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# Phonopy
# Phonopy
## Introduction
## Introduction
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@@ -69,7 +66,7 @@ Each unique displacement is named `POSCAR-XXX`, in our case we have only one, wh
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@@ -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.
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).
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).
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.
