[Pw_forum] something was not well in the outfile of elph calculation
xu yuehua
njuxuyuehua at gmail.com
Tue Apr 1 09:21:55 CEST 2008
hi all
i am now trying to calculate el-ph
but something was not well.
anyone can give some advice ?
i will be grateful
the el-ph input :
el-ph calculation
&inputph
tr2_ph=1.0d-10,
prefix='cnt-6-0',
fildvscf='cnt60dv',
amass(1)=12.011,
outdir='/home/xyh/home2/pwscf/tmp/',
fildyn='cnt60.dyn',
elph=.true.,
trans=.true.,
ldisp=.true.
nq1=1,nq2=1,nq3=1
/
the part of outfile is :
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
iter # 83 total cpu time : 41448.8 secs av.it.: 40.6
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.718E+20
kpoint 5 ibnd 49 solve_linter: root not converged 0.147E+03
Pert. # 1: Fermi energy shift (Ry) = 0.0000 0.0000
--
Xu Yuehua
physics Department of Nanjing university
China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20080401/1de65e05/attachment.html>
More information about the users
mailing list