# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/90115169-8233-4a51-8f2f-bb8156434f47/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 ErSeF / Pnma (62) / materials id 27123](https://mdr.nims.go.jp/datasets/12e41631-aa94-4562-82c1-2ef5b09c6304)

## Fulltext

# vasp-settings/PAW\_dataset.txtPAW\_PBE F 08Apr2002 PAW\_PBE Se 06Sep2000 PAW\_PBE Er\_3 06Sep2000 # vasp-settings/kpoints-mesh-relax2 5 1 # vasp-settings/INCAR-relaxEDIFF = 1e-08 EDIFFG = -1e-08 ENCUT = 520.0 GGA = PS IALGO = 38 IBRION = 2 ISIF = 3 ISMEAR = 0 LCHARG = .FALSE. LREAL = .FALSE. LWAVE = .FALSE. NELM = 100 NELMIN = 5 NPAR = 4 NSW = 10 PREC = Accurate SIGMA = 0.01 SYSTEM = mp-27123 # vasp-settings/kpoints-mesh-nac2 5 1 # vasp-settings/kpoints-mesh-force2 2 1 # vasp-settings/INCAR-nacEDIFF = 1e-08 ENCUT = 520.0 GGA = PS IALGO = 38 IBRION = -1 ISMEAR = 0 LCHARG = .FALSE. LEPSILON = .TRUE. LREAL = .FALSE. LWAVE = .FALSE. NELM = 100 NELMIN = 5 PREC = Accurate SIGMA = 0.01 # vasp-settings/INCAR-forceADDGRID = .TRUE. EDIFF = 1e-08 ENCUT = 520.0 GGA = PS IALGO = 38 IBRION = -1 ISMEAR = 0 ISYM = 0 LCHARG = .FALSE. LREAL = .FALSE. LWAVE = .FALSE. NELM = 200 NELMIN = 5 NPAR = 16 PREC = Accurate SIGMA = 0.01