[Pw_forum] charge is wrong

[Eyvaz Isaev]

Dear all,

I would like to add more for the question where there
was mentioned a disagreement between integrated and
expected number of electrons in the system with odd
number of electrons. Before I noticed that in this
case one has to specify occupations='smearing' and
relevant 2 keywords to let the program to deal with a
metallic system. 
But, sure, occupations='tetahedra' (without additional
keywords) works fine for both metals and
semiconductors.  

Bests,
Eyvaz.  

--- Zheng Xiaohong <xzheng2 at ncsu.edu> wrote:

> Thank you very much!! My input file is as follows:
> 
>
===========================================================
> &CONTROL
>   calculation  = "relax",
>   prefix       = "Au17",
>   pseudo_dir   =
> "/spin/home/zheng/espresso-3.1.1/pseudo",
>   outdir       = "/tmp/work/zheng/pwscf/tmp",
> /
> &SYSTEM
>   ibrav     = 1,
>   celldm(1) = 60.D0,
>   nat       = 17,
>   ntyp      = 1,
>   ecutwfc   = 24.D0,
>   ecutrho   = 144.D0,
> /
> &ELECTRONS
>   conv_thr    = 1.D-5,
>   mixing_beta = 0.7D0,
> /
> &IONS
>   pot_extrapolation = "second_order",
>   wfc_extrapolation = "second_order",
> /
> ATOMIC_SPECIES
> Au 197.0  Au.pbe-nd-van.UPF
> ATOMIC_POSITIONS {angstrom}
> Au     4.23819    3.15126    3.98519
> Au     2.79854    4.30837    6.75063
> Au     1.54105    3.26386    4.27488
> Au     4.19307    1.13230    6.09571
> Au     0.48371    0.92178    4.84325
> Au     2.91535    0.57625    3.82944
> Au     2.77156    5.50267    4.15187
> Au     5.54670    0.59657    3.84844
> Au     6.66741    1.86328    7.07452
> Au     4.20412    6.53544    6.69729
> ......
> 
> K_POINTS {Gamma}
> 
>
======================================================
> 
> Do you think this is a bug of this program. Why will
> it stop for odd
> number of electrons? This will not happen in some
> other software, e.g.
> WIEN2K or VASP.
> 
> If I do spin-polarized calculation, will it go on?
> 
> Xiaohong
> 
> 
> > On 8/20/06, xzheng2 at ncsu.edu <xzheng2 at ncsu.edu>
> wrote:
> >> Dear all,
> >>
> >> In my calculation,the following error happened:
> >
> > hi,
> >
> > these kind of things usually happen, when you have
> an
> > error in your input (e.g. you didn't do a spin
> polarized calculation
> > with an odd number of electrons). other than that
> there is little
> > else to help you without seeing your input file.
> >
> >>
>
===========================================================
> >>      WARNING: integrated charge=   186.30000000,
> expected=
> >> 187.00000000
> 
> >>
> >> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>      from electrons : error #         1
> >>      charge is wrong
> >> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>
> >>      stopping ...
> >>
>
===========================================================
> >>
> >> It stopped here. I am a new user of PWscf. I do
> not know what to do now.
> >> Which parameter should I modify so that the
> calculation will continue,
> >
> >
> > you not only want to get your calculation to
> continue, you want the
> > calculation to produce a _correct result_. note
> that your calculation
> > can finish and still produce a totally bogus
> result. with DFT quite a
> > few things are mathematically correct, so can be
> computed, but still
> > have no physical meaning. so you always have to
> make sure you
> > know what you are doing and double check
> everything.
> >
> > cheers,
> >     axel.
> >
> >> please? Thank you very much!
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >>
> http://www.democritos.it/mailman/listinfo/pw_forum
> >>
> >>
> >
> >
> > --
> >
>
=======================================================================
> > Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu  
> http://www.cmm.upenn.edu
> >   Center for Molecular Modeling   --   University
> of Pennsylvania
> > Department of Chemistry, 231 S.34th Street,
> Philadelphia, PA 19104-6323
> > tel: 1-215-898-1582,  fax: 1-215-573-6233, 
> office-tel: 1-215-898-5425
> >
>
=======================================================================
> > If you make something idiot-proof, the universe
> creates a better idiot.
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> 
> 
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> 


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