Pieremanuele Canepa wrote: > no there is nothing! This thing is driving me crazy!!!
Are you getting crazy for so little? ... Anyway I tried with 4.1-CVS version and it seems to work in parallel (at least gives the bands in filband, I don't know if they've been order correclty), so it should also in a serial calculation. I don't see any reason for it not to be working in 4.0.x. Try the CVS version (you can download a snapshot from www.qe-forge.org or through CVS). GS > > On Tue, Mar 24, 2009 at 1:57 PM, Gabriele Sclauzero <sclauzer at sissa.it > <mailto:sclauzer at sissa.it>> wrote: > > > > 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> > > <mailto: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> > > <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> > <mailto: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> > <mailto: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> > <mailto: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 <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
