diff --git a/docs.it4i/software/chemistry/phonopy.md b/docs.it4i/software/chemistry/phonopy.md index c0b31b3296d10114ab8a2bfbc438ebb982fef425..642207df3cf7c786c78ae1c8d715bd11567f53bd 100644 --- a/docs.it4i/software/chemistry/phonopy.md +++ b/docs.it4i/software/chemistry/phonopy.md @@ -1,6 +1,3 @@ -!!!warning - This page has not been updated yet. The page does not reflect the transition from PBS to Slurm. - # Phonopy ## Introduction @@ -69,7 +66,7 @@ Each unique displacement is named `POSCAR-XXX`, in our case we have only one, wh Each unique displacement should then be moved to a separate folder, with every displacement file renamed to POSCAR, and POTCAR, [KPOINTS][3] and [INCAR][4] should be added. If one doesn't use the automatic settings for the KPOINTS generation, it is important to lower the amount of generated k-points accordingly (for example, with k-points grid `8 8 8` for the unit cell, the `2 2 2` supercell should have a `4 4 4` k-points grid; it's always good to verify the number of generated k-points stays the same). During the calculation, we need to move one of the atoms specified in POSCAR and calculate the forces (`ISIF = 0`, `ISMEAR` according to the type of the material at question). -After this, we can submit the VASP calculation using the `qsub` command. +After this, we can submit the VASP calculation using the `salloc` command. ### Calculating Force Constants