Dear Dimpy, Did you try carry out another calculation using your executable pw.x? Is it serial or parallel? As your input file seems to be OK except some comments given before, and it works on my notebook, it might be you have a miscompiled executable.
Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com --- On Tue, 4/7/09, Dimpy Sharma <dimpy.sharma at tyndall.ie> wrote: > From: Dimpy Sharma <dimpy.sharma at tyndall.ie> > Subject: [Pw_forum] (no subject) > To: pw_forum at pwscf.org > Date: Tuesday, April 7, 2009, 10:11 PM > 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
