diff --git a/docs.it4i/software/chemistry/phono3py.md b/docs.it4i/software/chemistry/phono3py.md index 65943aab12f27ad97279edc78fb4b895bb103883..10e80aa69335779dd0d7a533ad7f6c205346e9df 100644 --- a/docs.it4i/software/chemistry/phono3py.md +++ b/docs.it4i/software/chemistry/phono3py.md @@ -1,6 +1,3 @@ -!!!warning - This page has not been updated yet. The page does not reflect the transition from PBS to Slurm. - # Phono3py ## Introduction @@ -159,7 +156,7 @@ $ phono3py --fc3 --fc2 --dim="2 2 2" --mesh="9 9 9" -c POSCAR --sigma 0.1 --br You can calculate grid points 0, 1, 2. To automate, use, for instance, scripts to submit 5 points in series, see [gofree-cond1.sh][8]. ```console -$ qsub gofree-cond1.sh +$ sbatch gofree-cond1.sh ``` Finally, the thermal conductivity result is produced by grouping single conductivity per grid calculations using: