[Wien] how to use optB88-vdW with wien2k-18.1

[Dr. K. C. Bhamu]

Dear Wien2k users

I have a few questions for optB88-vdW with Wien2k_18.1.


I need to use optB88-vdW for a perovskite structure.

What I found from the mailing list and UG;

1. Need two files case.in0 and case.innlvdw to use this function and can
optimize the structure with this NL functional.
2. One should add "–nlvdw" run(sp)_lapw script.


Now I have below queries:

1. It is mentioned to use "case.r2v_nlvdw" file [1], but in UG nothing is
said about this file. If we need to use case.r2v_nlvdw then how to recall
it?

2. Do we need to treat the step in the same way as we do for doss, optical
and band structure or we need to modify them? If we need to modify these
steps then what are the necessary changes (x -h xxxx show nothing about
-nlvdw for calculating these properties)?

3. How expensive is in comparison to PBE? If I use 12x12x12 mesh for PBE
then how much I can reduce the mesh size (running on 16 processor CPU)?


[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16549.html



Thanks and regards

K.C. Bhamu
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