[Pw_forum] phonon on grid calculation in windows:

Khalid Ibne Masood Khalid kimu206 at gmail.com
Tue Aug 11 11:21:16 CEST 2015


Dear Researchers,
I am trying to calculate phonon on Grid in windows. After completing the
scf calculation, when calculating the ph.x my input file is:

 Phonons for GO
 &inputph
  tr2_ph = 1.0d-14,
  prefix = 'GO',
  ldisp = .true.,
  nq1 = 4,
  nq2 = 4,
  nq3 = 1
  start_q = 1,
  last_q = 1,
  amass(1) = 12.01070,
  amass(2) = 15.99940,
  outdir = ".\outdir\1",
  fildyn = 'GO.dyn',
 /

[since my material is 2D, I am using nq3 = 1],
but the output shows the following error:
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     Error in routine phq_readin (1):
     reading inputph namelist
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

is there anything that I have done wrong? Or is my syntax wrong? I would
appreciate, if you can suggest the correct syntax in that case.

Thank you
Khalid
M.Sc Student
BUET
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