# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/02c1b37a-63c6-4186-be81-b92069ef155a/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 LiH2IO / Pmma (51) / materials id 643708](https://mdr.nims.go.jp/datasets/647e800f-c2a2-4164-8737-f018379d6800)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE Li_sv 10Sep2004PAW_PBE H 15Jun2001PAW_PBE I 08Apr2002PAW_PBE O 08Apr2002vasp-settings/kpoints-mesh-relax3 5 4vasp-settings/INCAR-relaxEDIFF = 1e-08EDIFFG = -1e-08ENCUT = 648.7442GGA = PSIALGO = 38IBRION = 2ISIF = 3ISMEAR = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5NPAR = 4NSW = 10PREC = AccurateSIGMA = 0.01SYSTEM = mp-643708vasp-settings/kpoints-mesh-nac3 5 4vasp-settings/kpoints-mesh-force2 2 2vasp-settings/INCAR-nacEDIFF = 1e-08ENCUT = 648.7442GGA = PSIALGO = 38IBRION = -1ISMEAR = 0LCHARG = .FALSE.LEPSILON = .TRUE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5PREC = AccurateSIGMA = 0.01vasp-settings/INCAR-forceADDGRID = .TRUE.EDIFF = 1e-08ENCUT = 648.7442GGA = PSIALGO = 38IBRION = -1ISMEAR = 0ISYM = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 200NELMIN = 5NPAR = 16PREC = AccurateSIGMA = 0.01