Merci Paolo, I should have though by myself... But even without London, after the right results of pw, XSpectra gives the message which I had not with diamondh
------------------------------------------------- --- Polarisation and k vector [cartesian coordinates]---- xepsilon(:)= 1.00000000 0.00000000 0.00000000 xkvec(:)= 1.00000000 0.00000000 0.00000000 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%% from main program : error # 63 Wrong xiabs!!! %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%% stopping ... using these data: &input_xspectra calculation='fermi_level', prefix='graphite', xread_wf=.true., xiabs=1 / &plot / &pseudos filecore='C.wfc', / &cut_occ / 6 6 1 0 0 0 I saw in the source that this error occurs when the atom's type is not found, but which one? I cannot understand regards Alain Le 16 mars 11 ? 23:12, Paolo Giannozzi a ?crit : > On Mar 16, 2011, at 16:22 , Alain Allouche wrote: > >> Can somebody explain me the curious behavior of pw.x accepting Ch >> on diamond and not on graphite, and this "Wrong xiabs!!!" ?? > > > I'll do half of the job. It is the "london" option that makes the > difference. > Actually "Ch" is not acceptable syntax, or, more exactly: function > "atomic_number" accepts "X", "Xn", n=0,...,9, "X-*", "X_*", where X > is any atomic symbol. "Xh" confuses it. Since such routine is not > actually > called, except in some special cases (DFT-D is one such cases), this > has > gine unnoticed until now > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum