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Update vasp.md

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Atsushi Togo 2023-09-09 10:19:03 +02:00
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@ -11,7 +11,7 @@
This is the same way as usual phonopy: This is the same way as usual phonopy:
```bash ```bash
% phono3py -d --dim="2 2 2" --pa="F" -c POSCAR-unitcell % phono3py -d --dim 2 2 2 --pa F -c POSCAR-unitcell
``` ```
`phono3py_disp.yaml` and `POSCAR-xxxxx` files are created. `phono3py_disp.yaml` and `POSCAR-xxxxx` files are created.
@ -21,7 +21,7 @@
for third-order force constants (fc3) calculation: for third-order force constants (fc3) calculation:
```bash ```bash
% phono3py -d --dim-fc2="4 4 4" --dim="2 2 2" --pa="F" -c POSCAR-unitcell % phono3py -d --dim-fc2 4 4 4 --dim 2 2 2 --pa F -c POSCAR-unitcell
``` ```
In this case, `POSCAR_FC2-xxxxx` files are also created. In this case, `POSCAR_FC2-xxxxx` files are also created.
@ -76,7 +76,7 @@
An example of thermal conductivity calculation is: An example of thermal conductivity calculation is:
``` ```
% phono3py --mesh="11 11 11" --br % phono3py --mesh 11 11 11 --br
``` ```
This calculation may take very long time. `--thm` invokes a This calculation may take very long time. `--thm` invokes a
@ -93,23 +93,30 @@
First run the same command with the addition option of `--wgp`: First run the same command with the addition option of `--wgp`:
``` ```
% phono3py --fc3 --fc2 --mesh="11 11 11" --br --wgp % phono3py --fc3 --fc2 --mesh 11 11 11 --br --wgp
``` ```
`ir_grid_points.yaml` is obtained. In this file, irreducible `ir_grid_points.yaml` is obtained. Irreducible q-points are found in this
q-points are shown. Then distribute calculations of phonon file. For example, the grid point indices of the irreducible q-points are
lifetimes on grid points with `--write-gamma` option by: printed by
``` ```
% phono3py --mesh="11 11 11" --br --write-gamma --gp="[grid point(s)]" % grep grid_point: ir_grid_points.yaml|awk '{printf("%d ", $3)}'
0 1 2 3 4 5 12 13 14 15 16 17 18 19 20 21 24 25 26 27 28 29 30 31 36 37 38 39 40 41 48 49 50 51 60 61 148 149 150 151 160 161 162 163 164 165 172 173 174 175 184 185 297 298 309 310
``` ```
Here please replace `[grid point(s)]` by grid point indices in integer Phonon lifetimes on the first ten irreducible grid points are calculated and
numbers. After finishing all distributed calculations, run with stored in files with `--write-gamma` option by:
`--read-gamma` option:
``` ```
% phono3py --fc3 --fc2 --mesh="11 11 11" --br --read-gamma % phono3py --mesh 11 11 11 --br --write-gamma --gp 0 1 2 3 4 5 12 13 14 15
```
After finishing distributed calculations at all irreducible grid points
(0, 1, ..., 310), run with `--read-gamma` option:
```
% phono3py --fc3 --fc2 --mesh 11 11 11 --br --read-gamma
``` ```
Once this calculation runs without problem, separately calculated Once this calculation runs without problem, separately calculated