[Pw_forum] set_irr.f90 in v5.0

[Jiseok Kim]

Dear, PW users

I wonder if there is a progress or fix on the issue posted as below,

http://www.democritos.it/pipermail/pw_forum/2012-July/024657.html

I'm having the exactly same problem when I run the ph.x which did not happen
in v4.3.
I've tried to play around the threshold in set_irr.f90 (both line 258 and
282 with 1.d-3, 1.d-2, 1.d-5) but it didn't help.
What I could do was to set 'search_sym=.false.' then ph.x ran without error.
But then mpi error happens when I run the matdyn.x to plot the dispersion..
I have no idea if this relates with the  'search_sym=.false.'

I run the working input files and parallel scheme previously used in v.4.3
as shown below.
Thank you.


pw.x
=========================
&control
  calculation     = 'scf',
  restart_mode    = 'from_scratch',
  prefix          = '$NAME',
  pseudo_dir      = '$PSEUDO_DIR/',
  outdir          = '$OUT_DIR/',
  wf_collect      = .TRUE.
  tstress         = .TRUE.
  tprnfor         = .TRUE.
  etot_conv_thr   = 1.d-5
  forc_conv_thr   = 1.d-4
/
&system
  ibrav           = 0,
  celldm(1)       = 2.687
  nat             = 2,
  ntyp            = 1,
  ecutwfc         = 45.0,
  ecutrho         = 450.0,
  occupations     = 'smearing',
  smearing        = 'mp',
  degauss         = 0.03,
/
&electrons
  diagonalization = 'cg',
  mixing_mode     = 'plain',
  mixing_beta     = 0.7,
  conv_thr        = 1.0d-8,
/
ATOMIC_SPECIES
C  12.0107 C.pbe-rrkjus.UPF
CELL_PARAMETERS
   0.86602500 1.50000000 0.00000000
  -0.86602500 1.50000000 0.00000000
   0.00000000 0.00000000 8.66602500
ATOMIC_POSITIONS (alat)
C        0.000000000   1.000000000   0.000000000
C        0.000000000   2.000000000   0.000000000
K_POINTS automatic
8 8 1 0 0 0 
======================


ph.x
======================
 &inputph
  tr2_ph    = 1.d-14,
  prefix    = '$NAME',
  outdir    = '$OUT_DIR/',
  fildyn    = '$NAME.dyn',
  ldisp     = .true.,
  nq1       = 8,
  nq2       = 8,
  nq3       = 1, 
  amass(1)  = 12.0107,
======================

q2r.x
======================
 &input
   fildyn  = '$NAME.dyn'
   flfrc   = '$NAME.881.fc'
   zasr    = 'simple'
======================


matdyn.x
======================
 &input
   asr       = 'crystal'
   amass(1)  = 12.0107,
   flfrc     = '$NAME.881.fc'
   flfrq     = '$NAME.freq'
   flvec     = 'matdyn.modes'
   q_in_band_form=.TRUE.
/
4
  0.000000 0.000000 0.000000 50 !G
  0.288675 0.166666 0.000000 30 !M
  0.192450 0.333333 0.000000 50 !K
  0.000000 0.000000 0.000000 50 !G
======================



JISEOK KIM, Ph.D.
Postdoctoral Research Associate
Department of Materials Science and Engineering
University of Texas at Dallas
800 W. Campbell Rd. RL10
Richardson, TX 75080
(413)386-6285


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