/kpoints-mesh-relax5 5 2vasp-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-552604vasp-settings/kpoints-mesh-nac5 5 2vasp-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