[Pw_forum] question about elphonon calculation
潘登
panda.deng.pan at gmail.com
Sat May 16 10:58:42 CEST 2009
Dear All Users,
I was trying to calculate the el-ph coupling.And I followed just as the
example 07 did.
First I run a dense scf calculation and then a scf calculation.
Sencond I run the phonon calculation and it got error message.
I attached the input of mine and the error message below.Although from
the error message I thought there should be a phonon calculation before the
elph calculation.But it run the elph calculation directely after the scf run
have been done in example07 .
I wonder that should I need a phonon calculation before the el-ph
calculation after the scf run. And if the answer is yes, why it do not run
in example07.
Have a nice day
Deng Pan
Nanjing University
elph.in
MgB2-elph
&inputph
amass(1)= 24.3,
amass(2)= 10.8,
prefix='MgB2'
tr2_ph=1.0d-14,
alpha_mix(1)=0.5,
iverbosity=1,
fildyn='/MgB2/elph/test/MgB2.dyn',
outdir='/tmp1/',
ldisp=.true,
nq1=4,nq2=4,nq3=4,
elph=.true./
fildvscf='/MgB2/elph/test/MgB2dv'
/
and the error message
task # 3
from phq_readin : error # 1
El-ph needs a DeltaVscf file
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