[Pw_forum] Segmentation fault

[leila salimi]

Dear Lorenzo,
Thanks for your reply, this is my input file:
 &control
    calculation='relax'
    restart_mode='from_scratch'
    prefix='NW-WZH6-1'
    pseudo_dir = '/home/mokhles/espresso-4.0.5/pseudo',
    outdir='/home/mokhles/leila/'
    tstress = .true.
    tprnfor = .true.
 /
&system
    ibrav=4, celldm(1) =31.9,celldm(3)= 0.40925,nat=12, ntyp= 2,
    ecutwfc = 48.0,
 /
 &electrons
    diagonalization='david'
    mixing_mode = 'plain'
    mixing_beta = 0.7
    conv_thr =  1.0d-8
 /
&IONS
ion_dynamics='bfgs'
/
ATOMIC_SPECIES
In   114.8      In.pz-n-bhs.UPF
As   74.9216    As.pz-bhs.UPF
ATOMIC_POSITIONS (crystal)
 In 0.50000000    0.25000000      0.00000000
 In 0.41666666    0.33333333      0.50000000
 In 0.50000000    0.50000000      0.00000000
 In 0.66666666    0.58333333      0.50000000
 In 0.75000000    0.50000000      0.00000000
 In 0.66666666    0.33333333      0.50000000
 As 0.50000000    0.25000000      0.37500000
 As 0.41666666    0.33333333      0.87500000
 As 0.50000000    0.50000000      0.37500000
 As 0.66666666    0.58333333      0.87500000
 As 0.75000000    0.50000000      0.37500000
 As 0.66666666    0.33333333      0.87500000
K_POINTS (automatic)
1 1 8  1 1 1

this is the end of output :
     
     one-electron contribution =    -321.15692571 Ry
     hartree contribution      =     165.82317284 Ry
     xc contribution           =     -49.84034576 Ry
     ewald contribution        =      83.84288718 Ry

     convergence has been achieved in  37 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =      .00000000     .03498356     .00975168
     atom   2 type  1   force =      .03029665     .01749178     .00975168
     atom   3 type  1   force =      .03029665    -.01749178     .00975168
     atom   4 type  1   force =      .00000000    -.03498356     .00975168
     atom   5 type  1   force =     -.03029665    -.01749178     .00975168
     atom   6 type  1   force =     -.03029665     .01749178     .00975168
     atom   7 type  2   force =      .00000000    -.02738364    -.00975168
     atom   8 type  2   force =     -.02371492    -.01369182    -.00975168
     atom   9 type  2   force =     -.02371492     .01369182    -.00975168
     atom  10 type  2   force =      .00000000     .02738364    -.00975168
     atom  11 type  2   force =      .02371492     .01369182    -.00975168
     atom  12 type  2   force =      .02371492    -.01369182    -.00975168

     Total force =      .113945     Total SCF correction =      .000019


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -3.80
   -.00000941    .00000000    .00000000         -1.38       .00       .00
    .00000000   -.00000941    .00000000           .00     -1.38       .00
    .00000000    .00000000   -.00005866           .00       .00     -8.63


     BFGS Geometry Optimization

     number of scf cycles    =   1
     number of bfgs steps    =   0

     energy   new            =    -121.3312114461 Ry

     new trust radius        =        .5000000000 bohr
ERROR: 0031-250  task 0: Segmentation fault
ERROR: 0031-250  task 4: Terminated
ERROR: 0031-250  task 7: Terminated
ERROR: 0031-250  task 6: Terminated
ERROR: 0031-250  task 2: Terminated
ERROR: 0031-250  task 1: Terminated
ERROR: 0031-250  task 5: Terminated
ERROR: 0031-250  task 3: Terminated