[Pw_forum] electronic-phonon coupling error

Y.M.Qian yuminqian at gmail.com
Fri Oct 23 12:35:57 CEST 2009


Hello, PWSCF users
   I meet a prolem during the calculation of electronic-phonon coupling coefficient 
    First ,I do the 'scf'  calculation  with dense mesh 16X16X16,and switch on the la2F='true' to get the  **.a2Fsave file
    Second, I do the 'scf' calulation with spare mesh 8x8x8. 
    Third   , I  do the phonon calculation  with a q-mesh 4x4x4 

  this is the input file for scf

 &control
    calculation='scf'
    restart_mode='from_scratch',
    pseudo_dir = '~/software/espresso-4test/pseudo',
    outdir='./outscf'
    nstep=60
    prefix='nm-type'
    tstress = .true.
    tprnfor = .true.
    wf_collect=.true.
 /
 &system
    ibrav = 1, nat= 5, ntyp= 3,
    celldm(1)=7.20415879,
    ecutwfc = 45.0, ecutrho = 350.0,
    occupations='smearing', smearing='methfessel-paxton', degauss=0.02,
 /
 &electrons
    diagonalization='david',
    conv_thr = 1.0e-7,
    mixing_beta = 0.5,
 /
...........

 this  is the input file for phonon and electron-phonon coupling

 &inputph
  tr2_ph=1.0d-12,
  amass(1)=87.62,
  amass(2)=51.9961,
  amass(3)=15.9994,
  prefix='nm-type',
  outdir='./outscf',
  fildyn='nm-type.dyn',
  alpha_mix(1)=0.4,
  fildvscf='scdv',
  elph=.true.,
  trans=.true.,
  ldisp=.true.,
  nq1=4, nq2=4, nq3=4
 /


But the output give an errror 

     Mode symmetry, O_h (m-3m)  point group:
     omega(  1 -  3) =         73.3  [cm-1]   --> T_1u G_15  G_4- I
     omega(  4 -  6) =        183.3  [cm-1]   --> T_1u G_15  G_4- I
     omega(  7 -  9) =        302.3  [cm-1]   --> T_1u G_15  G_4- I
     omega( 10 - 12) =        322.1  [cm-1]   --> T_2u G_25  G_5-
     omega( 13 - 15) =        541.4  [cm-1]   --> T_1u G_15  G_4- I
 **************************************************************************
     electron-phonon interaction  ...
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from lint : error #         1
     cannot locate  k point  xk
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
p0_30378:  p4_error: : 0
p0_30378: (12095.527344) net_send: could not write to fd=4, errno = 32


Is anyone know what is wrong with me ?  I use the version 4.1.1 package.

many thanks 



 /



Y.M.Qian 
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