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>