[Pw_forum] "charge is wrong" error

[Aihua Zhang]

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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