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<P><FONT SIZE=2>Hi Quantum espresso users,<BR>
<BR>
I tired to perform scf calculation but it shows me the following error<BR>
'convergence NOT achieved after 100 iterations: stopping'<BR>
<BR>
However the nscf calculation and projected density of states run successfully, why is this so?<BR>
<BR>
My input file is as follows<BR>
<BR>
&CONTROL<BR>
calculation ='scf'<BR>
restart_mode = 'from_scratch'<BR>
outdir = '/sfiwork/dsharma/PDOSSilane/PDOSsi/si_wfc'<BR>
pseudo_dir = '/sfiwork/dsharma/QE_Pseudos/'<BR>
prefix = 'si'<BR>
tstress = .true.<BR>
tprnfor = .true.<BR>
etot_conv_thr = 1.D-4<BR>
forc_conv_thr = 1.D-3<BR>
nstep = 600<BR>
wf_collect =.true.<BR>
/<BR>
&SYSTEM<BR>
ibrav = 0<BR>
celldm(1) =7.4088<BR>
nat = 6<BR>
ntyp = 1<BR>
ecutwfc = 40<BR>
ecutrho = 160.0<BR>
nbnd = 12<BR>
/<BR>
&ELECTRONS<BR>
diagonalization ='david'<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>
Si 28.08600 Si.pz-vbc.UPF<BR>
ATOMIC_POSITIONS angstroms<BR>
Si 2.95020 -0.66592 -0.12341<BR>
Si 4.90939 0.61749 0.11358<BR>
Si 0.99475 0.65272 -0.16138<BR>
Si -0.98472 -0.62740 -0.15123<BR>
Si -2.94624 0.68229 -0.12124<BR>
Si -4.89549 -0.61534 0.11905<BR>
K_POINTS automatic<BR>
4 1 1 0 0 0<BR>
<BR>
Can anybody give me any suggestions?<BR>
<BR>
Thanks<BR>
<BR>
Dimpy<BR>
<BR>
Dimpy Sharma,<BR>
PhD<BR>
Electronics Theory Group<BR>
UCC,Cork<BR>
Ireland<BR>
<BR>
<BR>
</FONT>
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