[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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