[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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