[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
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