Hello,
I am getting reasonable bandstructures now. Thank you so much!
I'd just like to point out that through the method above, there's not much one can do in terms of parallelizing the calculation, so it tends to be fairly slow.
B3LYP simulations for CNTs
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manas_pratap
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Re: B3LYP simulations for CNTs
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manuel_engel1
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Re: B3LYP simulations for CNTs
I'm really glad to hear that. I'm happy that I could help.
Thank you for the hint. The modern way of calculating band-structures is definitely going to be via the KPOINTS_OPT file. This should be parallelizable like any regular self-consistent calculation. We will do our best to make this feature easier to use via py4vasp and will provide more documentation in the future.
Manuel Engel
VASP developer