[Pw_forum] something wrong D_2h

[Ion Errea Lope]

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


-- 
========================================
 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
========================================