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<TITLE>Charge is wrong ...in the output file </TITLE>
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<P><FONT SIZE=2>Hi QEs users,<BR>
<BR>
I got an error in my output file as follows<BR>
<BR>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>
from electrons : error # 1<BR>
charge is wrong<BR>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>
However from my previous survey in PW_forum, I have found that this problem may be due to not doing spin polarized calculation with an odd number of electrons, what does it mean?<BR>
<BR>
My input file is<BR>
<BR>
&CONTROL<BR>
calculation ='scf'<BR>
restart_mode ='from_scratch'<BR>
outdir = '/sfihome/dsharma/Pscf/test'<BR>
pseudo_dir = '/sfiwork/dsharma/QE_Pseudos/'<BR>
prefix = 'Pscf1'<BR>
tstress = .true.<BR>
tprnfor = .true.<BR>
etot_conv_thr = 1.D-4<BR>
forc_conv_thr = 1.D-3<BR>
nstep = 600<BR>
/<BR>
&SYSTEM<BR>
ibrav = 0<BR>
celldm(1) =20.40066<BR>
nat = 94<BR>
ntyp = 3<BR>
ecutwfc = 30<BR>
ecutrho = 120<BR>
nbnd = 220<BR>
/<BR>
&ELECTRONS<BR>
diagonalization ='cg'<BR>
mixing_mode = 'plain'<BR>
conv_thr = 1.0d-6<BR>
mixing_beta = 0.7<BR>
/<BR>
CELL_PARAMETERS cubic<BR>
<BR>
1.000000000 0.000000000 0.000000000<BR>
0.000000000 1.000000000 0.000000000<BR>
0.000000000 0.000000000 5.000000000<BR>
ATOMIC_SPECIES<BR>
Si 28.08600 Si.pz-vbc.UPF<BR>
H 1.00800 H.pz-vbc.UPF<BR>
O 15.9994 O.pz-rrkjus.UPF<BR>
ATOMIC_POSITIONS angstroms<BR>
O 7.0781 6.9497 27.1761<BR>
O 4.3952 6.9992 27.2391<BR>
H 7.4599 6.0212 27.1358<BR>
H 5.3921 7.0051 27.1349<BR>
H 1.5615 4.4933 27.1304<BR>
Si 3.4277 0.5123 26.6794<BR>
Si 7.2634 3.3235 26.6750<BR>
Si 0.4470 0.4413 26.6627<BR>
........<BR>
<BR>
K_POINTS automatic<BR>
2 2 1 0 0 0<BR>
<BR>
Can anyboy please help?<BR>
DS.<BR>
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