[Pw_forum] charge is wrong

[Marcello Rosini]

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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