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 >>> 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 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 >
