# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/9ce257d8-7e0a-4348-a0e8-7a8a60f8cf4c/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 zincblende-CdTe (PBE)](https://mdr.nims.go.jp/datasets/d0817d05-c81d-4301-b48b-9172a722240b)

## Fulltext

vasp-settings/PAW_dataset-CdTe.txt    <rc><c>  32</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>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 0.000