As far as i know, the calculation of spin-polarized with BLYP is not performed in PWSCF in espresso3. I don't know whether it is included now, but you can check the calculation with unpolarization.
Cheers. Jiayu > ok, attached down here you would find my input used for n scf band > calculation > &CONTROL > title = 'band_BLYP' , > calculation = 'nscf' , > restart_mode = 'from_scratch' , > outdir = > '/home/pc229/backup/Counts/PWscf/Fe2O3_bulk/PWSCF/Fe2O3_bulk/opt_bulk_BLYP/' > , > pseudo_dir = > '/home/pc229/backup/Counts/PWscf/Fe2O3_bulk/PWSCF/Fe2O3_bulk/pseudo/' , > prefix = 'band_BLYP' , > / > &SYSTEM > ibrav = 5, > celldm(1) = 10.442958667, > celldm(4) = 0.578106099, > nat = 10, > ntyp = 3, > ecutwfc = 50 , > nosym = .true. , > nbnd = 70, > nelec = 100, > occupations = 'fixed' , > nspin = 2 , > starting_magnetization(1) = 1., > starting_magnetization(2) = -1., > starting_magnetization(3) = 0., > tot_magnetization = 0 , > / > &ELECTRONS > conv_thr = 1.0d-9 , > mixing_beta = 0.3D0 , > / > ATOMIC_SPECIES > Fe 55.62000 Fe.blyp-sp-van_ak.UPF > Fe1 55.62000 Fe.blyp-sp-van_ak.UPF > O 15.99000 O.blyp-van_ak.UPF > ATOMIC_POSITIONS crystal > Fe 0.143406978 0.143407026 0.143407451 > Fe1 0.356592136 0.356592626 0.356592564 > Fe1 0.643407993 0.643407453 0.643407513 > Fe 0.856592415 0.856592381 0.856591956 > O 0.559962709 0.940037353 0.250000243 > O 0.250000058 0.559962717 0.940037453 > O 0.940036820 0.250000238 0.559963093 > O 0.440038672 0.059961209 0.750000320 > O 0.750000498 0.440038689 0.059961097 > O 0.059961722 0.750000309 0.440038308 > K_POINTS crystal > 41 > 0.000 0.000 0.000 1 > 0.050 0.000 0.050 1 > 0.100 0.000 0.100 1 > 0.150 0.000 0.150 1 > 0.200 0.000 0.200 1 > 0.250 0.000 0.250 1 > 0.300 0.000 0.300 1 > 0.350 0.000 0.350 1 > 0.400 0.000 0.400 1 > 0.450 0.000 0.450 1 > 0.500 0.000 0.500 1 > 0.500 0.050 0.500 1 > 0.500 0.100 0.500 1 > 0.500 0.150 0.500 1 > 0.500 0.200 0.500 1 > 0.500 0.250 0.500 1 > 0.500 0.300 0.500 1 > 0.500 0.350 0.500 1 > 0.500 0.400 0.500 1 > 0.500 0.450 0.500 1 > 0.500 0.500 0.500 1 > 0.500 0.475 0.525 1 > 0.500 0.450 0.550 1 > 0.500 0.425 0.575 1 > 0.500 0.400 0.600 1 > 0.500 0.375 0.625 1 > 0.500 0.350 0.650 1 > 0.500 0.325 0.675 1 > 0.500 0.300 0.700 1 > 0.500 0.275 0.725 1 > 0.500 0.250 0.750 1 > 0.450 0.225 0.675 1 > 0.400 0.200 0.600 1 > 0.350 0.175 0.525 1 > 0.300 0.150 0.450 1 > 0.250 0.125 0.375 1 > 0.200 0.100 0.300 1 > 0.150 0.075 0.225 1 > 0.100 0.050 0.150 1 > 0.050 0.025 0.075 1 > 0.000 0.000 0.000 1 > > Thank you > > > On Tue, Mar 24, 2009 at 11:17 AM, Gabriele Sclauzero <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... Do you have any suggestion? > > > > With so little information, none. You should try to explain which kind of > > system you're > > studying and post a sample for the pw.x input file. > > First you can try to understand at which point the program hangs, for > > instance by adding > > some write statements in the bands.f90 subroutines (or use a debugger if > > you are familiar > > with it). > > > > GS > > > > > > > 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/20090324/54351a09/attachment-0001.htm > > ------------------------------ > > Message: 2 > Date: Tue, 24 Mar 2009 14:57:13 +0100 > From: Gabriele Sclauzero <sclauzer at sissa.it> > Subject: Re: [Pw_forum] I can't print my bands > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <49C8E6B9.2020205 at sissa.it> > > > 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 > > > ------------------------------ Jiayu Dai National University of Defense Technology, P R China
