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<P><FONT SIZE=2>i there,<BR>
<BR>
I have tried to run my scf calculation in 80 cpu, howeevr it is crashing without giving me any error message.It finished 17 iterations.Can anybody give any advice. I have checked it in Forum earlier and modified my input still I am getting similar error.<BR>
<BR>
Here is my input file is<BR>
&CONTROL<BR>
calculation ='scf'<BR>
restart_mode ='from_scratch'<BR>
outdir = '/'<BR>
pseudo_dir = '/'<BR>
prefix = 'Input2'<BR>
tstress = .true.<BR>
tprnfor = .true.<BR>
etot_conv_thr = 1.D-8<BR>
forc_conv_thr = 1.D-8<BR>
nstep = 600<BR>
/<BR>
&SYSTEM<BR>
ibrav = 0<BR>
celldm(1) =14.5152<BR>
nat = 518<BR>
ntyp = 3<BR>
ecutwfc = 35<BR>
ecutrho = 120<BR>
nbnd = 1618<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>
1.000000000 0.000000000 0.000000000<BR>
0.000000000 7.000000000 0.000000000<BR>
0.000000000 0.000000000 7.000000000<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 1.3859 18.2956 15.1401<BR>
.....<BR>
..<BR>
<BR>
K_POINTS automatic<BR>
2 1 1 0 0 0<BR>
<BR>
My file is too big. I am sorry for this !<BR>
<BR>
Thanks and regards!<BR>
<BR>
Dimpy<BR>
<BR>
UCC<BR>
Ireland<BR>
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