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- If you have a typo (e.g. instead of "LDAUTYPE" you use "LADUTYPE") in the INCAR then VASP will ignore the parameter. This is true for many parameters.
- If you have a unit-cell with a very small angle (e.g. Mn3O4 experimental structure) then you have to specify a large ENCUT (~700eV)
- For spin-polarized calculations it's not enough to set spinpol=True, but also must specify relatively large initial magnetic moments (other otherwise the magnetic moments remain near 0 for the calculation)
- VASP has a default number of electronic steps of 50. If this is exceeded, then a structural relaxation continues, but the final structure sometimes appears wrong, even if the last SCF step had <50 iterations. (not clear why this happens)
Submitting Batch Jobs
| Code Block |
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vasp-ver-bsub <version> myscript.py vasp-ver-bsub-native <version> -q suncat-test -n 2 -o junk.log |
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