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_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
