Remove "epsil=.true.": there are no macroscopic electric fields associated to phonons in metallic systems. Note that the code assumes that if you use smearing, your material is a metal, irrespective whether it has a gap or not.
Paolo On Thu, Sep 28, 2017 at 3:42 PM, Jibiao Li <[email protected]> wrote: > 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 > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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