[Pw_forum] phonon at G error : from phq_readin : error # 1 no elec. field with metals

[xu yuehua]

yes,before pho calculation ,i have computed "scf" .the water. in is this
 &system
ibrav     = 0,
  nat       = 15,
  ntyp      = 2,
  ecutwfc   = 29.98744D0,
  ecutrho   =200
  occupations = "smearing",
  smearing    = "gauss",
  degauss     = 0.003D0,
if it is unsuitable ,i have no idea to use what occupations and so on
.please help me .thanks
my name is xu yuehua
affilation: physics depatment
 nanjing university china.




2007/5/22, Nicola Marzari <marzari at mit.edu>:
>
> xu yuehua wrote:
> > hello all
> > i am now compute the phonon calculation at G of h2o, but it has a error
> > in *out as following: i do not kown what is the meaning?would you tell
> > me what happened ?
> >
> >
>
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >      from phq_readin : error #         1
> >      no elec. field with metals
>
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
> One possibility is that your calculation was set up as if it
> were a metallic system, with fractional occupations and smearing.
>
> Is this the case ?
>
> As I've mentioned before, I'll stop answering to anyone
> that doesn't sign their emails in full, with name and
> affiliation.
>
>                                nicola
>
> ---------------------------------------------------------------------
> Prof Nicola Marzari   Department of Materials Science and Engineering
> 13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
> tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
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