[Pw_forum] Calculation is crashing without any error message
Dimpy Sharma
dimpy.sharma at tyndall.ie
Sun Dec 27 15:15:33 CET 2009
i there,
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.
Here is my input file is
&CONTROL
calculation ='scf'
restart_mode ='from_scratch'
outdir = '/'
pseudo_dir = '/'
prefix = 'Input2'
tstress = .true.
tprnfor = .true.
etot_conv_thr = 1.D-8
forc_conv_thr = 1.D-8
nstep = 600
/
&SYSTEM
ibrav = 0
celldm(1) =14.5152
nat = 518
ntyp = 3
ecutwfc = 35
ecutrho = 120
nbnd = 1618
/
&ELECTRONS
diagonalization ='cg'
mixing_mode = 'plain'
conv_thr = 1.0d-6
mixing_beta = 0.7
/
CELL_PARAMETERS cubic
1.000000000 0.000000000 0.000000000
0.000000000 7.000000000 0.000000000
0.000000000 0.000000000 7.000000000
ATOMIC_SPECIES
Si 28.0855 Si.pz-vbc.UPF
O 15.9994 O.pz-rrkjus.UPF
H 1.00800 H.pz-vbc.UPF
ATOMIC_POSITIONS angstroms
Si 1.3859 18.2956 15.1401
.....
..
K_POINTS automatic
2 1 1 0 0 0
My file is too big. I am sorry for this !
Thanks and regards!
Dimpy
UCC
Ireland
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