Didn't you find an explanation for occ_loc in the source code? It's "the total number of d electrons", so occ_loc for V should be 3.0.
Cheers, Dr. Huiqun Zhou @Earth Sciences, Nanjing University, China ----- Original Message ----- From: <[email protected]> To: <pw_forum at pwscf.org> Sent: Friday, December 28, 2007 5:57 PM Subject: [Pw_forum] A?@question about LDA+U calculation aobut Vanadium ? > Dear all, > I would like to ask a question about the question i encounter > .I calculated the transition metal element Vanadium "V" about LDA+U > calculation ,the scf output file show > -------------------------------------------------------------------- > from tabd : error # 1 > pseudopotential not yet inserted > -------------------------------------------------------------------- > I check the pwscf forum ,it suggest me to correct the tabd.f90 file > in PW.x code , so I would like to ask what is the "occ_loc" number for > Vanadium "V" ? > > Thanks a lot > Bing-hong Chen > Physics department,National Taiwan > Unverisity,Taiwan > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
