[Pw_forum] charge is wrong

[Axel Kohlmeyer]

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!
>
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>


-- 
=======================================================================
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
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If you make something idiot-proof, the universe creates a better idiot.