[Pw_forum] something wrong D_2h

[Ion Errea Lope]

Dear Andrea,

Thank you very much for your quick answer. Actually I'm using version
4.1. I will update to 4.2, use verbosity='high' and check whether it
works. If it does not I will report it.

Thanks again,

Ion

Jatorrizko mezua: og., 2010-05-27 14:02 +0200, egilea: Dal Corso Andrea
> Which version of QE are you using? 
> If it is an old one, please update. On QE 4.2 your input seems to work
> (at least pw.x with verbosity='high' finds the correct group and
> representations).
> 
> Andrea
> 
> 
> On Thu, 2010-05-27 at 12:36 +0200, Ion Errea Lope wrote:
> > Dear all,
> > 
> > I am calculating with espresso-4.1 the dynamical matrix of a supercell
> > containing 32 atoms of Ca. The scf calculation runs without problems,
> > but when computing the dynamical matrix of that system with ph.x the
> > program stops with the following error message:
> > 
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > %%%%%%
> >      from divide_class : error #         1
> >      something wrong D_2h
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > %%%%%%%
> > 
> > It seems there is a problem with the irreps emerging from the
> > subroutines divide_class.f90 and divide_class_so.f90 that I do not
> > understand well. Looking into the forum archive I found a similar
> > problem discussed in 2007 that was solved modifying the subroutines
> > mentioned above. Here is the link to that post: 
> > 
> > http://www.democritos.it/pipermail/pw_forum/2007-August/007054.html
> > 
> > I wonder whether a similar modification of the subroutines may solve
> > this issue or the problem is different. I would be very grateful if
> > someone could help me with this issue.
> > 
> > Below I include the input files of the pw.x and ph.x calculations:
> > 
> > -> pw.x 
> > 
> > &control
> >   calculation='scf'
> >   prefix='ca'
> >   pseudo_dir='/scratch/ionerrea/pseudo'
> > outdir='/lscratch/ionerrea/results-supercell_7_pol2-lscratch'                           
> > /
> > &system
> >   ibrav = 8
> >   celldm(1) =19.371149508
> >   celldm(2) = 1.000000000
> >   celldm(3) = 0.500000000
> >   nat = 32
> >   ntyp = 1
> >   nbnd =  416
> >   ecutwfc = 30.0
> >   ecutrho = 300.0
> >   occupations='smearing'
> >   smearing='marzari-vanderbilt'
> >   degauss=0.02
> > /
> > &electrons
> >   conv_thr = 1.0e-8
> >   mixing_beta = 0.7
> > /
> > ATOMIC_SPECIES
> >   Ca  40.078  Ca.pbe-nsp-van.UPF
> > ATOMIC_POSITIONS {crystal}
> > Ca    0.000000000    0.000000000    0.000000000
> > Ca    0.000000000    0.000000000    0.500000000
> > Ca    0.003535534    0.253535534    0.000000000
> > Ca   -0.003535534    0.246464466    0.500000000
> > Ca    0.000000000    0.500000000    0.000000000
> > Ca    0.000000000    0.500000000    0.500000000
> > Ca   -0.003535534    0.746464466    0.000000000
> > Ca    0.003535534    0.753535534    0.500000000
> > Ca    0.253535534    0.003535534    0.000000000
> > Ca    0.246464466   -0.003535534    0.500000000
> > Ca    0.250000000    0.250000000    0.000000000
> > Ca    0.250000000    0.250000000    0.500000000
> > Ca    0.246464466    0.496464466    0.000000000
> > Ca    0.253535534    0.503535534    0.500000000
> > Ca    0.250000000    0.750000000    0.000000000
> > Ca    0.250000000    0.750000000    0.500000000
> > Ca    0.500000000    0.000000000    0.000000000
> > Ca    0.500000000    0.000000000    0.500000000
> > Ca    0.496464466    0.246464466    0.000000000
> > Ca    0.503535534    0.253535534    0.500000000
> > Ca    0.500000000    0.500000000    0.000000000
> > Ca    0.500000000    0.500000000    0.500000000
> > Ca    0.503535534    0.753535534    0.000000000
> > Ca    0.496464466    0.746464466    0.500000000
> > Ca    0.746464466   -0.003535534    0.000000000
> > Ca    0.753535534    0.003535534    0.500000000
> > Ca    0.750000000    0.250000000    0.000000000
> > Ca    0.750000000    0.250000000    0.500000000
> > Ca    0.753535534    0.503535534    0.000000000
> > Ca    0.746464466    0.496464466    0.500000000
> > Ca    0.750000000    0.750000000    0.000000000
> > Ca    0.750000000    0.750000000    0.500000000
> > K_POINTS {automatic}
> >    4   4   8       1 1 1
> >   
> > -> ph.x
> > 
> > &inputph
> >  tr2_ph=1.0d-16
> >  prefix='ca'
> >  amass(1)=40.078
> >  outdir='/lscratch/ionerrea/results-supercell_7_pol2-lscratch
> > '
> >  fildyn='dyn_B_plus_0.02_1'
> >  alpha_mix(1)=0.4
> >  lnscf=.true.
> > /
> >      0.00000     0.00000     0.00000
> > 
> > Thank you very much for your help.
> > 
> > Kind regards,
> > 
> > Ion
> > 
> > 
> -- 
> Andrea Dal Corso                    Tel. 0039-040-3787428
> SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
> 34151 Trieste (Italy)               e-mail: dalcorso at sissa.it
> 
> 
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-- 
========================================
 Ion Errea Lope
*Donostia International Physics Center (DIPC)
*Materia Kondentsatuaren Fisika Saila
 Zientzia eta Teknologia Fakultatea
 Euskal Herriko Unibertsitatea
 644 Posta Kutxatila, 48080 Bilbo, Spain

 Telefonoa: +34 946015322
 Mail: ion.errea at ehu.es
========================================