Nope that's the wrong way around. The typo is in the documentation, which I shall fix.
Cheers, Simon Sent from Samsung Mobile -------- Original message -------- From: guido petretto <[email protected]> Date: To: pw_forum at pwscf.org Subject: [Pw_forum] minor bug in adaptive_thr Dear QE developers, I believe I've discovered a minor bug in the use of the adaptive conv_thr for EXX calculations (or at least an inconsistency between the code and the documentation). Here is the description of the conv_thr_multi key: When adaptive_thr = .TRUE. the convergence threshold for each scf cycle is given by: min( conv_thr, conv_thr_multi * dexx ) and here is the piece of code that should deal with it: IF ( adapt_thr ) THEN ?? tr2 = MAX(tr2_multi * dexx, tr2_final) ?? WRITE( stdout, 9121 ) tr2 ENDIF I think it should be enough to correct the code like this tr2 = MIN(tr2_multi * dexx, tr2_final) right? Thanks. Best regards, Guido Petretto CEA, Saclay _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130305/414a6183/attachment.html
