[Pw_forum] LDA+U problem

[Sclauzero Gabriele]

Well, this is not enough to prove that this was the real problem.
If you look into your pseudopotential file (with a simple text editor), you should search for something like “number_of_wfc” in the header. If the number is 0, surely you cannot use that PP in LDA+U calculations (but it should be OK for plain LDA, of course).

Best regards,


Gabriele



> Hello,
> 
> I see. I just use this potential and the problem is gone if U is not included. Thank you.
> 
> Jiajie








Dr. Gabriele Sclauzero
Materials Theory (D_MATL)
ETH Zurich, HIT G 43.2
Wolfgang-Pauli-Str. 27
8093 Zürich, Switzerland

Phone +41 44 633 94 10
Fax +41 44 633 14 59
gabriele.sclauzero at mat.ethz.ch
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