[Pw_forum] Phonon calculations stooped with an error

Jibiao Li jibiaoli at foxmail.com
Thu Sep 28 15:42:17 CEST 2017


Dear QE community,


I am new to phonon calculations, and trying to calculate phonons at gamma point for CO adsorbed on Fe(100), but the run stopped with the error below. Could you please help me remove the error?




 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine phq_readin (1):
     no elec. field with metals
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


     stopping ...



Jibiao Li


Yangtze Normal University, China


phonons at Gamma
 &inputph
  tr2_ph=1.0d-14,
  prefix='HbB.1ml',
  epsil=.true.,
  amass(1)=15.999,
  amass(2)=12.001,
  amass(3)=55.850,
  outdir='/home/bmllzr/calc/CO_Fe100/HbBs.1ml.3b3.QE/',
  fildyn='HbB.dynG',
 /
0.0 0.0 0.0
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