What do you mean by "I'm not getting my output"?? Moreover for electronic minimization, conv_thr = 1.0d-1 is too high. You should go to much lower values, of the order of 1.0d-08 (or atleast the default value) to get any meaningful results.
Prasenjit. 2009/4/7 Dimpy Sharma <dimpy.sharma at tyndall.ie> > Hi, > > I am not getting my output . My input file is given below. I have kept the > kinetic energy cut of for the wavefunction (ecutwfc) as 35Ry. Can you please > tell me. > &CONTROL > calculation ='relax' > restart_mode = 'from_scratch' > outdir = '/sfiwork/dsharma/silane/wfc4' > pseudo_dir = '/sfiwork/dsharma/QE_Pseudos/' > prefix = '5' > tstress = .false. > tprnfor = .true. > etot_conv_thr = 1.D-4 > forc_conv_thr = 1.D-3 > nstep = 600 > / > &SYSTEM > ibrav = 0 > celldm(1) =7.1516 > nat = 6 > ntyp = 2 > ecutwfc = 35.0 > ecutrho = 100.0 > nbnd = 10 > / > &ELECTRONS > diagonalization ='david' > mixing_mode = 'plain' > conv_thr = 1.0d-1 > 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 > > -- PRASENJIT GHOSH, POST-DOC, ROOM NO: 265, MAIN BUILDING, CM SECTION, ICTP, STRADA COSTERIA 11, TRIESTE, 34104, ITALY PHONE: +39 040 2240 369 (O) +39 3807528672 (M) -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090407/4723de5e/attachment.htm
