[Pw_forum] Phonon calculations stooped with an error

[Paolo Giannozzi]

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 <jibiaoli at foxmail.com> 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
>
>
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>



-- 
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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