[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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