If I remember correctly, the position when "x orb" is calculated is different for -eece and -orb options, so there appears to be no issue here.
On Fri, Feb 24, 2012 at 10:07 AM, Cesar <cesar at unizar.es> wrote: > Ok. Thank you. > > Yes, I guess sometimes It is difficult to send us a correct reply without > sending you a full report. > > First, I will repeat eece calculations without mixing orb and eece flags. I > did not see this information in the wien2k guide, so I was doing wrong the > eece calculation. > > If i still having problems i will submit you a complet report and include the > calculation with orb flag only, where aparently orb program is not executed > after lapw0 (when you check the status of scf process) but the scf > convergence is obtained. > > Sincerely > Cesar > > > > > > > > El 24/02/2012, a las 15:41, Laurence Marks <L-marks at northwestern.edu> > escribi?: > >> Can you please try and send your question again, explaining a bit >> more. I am not sure that anyone can currently help as it is not clear >> exactly what you are asking. >> >> N.B., you cannot run orb and eece at the same time. >> >> N.N.B., did you setup the input files for orb and eece? If you did not >> then they won't run. >> >> On Fri, Feb 24, 2012 at 5:09 AM, C?sar de la Fuente <cesar at unizar.es> >> wrote: >>> To whom may concern, >>> >>> I m using wien2k_11 and after selecting the orb option for a regular >>> "run_sp_lapw " I have never seen the execution of the "orb" program after >>> "lapw0" (as other times), but "lapw1" is still having the flag -orb active. >>> In fact, run_sp_lapw finish correctly without having any apparently error >>> and without running orb program somehow. Is it normal? >>> >>> I am comment you that because I m having a lapw0 error during first cycle >>> when I activate the flags -eece and -orb together in run_sp_lapw from >>> w2web, and I guess it is because the orb program is not running during self >>> consistent cycles. >>> >>> Many thanks in advance for your comments. >>> Dr. C?sar de la Fuente >>> >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> >> -- >> Professor Laurence Marks >> Department of Materials Science and Engineering >> Northwestern University >> www.numis.northwestern.edu 1-847-491-3996 >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought" >> Albert Szent-Gyorgi >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
