[Pw_forum] charge is wrong

[Eyvaz Isaev]

Hi, 

Your system is considered as a semicoductor until you
did not specify occupations. For metallic systems like
Au bands at the  Fermi level are occupied  partially,
but for semiconductros these bands are filled
completely. 
Presumably, it would be nice if you read special
sections of Kittel or Ashkroft&Mermin's textbook about
 metals and semiconductors. 

Well, now you have to add 3 more keynotes in &system:

occupations="smearing"
smearing='m-v' (Nikola likes very much this. Think
about, why?)
degauss=0.025

Besides, increase ecutwfc up to 30, play with ecutrho
and decrease conv_thr down to -6 or better.

Please read /Doc/INPUT_PW what they are mean.

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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