[Pw_forum] phonon, gk_sort error

Kevin Chan kchan at civet.berkeley.edu
Tue Aug 22 03:32:46 CEST 2006


Hello,

I am doing a simple test to calculate Si gamma phonons.

I run
pw.x -npool 4 < si3.scf.in > si3.scf.out

then
ph.x -npool 4 < si3.phG.in > si3.phG.out

which produces the following error:
      from gk_sort : error #         1
      array gk out-of-bounds

The error does not occur when I set -npool 1.

The error occurs for espresso-3.1 and 3.1.1, but not 2.1.5.

My input files are below.  Please let me know if I should provide other 
information.  Thanks.

Regards,
Kevin Chan

----------
si3.scf.in
----------

  &control
     calculation='scf',
     restart_mode='from_scratch',
     prefix='si3'
     pseudo_dir = '/users/harvard/kchan/espresso-3.1.1/pseudo/',
     outdir='/gpfs/kchan/sitest3/'
  /
  &system
     ibrav = 2, celldm(1) =10.20, nat=  2, ntyp= 1,
     ecutwfc = 18.0
  /
  &electrons
     mixing_beta = 0.7
     conv_thr =  1.0d-8
  /
ATOMIC_SPECIES
  Si  28.086  Si.vbc.UPF
ATOMIC_POSITIONS
  Si 0.00 0.00 0.00
  Si 0.25 0.25 0.25
K_POINTS automatic
  4 4 4 0 0 0


----------
si3.phG.in
----------

phonons of Si at Gamma
  &inputph
   tr2_ph=1.0d-14,
   prefix='si3',
   epsil=.true.,
   amass(1)=28.08,
   outdir='/gpfs/kchan/sitest3/',
   fildyn='si3.dynG',
  /
0.0 0.0 0.0




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