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 Z?rich, Switzerland Phone +41 44 633 94 10 Fax +41 44 633 14 59 gabriele.sclauzero at mat.ethz.ch www.theory.mat.ethz.ch/people/postdocs/gsclauze
