scnc
/
phono3py
mirror of https://github.com/phonopy/phono3py.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Update README of Si-PBEsol example.

This commit is contained in:
Atsushi Togo 2022-10-21 09:38:59 +09:00
parent bf6a1862df
commit a7957f00c7
1 changed files with 22 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

22
example/Si-PBEsol/README.md
View File

@ -66,3 +66,25 @@ current directory:
```
% phono3py --cf3 vasprun_xmls/disp-{00001..00111}/vasprun.xml
```
It is possible to combine different supercell sizes for fc2 and fc3, for which
`FORCES_FC2` is required. Displacements for fc2 and its dataset
(`phono3py_disp.yaml`) can be created by
```
% phono3py -d --dim 2 2 2 --dim-fc2 4 4 4 -c POSCAR-unitcell --pa auto
```
In this example directory, the dataset is renamed to
`phono3py_disp_dimfc2.yaml`. The result of the VASP force calculation is found
at `vasprun_xml_fc2/disp-fc2-00001/vasprun.xml`. `FORCES_FC2` is generated by
```
% phono3py phono3py_disp_dimfc2.yaml --cf2 vasprun_xml_fc2/disp-fc2-00001/vasprun.xml
```
A lattice thermal conductivity calculation is performed by, e.g.,
```
% phono3py-load phono3py_disp_dimfc2.yaml --mesh 11 11 11 --br --ts 300
```
The result is 108.0 W/m-K, and with the 19x19x19 mesh, 125.4 W/m-K.