[Pw_forum] I can't print my bands
Pieremanuele Canepa
pc229 at kent.ac.uk
Tue Mar 24 13:46:18 CET 2009
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
> > > --------------------------------------------------------
> > >
> > >
> > >
> >
> ------------------------------------------------------------------------
> > >
> > > _______________________________________________
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> > > 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
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> >
> >
> >
> >
> > --
> > Pieremanuele Canepa
> > Room 230
> > School of Physical Sciences, Ingram Building,
> > University of Kent, Canterbury, Kent,
> > CT2 7NH
> > United Kingdom
> > -----------------------------------------------------------
> >
> >
> > ------------------------------------------------------------------------
> >
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> > Pw_forum at pwscf.org
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>
> --
>
>
> 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
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>
--
Pieremanuele Canepa
Room 230
School of Physical Sciences, Ingram Building,
University of Kent, Canterbury, Kent,
CT2 7NH
United Kingdom
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