[Pw_forum] Symmetry problem in Ge and phonon calculation problem in InP

Ashutosh Kumar kumar.198 at buckeyemail.osu.edu
Thu Apr 1 19:39:28 CEST 2010


I tried by removing the occupations='smearing'. It writes the dynamic matrix file for q=0. Then i was trying to execute q2r.x. I used q2r.in as
1) &input
  zasr='simple',  fildyn='inp_1.dyn', flfrc='inp_1.fc', la2F=.true.
 /
1 1 1
1
2) &input
  zasr='simple',  fildyn='inp_1.dyn', flfrc='inp_1.fc', la2F=.true.
  nr1=0, nr2=0, nr3=0, nfile=1, filin ='inp_1.dyn' (and also tried using various combinations of nrs=1 and 0)
 /

In 1st case it kept on saying, "inp_1.dyn0 file not found" and in the latter it was saying, "invalid reference to variable in namelist". I actually wanted to calculate the dynamic matrix at different q-points and then q2r.x to read these dynamic marix to write coefficients file. I tried using a q mesh in input file for ph.x, but in that case it crashes for epsil=.true. So i was trying to create the dynamic matrix separately for all the q points and let q2r.x to read these.
My input for ph.x was:

Electron-phonon coefficients
 &inputph
  tr2_ph=1.0d-15,
  prefix='inp_1',
  epsil=.true.,
  amass(1)=30.974,
  amass(2)=114.82,
  outdir='$/tmp/',
  fildyn='inp_1.dyn',
/
0.0 0.0 0.0

Could you please guide me what should be the correct procedure to be able to do the same?

Sincere thanks--

Ashutosh Kumar
Grad Student
The Ohio State University


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