ok, attached down here you would find my input used for n scf band calculation<br> &CONTROL<br> title = 'band_BLYP' ,<br> calculation = 'nscf' ,<br> restart_mode = 'from_scratch' ,<br>
outdir = '/home/pc229/backup/Counts/PWscf/Fe2O3_bulk/PWSCF/Fe2O3_bulk/opt_bulk_BLYP/' ,<br> pseudo_dir = '/home/pc229/backup/Counts/PWscf/Fe2O3_bulk/PWSCF/Fe2O3_bulk/pseudo/' ,<br>
prefix = 'band_BLYP' ,<br> /<br> &SYSTEM<br> ibrav = 5,<br> celldm(1) = 10.442958667,<br> celldm(4) = 0.578106099,<br> nat = 10,<br>
ntyp = 3,<br> ecutwfc = 50 ,<br> nosym = .true. ,<br> nbnd = 70,<br> nelec = 100,<br> occupations = 'fixed' ,<br>
nspin = 2 ,<br> starting_magnetization(1) = 1.,<br> starting_magnetization(2) = -1.,<br> starting_magnetization(3) = 0.,<br> tot_magnetization = 0 ,<br> /<br> &ELECTRONS<br> conv_thr = 1.0d-9 ,<br>
mixing_beta = 0.3D0 ,<br> /<br>ATOMIC_SPECIES<br> Fe 55.62000 Fe.blyp-sp-van_ak.UPF<br> Fe1 55.62000 Fe.blyp-sp-van_ak.UPF<br> O 15.99000 O.blyp-van_ak.UPF<br>ATOMIC_POSITIONS crystal<br> Fe 0.143406978 0.143407026 0.143407451<br>
Fe1 0.356592136 0.356592626 0.356592564<br> Fe1 0.643407993 0.643407453 0.643407513<br> Fe 0.856592415 0.856592381 0.856591956<br> O 0.559962709 0.940037353 0.250000243<br>
O 0.250000058 0.559962717 0.940037453<br> O 0.940036820 0.250000238 0.559963093<br> O 0.440038672 0.059961209 0.750000320<br> O 0.750000498 0.440038689 0.059961097<br>
O 0.059961722 0.750000309 0.440038308<br>K_POINTS crystal <br>41<br>0.000 0.000 0.000 1<br>0.050 0.000 0.050 1<br>0.100 0.000 0.100 1<br>0.150 0.000 0.150 1<br>0.200 0.000 0.200 1<br>
0.250 0.000 0.250 1<br>0.300 0.000 0.300 1<br>0.350 0.000 0.350 1<br>0.400 0.000 0.400 1<br>0.450 0.000 0.450 1<br>0.500 0.000 0.500 1<br>0.500 0.050 0.500 1<br>0.500 0.100 0.500 1<br>
0.500 0.150 0.500 1<br>0.500 0.200 0.500 1<br>0.500 0.250 0.500 1 <br>0.500 0.300 0.500 1<br>0.500 0.350 0.500 1<br>0.500 0.400 0.500 1<br>0.500 0.450 0.500 1<br>0.500 0.500 0.500 1<br>
0.500 0.475 0.525 1<br>0.500 0.450 0.550 1<br>0.500 0.425 0.575 1 <br>0.500 0.400 0.600 1<br>0.500 0.375 0.625 1<br>0.500 0.350 0.650 1<br>0.500 0.325 0.675 1<br>0.500 0.300 0.700 1<br>
0.500 0.275 0.725 1<br>0.500 0.250 0.750 1<br>0.450 0.225 0.675 1<br>0.400 0.200 0.600 1<br>0.350 0.175 0.525 1 <br>0.300 0.150 0.450 1 <br>0.250 0.125 0.375 1 <br>0.200 0.100 0.300 1 <br>
0.150 0.075 0.225 1<br>0.100 0.050 0.150 1<br>0.050 0.025 0.075 1<br>0.000 0.000 0.000 1 <br><br>Thank you<br><br><br><div class="gmail_quote">On Tue, Mar 24, 2009 at 11:17 AM, Gabriele Sclauzero <span dir="ltr"><<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div class="im"><br>
Pieremanuele Canepa wrote:<br>
> I tried to do as you suggested me (removing the call to the subroutine<br>
> and recompiling), what I get if I try to run it is:<br>
> Program POST-PROC v.4.0.4 starts ...<br>
> Today is 24Mar2009 at 10:55:52<br>
> It seems that nothing works... Do you have any suggestion?<br>
<br>
</div>With so little information, none. You should try to explain which kind of system you're<br>
studying and post a sample for the pw.x input file.<br>
First you can try to understand at which point the program hangs, for instance by adding<br>
some write statements in the bands.f90 subroutines (or use a debugger if you are familiar<br>
with it).<br>
<br>
GS<br>
<div class="im"><br>
<br>
> Cheers, Piero<br>
><br>
> On Tue, Mar 24, 2009 at 7:54 AM, Gabriele Sclauzero <<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a><br>
</div><div><div></div><div class="h5">> <mailto:<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>>> wrote:<br>
><br>
><br>
><br>
> Pieremanuele Canepa wrote:<br>
> > Dear all,<br>
> > I am attempting to figure out how to print out a bands graph of<br>
> my AFM<br>
> > hematite.<br>
> > Then I prepared the file <a href="http://band.in" target="_blank">band.in</a> <<a href="http://band.in" target="_blank">http://band.in</a>><br>
