[Pw_forum] (no subject)

Dimpy Sharma dimpy.sharma at tyndall.ie
Tue Aug 11 18:49:53 CEST 2009


Hi there,

I have tried to perform scf alculation in my system, however the result is not converged,It stopped after first few iterations. Instead the output shows following error



p4_16508:  p4_error: interrupt SIGx: 13
rm_l_23_24807: (392.835938) net_send: could not write to fd=5, errno = 32
rm_l_5_16527: (398.265625) net_send: could not write to fd=5, errno = 32
mpirun: got sig, my pid is 17869
childs pid  is 18462 mpirun

My input file is as follows
&CONTROL
     calculation ='scf'
    restart_mode ='from_scratch'
          outdir = '/sfiwork/dsharma/test/
      pseudo_dir = '/sfiwork/dsharma/QE_Pseudos/'
          prefix = 'dsh'
         tstress = .true.
         tprnfor = .true.
   etot_conv_thr = 1.D-4
   forc_conv_thr = 1.D-3
           nstep = 600
/
 &SYSTEM
        ibrav = 0
    celldm(1) =14.895468
          nat = 780
         ntyp = 2
      ecutwfc = 35
      ecutrho = 120
         nbnd =1700	
/
 &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    1.000000000    0.000000000 
     0.000000000    0.000000000    6.000000000
ATOMIC_SPECIES
   Si 28.08600  Si.pz-vbc.UPF
    H  1.00800   H.pz-vbc.UPF
ATOMIC_POSITIONS angstroms
Si    4.428658922    8.103176805   29.794371687 
Si    4.336832871   18.551141820   20.425720839
Si    3.983248480   19.970914222   26.328297321
......

Kindly advice me!

Dimpy
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