[Wien] Wien2k_11 ORB execution

Wed Feb 29 16:46:46 CET 2012

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.

César

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>  escribió:
>> 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>   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 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, 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 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>  ----------------------------------------->  _______________________
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-- 

                                       P.Blaha
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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/
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