[Pw_forum] charge is wrong

[Zheng Xiaohong]

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!
>>
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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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