Dear AKS, If I got it correctly, the code uses the fully relativistic pseudopotential as a scalar rel. one if a non collinear calculation is not asked for. This is done in average_pp.f90 it seems, where you get the error which tells you the problem: j-average is not implemented for ultrasoft pseudopotentials. I might be wrong though, this is just the info that i got by 'grep'ping twice. Cheers, Emine kucukbenli, PhD student, SISSA, Italy.
--- On Mon, 3/16/09, artee sharma <mailtoartee at gmail.com> wrote: From: artee sharma <[email protected]> Subject: [Pw_forum] US j -average not yet implemented To: pw_forum at pwscf.org Date: Monday, March 16, 2009, 5:43 AM Dear all, ?I have an input like shown below: ? ?&control ??? calculation='relax', ??? pseudo_dir = '', ??? outdir='', ??? tstress = .true. ??? tprnfor = .true. ??? prefix='' ??? wf_collect= .true. , / ?&system ??? ibrav=0, ??? nat= 95, ??? ntyp=3, ??? ecutwfc = 30.0, ??? ecutrho = 180.0, ??? occupations='smearing', ??? smearing='methfessel-paxton', ??? degauss=0.003, ??? nbnd=400, ?/ ?&electrons ??? conv_thr = 1.0e-6, ??? mixing_beta = 0.1, ?/ ?&ions ?/ ATOMIC_SPECIES Pt 195.09?? Ptrel.RRKJ3.UPF Ce 140.116? Ce_lda_sc.UPF O? 16.00??? O.pz-rrkjus.UPF CELL_PARAMETERS ? 20.4500??? 0.0000??? 0.0000 ? 0.00000?? 20.4500??? 0.0000 ? 0.00000??? 0.0000?? 20.4500 ATOMIC_POSITIONS (crystal) Ce????? 0.10000???? 0.05000???? 0.02000 Ce????? 0.25500???? 0.21000???? 0.02000 ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ... O?????? 0.37500???? 0.61500???? 0.37500 O?????? 0.62500???? 0.37500???? 0.39500 O?????? 0.37500???? 0.32500???? 0.37500 K_POINTS {automatic} 4? 4? 4? 0? 0? 0 But its showing error which says "US j -average not yet implemented". What does it mean?? does it has something to do with the pseudo file of Pt (Ptrel.RRKJ3.UPF)?? thanks in advance A K S _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090316/2a9bfa1e/attachment-0001.htm
