# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/ff2c662a-bbef-4879-8ab1-916dce05f802/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 conductvities for zincblende-CuI](https://mdr.nims.go.jp/datasets/dbbfbf1b-c30a-43a9-a273-a8b090ee5a94)

## Fulltext

vasp-settings/KPOINTS-nacAutomatic mesh0Monkhorst-pack     8     8     8 0.000 0.000 0.000vasp-settings/KPOINTS-force-fc2Automatic mesh0Monkhorst-pack     1     1     1 0.500 0.500 0.500vasp-settings/KPOINTS-force-fc3Automatic mesh0Monkhorst-pack     2     2     2 0.000 0.000 0.000vasp-settings/INCAR-force-fc2      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/PAW_dataset-CuI.txt    <rc><c>  32</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 10    NELMIN = 5      ISIF = 3     ENCUT = 520     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 676.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/KPOINTS-relaxAutomatic mesh0Monkhorst-pack     4     4     4 0.000 0.000 0.000vasp-settings/INCAR-force-fc3      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4