[Pw_forum] "charge is wrong" error

[Eyvaz Isaev]

Hi, 

The use of nbnd=(Number, larger than "number of Kohn-Sham states =N") might be a clue. I.e. add more 4-6 bands to this number.

Please provide your affiliation, too.

Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


--- On Mon, 3/2/09, Aihua Zhang <zah7903 at gmail.com> wrote:

> From: Aihua Zhang <zah7903 at gmail.com>
> Subject: [Pw_forum] "charge is wrong" error
> To: pw_forum at pwscf.org
> Date: Monday, March 2, 2009, 2:26 PM
> Hi all,
> 
> I am new to pwscf and encounter the following error:
> 
>      WARNING: integrated charge=    95.80354228, expected= 
>   96.00000000
> 
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from electrons : error #         1
>      charge is wrong
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
> 
> My input file is:
> 
> ----------------------------------------------------------------------------------------------------
>  &control
>     calculation = 'relax'
>     restart_mode='from_scratch',
>     prefix='oxy-rh-100',
>     pseudo_dir = '.',
>     outdir='.'
>     verbosity='high'
>  /
>  &system
>     ibrav=  6, celldm(1) = 7.340, celldm(3) = 8, nat=  11,
> ntyp= 2,
>     ecutwfc = 40.0,
>     ecutrho = 300.0,
>     occupations='smearing', smearing='mp',
> degauss=0.02
>  /
>  &electrons
>     diagonalization='cg'
>     mixing_mode = 'plain'
>     mixing_beta = 0.7
>     conv_thr =  1.0d-8
>  /
> &IONS
>   bfgs_ndim         = 3,
>   pot_extrapolation = "second_order",
>   wfc_extrapolation = "second_order",
> /
> ATOMIC_SPECIES
>  Rh  102.90550  Rh.pbe-rrkjus.UPF
>   O  15.9994    O.pbe-rrkjus.UPF
> ATOMIC_POSITIONS {bohr}
> Rh   0.000   0.000   0.000  0 0 0
> Rh   3.670   3.670   0.000  0 0 0
> Rh   3.670   0.000   3.670  0 0 0
> Rh   0.000   3.670   3.670  0 0 0
> Rh   0.000   0.000   7.340  1 1 1
> Rh   3.670   3.670   7.340  1 1 1
> Rh   3.670   0.000  11.010  1 1 1
> Rh   0.000   3.670  11.010  1 1 1
> Rh   0.000   0.000  14.680  1 1 1
> Rh   3.670   3.670  14.680  1 1 1
>  O   3.670   3.670  18.480  1 1 1
> K_POINTS automatic
> 6 6 1 0 0 0
> ----------------------------------------------------------------------------------------------------
> 
> Could someone kindly give a clue of what's wrong? Thank
> you very much!
> 
> Best
> 
> Zhang
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