[Pw_forum] charge is wrong

[Eyvaz Isaev]

Hi, 

Very similar question was discussed quite recently,
but for odd number of electrons. Now there are even.
It might be that your system is metallic, but you
consider it as a semicondictor. I.e. you did not
specify  "occupations" keyword.

Bests,
Eyvaz.


--- Marcello Rosini <marcello.rosini at unimore.it>
wrote:

> Hi,
> I'm new to pwscf, my program stops this way:
> 
> >  WARNING: integrated charge=   299.29664324,
> expected=   300.00000000
> >
> > %%%%%%%%%%%%%%%%%%%%%%
> >     from electrons : error #         1
> >     charge is wrong
> > %%%%%%%%%%%%%%%%%%%%%%
> 
> Can someone help me? I' didn't find the answer in
> the forum...
> Thank you
> Marcello
> 
> In the following my input file:
> 
>  &control
>     calculation = 'scf'
>     restart_mode='from_scratch',
>     verbosity='default',
>     prefix='c2.4x4',
>     nstep=1,
>     pseudo_dir = '../../../PSEUDO/',
>     outdir='./'
>     etot_conv_thr=1.0e-7,
>     forc_conv_thr=1.0e-5,
>  /
>  &system
>       ibrav=0,
>       celldm(1)=10.65,
>       nat=86,
>       ntyp=3,
>       ecutwfc =18.0,
>  /
>  &electrons
>     electron_maxstep = 300,
>     diagonalization='david'
>     mixing_mode = 'plain'
>     mixing_beta = 0.55
>     conv_thr =  1.0d-8,
>     startingpot='atomic',
>  /
> ATOMIC_SPECIES
>  As   74.922    As.TM.UPF
>  Ga   69.72     Ga_hamlu.fhi.UPF
>  hn   1.008     hn.UPF
> CELL_PARAMETERS
>       2. 0. 0.
>       0. 2. 0.
>       0. 0. 4.5
> ATOMIC_POSITIONS
> Ga       0.250000000   0.250000000  -0.250000000 0 0
> 0
> Ga       1.250000000   0.250000000  -0.250000000 0 0
> 0
> Ga .....
> ......
> K_POINTS automatic
> 4 4 1 1 1 0
> EOF
> -- 
>
------------------------------------------------------------------------
> *Dr. ROSINI MARCELLO*
> rosini.marcello at unimo.it
> <mailto:rosini.marcello at unimo.it>
> ---------------------------------------------------
> dipartimento di fisica <http://www.fisica.unimo.it>
> Università degli studi di Modena e Reggio Emilia
> 
> via campi 213/a, 41100 Modena, Italy
> tel +39 059 2055292  -  fax +39 059 2055616
>
------------------------------------------------------------------------
> 
> 
> 
> 


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