[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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