Dear Dimpy, from a very quick look at your input: for sure ecutrho needs to be 4*ecutwfc. I'm not sure the code does this automatically if it finds ecutrho in the input. what is the error message?
Matteo Dimpy Sharma wrote: > > 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 > -- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Matteo Cococcioni Department of Chemical Engineering and Materials Science, University of Minnesota 421 Washington Av. SE Minneapolis, MN 55455 Tel. +1 612 624 9056 Fax +1 612 626 7246 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
