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<P><FONT SIZE=2>Hi there,<BR>
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I have been trying to run a nscf calculation, after finishing my scsf calculation, howvever I am getting the following error 'too many bands are not converged', what I can get from previous question that 'changing mixing beta or diagonalisation ' will run it.I have tried that but it wonnt work.I have even number of electrons , so I ignored occupation. Also due to memory problem I have decided to take less number of k points, I mean I will break my kpoints in parts and will continue my calculations. Can anybody please help me!<BR>
&CONTROL<BR>
calculation ='nscf'<BR>
restart_mode ='from_scratch'<BR>
outdir = '/'<BR>
pseudo_dir = '/'<BR>
prefix = 'Kpoint4'<BR>
tstress = .true.<BR>
tprnfor = .true.<BR>
forc_conv_thr=2.D-4<BR>
etot_conv_thr=1.D-8<BR>
nstep=600<BR>
<BR>
/<BR>
&SYSTEM<BR>
ibrav = 0<BR>
celldm(1) =14.5152<BR>
nat = 321<BR>
ntyp = 3<BR>
ecutwfc = 35<BR>
ecutrho = 120<BR>
nbnd = 742<BR>
nosym=.true.<BR>
smearing='gaussian'<BR>
/<BR>
&ELECTRONS<BR>
diagonalization ='cg'<BR>
mixing_mode = 'plain'<BR>
conv_thr = 1.0d-8<BR>
mixing_beta = 0.7<BR>
/<BR>
CELL_PARAMETERS cubic<BR>
1.000000000 0.000000000 0.000000000<BR>
0.000000000 5.800000000 0.000000000<BR>
0.000000000 0.000000000 5.800000000<BR>
ATOMIC_SPECIES<BR>
Si 28.0855 Si.pz-vbc.UPF<BR>
O 15.9994 O.pz-rrkjus.UPF<BR>
H 1.00800 H.pz-vbc.UPF<BR>
ATOMIC_POSITIONS angstroms<BR>
Si 7.4734 12.9443 16.0594<BR>
Si 0.9063 12.9082 11.9628<BR>
................<BR>
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K_POINTS crystal<BR>
2<BR>
-0.500000000 -0.500000000 -0.500000000 1.00000000<BR>
-0.460000000 -0.500000000 -0.500000000 1.00000000<BR>
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