[Pw_forum] Phonon calculations on the Grid

shiningstar condmatter at gmail.com
Sun May 30 01:20:19 CEST 2010


Dear pwscf users,

I am trying to calculate phonons by GRID method for which GRID_example has
been given. I followed the procedure suggested by user guide, SCF by pw.x
and then ph.x for separated q points ... (the second approach of
"Calculation of Phonon Dispersions on the Grid Using Quantum ESPRESSO" by
Riccardo di Meo). My problem is that when I was doing calculations for each
individual q points I got an error GAMA point in file output1:

    from davcio : error #        20
     error while reading from file

and I got a empty file.dyn1! However, for the rest of q points I did't have
such problem.

I checked the problem, it occurs at the reading of wave function. But this
problem still comes when I copy the wavefunction file file.wfc1 to the tmp
directory. My input files like this:

phonons of AlAs
 &inputph
  tr2_ph=1.0d-12,
  prefix='alas',
  ldisp=.true.,
  nq1=4, nq2=4, nq3=4
  start_q=1
  last_q=1
  recover=.true.,
  amass(1)=26.98,
  amass(2)=74.92,
  outdir="/home/test/AlAs/1",
  fildyn='alas.dyn',
 /


What is the possible reason?  Any suggestion would be appreciated.

Thanks.

shiningstar
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