[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
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