yes I found them. Thanks a lot ----- Original Message ----- From: Gabriele Sclauzero <[email protected]> Date: Tuesday, March 24, 2009 1:57 pm Subject: Re: [Pw_forum] I can't print my bands To: PWSCF Forum <pw_forum at pwscf.org>
> > > Pieremanuele Canepa wrote: > > I tried to do as you suggested me (removing the call to the > subroutine > > and recompiling), what I get if I try to run it is: > >?? Program POST-PROC v.4.0.4? starts ... > >????? Today is 24Mar2009 at 10:55:52 > > It seems that nothing works... > > Why do you think that nothing works? I think that in the serial > version without symmetry > analysis this is the only output given by bands.x on stdout. > You should find your bands in the filband file. Is it there? > > GS > > > Do you have any suggestion? > > Cheers, Piero > > > > On Tue, Mar 24, 2009 at 7:54 AM, Gabriele Sclauzero > <sclauzer at sissa.it > > <mailto:sclauzer at sissa.it>> wrote: > > > > > > > >???? Pieremanuele Canepa wrote: > >????? > Dear all, > >????? > I am attempting? to > figure out how to print out a bands graph of > >???? my AFM > >????? > hematite. > >????? > Then I prepared the file > band.in <http://band.in> > >???? <http://band.in/> as explained in > >????? > /Doc/INPUT_Band > >????? > and I attached it down here > >????? > &INPUTPP > >????? > prefix='band_BLYP', > >????? > outdir='/home/pc229/backup/ > >????? > > Counts/PWscf/Fe2O3_bulk/PWSCF/Fe2O3_bulk/opt_bulk_BLYP/',>????? > > filband='band_BLYP.out', > >????? > / > >????? > > >????? > if try to run it using > bands.x? I will get in my output file the > >????? > following error: > >????? >? Program POST-PROC > v.4.0.4? starts ... > >????? >????? > Today is 23Mar2009 at 18:56:50 > >????? > > >????? > > >????? > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%>????? > >????? from bands : error #???????? 1 > >????? >????? > The bands code with constrained magnetization has not been > >???? tested > >????? > > >????? > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%>????? > > > >????? >????? > stopping ... > > > >???? You are trying to use bands.x with a > feature that has not been > >???? tested (as the message > >???? says). If you trust what you are > doing, you can simply comment the > >???? corresponding call to > >???? errore subroutine in bands.f90 and > recompile. You may want to test > >???? it before doing serious > >???? calculations. > > > >???? If you simply need it to extract the > eigenvalues from a scf/nscf > >???? pw.x calculations (using > >???? no_overlap=.TRUE.) I think it should > be safe, but if you need it to > >???? reorder bands or do a > >???? symmetry analysis of bands > (lsym=.TRUE.) you should be careful and > >???? double-check results. > > > >???? Cheers > > > >???? GS > > > > > > > >????? > > >????? > So, what I am suppose to do > ?? How can I print my bands?? > >????? > Thank you, Piero > >????? > > >????? > -- > >????? > Pieremanuele Canepa > >????? > Room 230 > >????? > School of Physical Sciences, > Ingram Building, > >????? > University of Kent, > Canterbury, Kent, > >????? > CT2 7NH > >????? > United Kingdom > >????? > ------------------------------- > ------------------------- > >????? > > >????? > > >????? > > >???? --------------------------------------- > --------------------------------- > >????? > > >????? > > _______________________________________________>????? > Pw_forum mailing list > >????? > Pw_forum at pwscf.org > <mailto:Pw_forum at pwscf.org>>????? > > http://www.democritos.it/mailman/listinfo/pw_forum> > >???? -- > > > > > >???? o ------------------------------------- > ----------- o > >???? | Gabriele Sclauzero, PhD > Student????????????????? | > >???? | c/o:?? SISSA & CNR-INFM > Democritos,????????????? | > >???? > |??????? via Beirut 2-4, > 34014 Trieste (Italy)???? | > >???? | email: sclauzer at sissa.it > <mailto:sclauzer at sissa.it>????????????? > >?????????????? | > >???? | phone: +39 040 3787 > 511????????????????????????? | > >???? | skype: > gurlonotturno???????????????????????????? | > >???? o ------------------------------------- > ----------- o > >???? > _______________________________________________>???? Pw_forum mailing list > >???? Pw_forum at pwscf.org > <mailto:Pw_forum at pwscf.org>>???? > http://www.democritos.it/mailman/listinfo/pw_forum> > > > > > > > > -- > > Pieremanuele Canepa > > Room 230 > > School of Physical Sciences, Ingram Building, > > University of Kent, Canterbury, Kent, > > CT2 7NH > > United Kingdom > > ----------------------------------------------------------- > > > > > > --------------------------------------------------------------- > --------- > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > -- > > > o ------------------------------------------------ o > | Gabriele Sclauzero, PhD > Student????????????????? | > | c/o:?? SISSA & CNR-INFM > Democritos,????????????? | > |??????? via Beirut 2-4, > 34014 Trieste (Italy)???? | > | email: > sclauzer at sissa.it???????????????????????? | > | phone: +39 040 3787 > 511????????????????????????? | > | skype: > gurlonotturno???????????????????????????? | > o ------------------------------------------------ o > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > --- Pieremanuele Canepa Room 230 School of Physical Sciences, Ingram Building, University of Kent, Canterbury, Kent, CT2 7NH United Kingdom -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090324/4f368dc4/attachment-0001.htm
