Dear Prof. Blaha, I've just re-started the calculations by using a different directory but with same in- and in*c-files !!!, and NOW the ORB-prog is working fine. ( of course without recompiling the soft as you suggested, but without doing any different configuration). To be honest, I don't understand what it was wrong But now, it works. Thanks for your support.
C?sar N.B. I've noticed sometimes that I have to run the calculations twices when I start the runsp_lapw form w2web to get the right flags. Maybe it should be related with my previous problem, or it could be a local configuration problem of my system. I know how to avoid it. -----Mensaje original----- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha Enviado el: lunes, 27 de febrero de 2012 9:04 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Wien2k_11 ORB execution There is nothing to "recompile" if there is no error ! Bad compilation results in an error, but not in running a scf cycle without the orb program. In runsp script one can read, that when -orb is specified, it max jump over the "orb step" when either case.inorb is not present, or case.dmatup/dn is not present or empty !!! or -orbc is specified instead ! Am 27.02.2012 08:58, schrieb Cesar: > Yes i have it. > The most strange is that lapw1 includes the orb flag, as usual in orb > calculation, but the orb program is "apparently" not running. I remark the > word apparently because the the scf Ends without any error. > N.B. I ve done orb calculations in other systems and orb program runs always > after lapw0, and lapw1 has orb flag active during these calculations. > I m thinking to recompile all again and see if it is fixed. If not fixed i > will submit you full report. > Cesar > > El 24/02/2012, a las 20:46, Peter Blaha<pblaha at theochem.tuwien.ac.at> > escribi?: >> Could it be that you do not have a case.inorb file ????> > Am 24.02.2012 >> 17:07, schrieb Cesar:>> 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.>> SincerelyCesar>> >> >> >> >> >> >> >> 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 t ime.> > 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 ze us.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 listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > -- > -----------------------------------------> Peter Blaha> Inst. Materials Chemistry, TU Vienna> Getreidemarkt 9, A-1060 Vienna, Austria> Tel: +43-1-5880115671> Fax: +43-1-5880115698> email: pblaha at theochem.tuwien.ac.at> -----------------------------------------> _______________________ ________________________> Wien mailing list> Wien at zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> _______________________________________________Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
