[Wien] Wien2k_11 ORB execution

[Peter Blaha]

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
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> El 24/02/2012, a las 15:41, Laurence Marks<L-marks at northwestern.edu>  escribió:
>> 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, César 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. César 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

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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
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