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<TITLE>calculating eigenenergy of single atom using QE</TITLE>
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<P><FONT SIZE=2>Hi there,<BR>
<BR>
I have tried to calculate the eigen energy of an isolated Hydrogen atom using quantum espresso, however in the output file it is showing me 'charge is wrong'. I guess my input file is correct. I used 1 node to run the calculation.<BR>
<BR>
My input file is as given below!<BR>
&CONTROL<BR>
calculation ='scf'<BR>
restart_mode = 'from_scratch'<BR>
outdir = '/'<BR>
pseudo_dir = '/'<BR>
prefix = 'H'<BR>
tstress = .true.<BR>
tprnfor = .true.<BR>
wf_collect =.true.<BR>
/<BR>
&SYSTEM<BR>
ibrav = 0<BR>
celldm(1) = 1<BR>
nat = 1<BR>
ntyp = 1<BR>
ecutwfc = 40<BR>
ecutrho = 160.0<BR>
nbnd = 2<BR>
<BR>
/<BR>
&ELECTRONS<BR>
diagonalization ='cg'<BR>
mixing_mode = 'plain'<BR>
conv_thr = 1.0d-6<BR>
mixing_beta = 0.7<BR>
/<BR>
&IONS<BR>
/<BR>
&CELL<BR>
cell_dynamics='none'<BR>
/<BR>
CELL_PARAMETERS cubic<BR>
1.000000000 0.000000000 0.000000000<BR>
0.000000000 2.000000000 0.000000000<BR>
0.000000000 0.000000000 2.000000000<BR>
ATOMIC_SPECIES<BR>
H 1.00794 H.pz-vbc.UPF<BR>
ATOMIC_POSITIONS angstroms<BR>
H 0.0000 0.0000 0.0000<BR>
K_POINTS automatic<BR>
1 1 1 0 0 0<BR>
<BR>
suggestions welcome!<BR>
<BR>
<BR>
Thanks and regards<BR>
<BR>
Dimpy<BR>
<BR>
UCC<BR>
Ireland<BR>
<BR>
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