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