[Pw_forum] (no subject)

Dimpy Sharma dimpy.sharma at tyndall.ie
Tue Apr 7 20:11:25 CEST 2009


Hi everybody,
can anybody please tell me why my the following program get crashed.


&CONTROL
     calculation ='relax'
    restart_mode = 'from_scratch'
          outdir = '/sfiwork/dsharma/silane/wfc5'
      pseudo_dir = '/sfiwork/dsharma/QE_Pseudos/'
          prefix = '1'
         tstress = .false.
         tprnfor = .true.
   etot_conv_thr = 1.D-3
   forc_conv_thr = 1.D-4
           nstep = 600
 /
 &SYSTEM
        ibrav = 0
    celldm(1) =6.9371
          nat = 6
         ntyp = 2
      ecutwfc = 35.0
      ecutrho = 100
         nbnd = 10
 /
 &ELECTRONS
    diagonalization ='david'
        mixing_mode = 'plain'
           conv_thr = 1.0d-8
        mixing_beta = 0.7
/
&IONS
 /
&CELL
 cell_dynamics='none'

 /
CELL_PARAMETERS cubic

     1.000000000    0.000000000    0.000000000
     0.000000000    2.000000000    0.000000000
     0.000000000    0.000000000    2.000000000
ATOMIC_SPECIES
   Si   28.08600  Si.pz-vbc.UPF
    H    1.00800  H.pz-vbc.UPF
ATOMIC_POSITIONS angstroms
 Si       2.95020       -0.66592       -0.12341
 Si       4.90939        0.61749        0.11358
 H        5.11746        1.46255       -1.09398
 H        4.69823        1.55915        1.25968
 H        2.84169       -1.61779        1.02344
 H        3.00948       -1.48841       -1.36525
K_POINTS automatic
  4 1 1   0 0 0

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090407/6ac39bbb/attachment.html>


More information about the users mailing list