> <<a href="http://band.in/" target="_blank">http://band.in/</a>> as explained in<br>
> > /Doc/INPUT_Band<br>
> > and I attached it down here<br>
> > &INPUTPP<br>
> > prefix='band_BLYP',<br>
> > outdir='/home/pc229/backup/<br>
> > Counts/PWscf/Fe2O3_bulk/PWSCF/Fe2O3_bulk/opt_bulk_BLYP/',<br>
> > filband='band_BLYP.out',<br>
> > /<br>
> ><br>
> > if try to run it using bands.x I will get in my output file the<br>
> > following error:<br>
> > Program POST-PROC v.4.0.4 starts ...<br>
> > Today is 23Mar2009 at 18:56:50<br>
> ><br>
> ><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> > from bands : error # 1<br>
> > The bands code with constrained magnetization has not been<br>
> tested<br>
> ><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> ><br>
> > stopping ...<br>
><br>
> You are trying to use bands.x with a feature that has not been<br>
> tested (as the message<br>
> says). If you trust what you are doing, you can simply comment the<br>
> corresponding call to<br>
> errore subroutine in bands.f90 and recompile. You may want to test<br>
> it before doing serious<br>
> calculations.<br>
><br>
> If you simply need it to extract the eigenvalues from a scf/nscf<br>
> pw.x calculations (using<br>
> no_overlap=.TRUE.) I think it should be safe, but if you need it to<br>
> reorder bands or do a<br>
> symmetry analysis of bands (lsym=.TRUE.) you should be careful and<br>
> double-check results.<br>
><br>
> Cheers<br>
><br>
> GS<br>
><br>
><br>
><br>
> ><br>
> > So, what I am suppose to do ? How can I print my bands??<br>
> > Thank you, Piero<br>
> ><br>
> > --<br>
> > Pieremanuele Canepa<br>
> > Room 230<br>
> > School of Physical Sciences, Ingram Building,<br>
> > University of Kent, Canterbury, Kent,<br>
> > CT2 7NH<br>
> > United Kingdom<br>
> > --------------------------------------------------------<br>
> ><br>
> ><br>
> ><br>
> ------------------------------------------------------------------------<br>
> ><br>
> > _______________________________________________<br>
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</div></div>> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <mailto:<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>
<div class="im">> > <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br>
> --<br>
><br>
><br>
> o ------------------------------------------------ o<br>
> | Gabriele Sclauzero, PhD Student |<br>
> | c/o: SISSA & CNR-INFM Democritos, |<br>
> | via Beirut 2-4, 34014 Trieste (Italy) |<br>
</div>> | email: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a> <mailto:<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>><br>
<div class="im">> |<br>
> | phone: +39 040 3787 511 |<br>
> | skype: gurlonotturno |<br>
> o ------------------------------------------------ o<br>
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</div>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <mailto:<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>
<div><div></div><div class="h5">> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br>
><br>
><br>
><br>
> --<br>
> Pieremanuele Canepa<br>
> Room 230<br>
> School of Physical Sciences, Ingram Building,<br>
> University of Kent, Canterbury, Kent,<br>
> CT2 7NH<br>
> United Kingdom<br>
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><br>
><br>
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<br>
--<br>
<br>
<br>
o ------------------------------------------------ o<br>
| Gabriele Sclauzero, PhD Student |<br>
| c/o: SISSA & CNR-INFM Democritos, |<br>
| via Beirut 2-4, 34014 Trieste (Italy) |<br>
| email: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a> |<br>
| phone: +39 040 3787 511 |<br>
| skype: gurlonotturno |<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Pieremanuele Canepa<br>Room 230<br>School of Physical Sciences, Ingram Building,<br>University of Kent, Canterbury, Kent,<br>CT2 7NH<br>United Kingdom<br>-----------------------------------------------------------<br>
<br>