[Pw_forum] I can't print my bands
Jiayu Dai
daijiayu at nudt.edu.cn
Tue Mar 24 15:17:17 CET 2009
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
> -----------------------------------------------------------
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> ------------------------------
>
> 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
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