# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/0b7c84c5-83ca-4284-b931-5f8c6b457c81/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

[Phono3py input data to calculate lattice thermal conductivities for rocksalt-NaCl (PBE)](https://mdr.nims.go.jp/datasets/04cb926c-b1d2-4e35-b9c5-2b5bcc3615dd)

## Fulltext

vasp-settings/INCAR-force-fc2      PREC = Accurate    IBRION = -1    NELMIN = 5     ENCUT = 500     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/INCAR-nac      PREC = Accurate    IBRION = -1    NELMIN = 5     ENCUT = 700     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/INCAR-force-fc3      PREC = Accurate    IBRION = -1    NELMIN = 5     ENCUT = 500     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-nacAutomatic mesh0Monkhorst-pack     8     8     8 0.000 0.000 0.000vasp-settings/KPOINTS-force-fc3Automatic mesh0Monkhorst-pack     2     2     2 0.000 0.000 0.000vasp-settings/INCAR-relax      PREC = Accurate    IBRION = 2       NSW = 10    NELMIN = 5      ISIF = 3     ENCUT = 500     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-force-fc2Automatic mesh0Monkhorst-pack     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-relaxAutomatic mesh0Monkhorst-pack     4     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset-NaCl.txt    <rc><c>   4</c><c>Na</c><c>     22.99000000</c><c>      1.00000000</c><c>  PAW_PBE Na 08Apr2002                  </c></rc>    <rc><c>   4</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>