... after changing max_i, i_min and i_max to the correct numbers, and using a simpler grid, I'm still getting the same error: forrtl: severe (154): array index out of bounds
&inputgww ggwin%prefix='s' ggwin%n=97, ggwin%grid_freq=5 ggwin%n_fit=120, ggwin%max_i=648, ggwin%i_min=270 ggwin%i_max=648 ggwin%l_truncated_coulomb=.true. ggwin%grid_time=3 ggwin%grid_freq=3 ggwin%second_grid_i=1 ggwin%second_grid_n=10 ggwin%omega=20 ggwin%omega_fit=20 ggwin%n_grid_fit=240 ggwin%tau=9.8 ggwin%n_set_pola=16 / Best, Michal Krompiec On Wed, 15 Apr 2020 at 18:48, Michal Krompiec <[email protected]> wrote: > > Hello, > I'm trying to run GWL on a ~200-atom system (an insulator), starting > from a pw.x calculation with PBESOL and norm-conserving > pseudopotentials from pseudo dojo. Unfortunately, gww.x crashed > immediately after printing this to stdout (432nd band is the highest > occupied): > > Products in imaginary time: > Loop on KS: 432 1 > Fourier trasform: > Products in imaginary time: > > and the following to stderr: > forrtl: severe (154): array index out of bounds > Image PC Routine Line Source > gww.x 0000000004E5757B Unknown Unknown Unknown > > What could be the cause of this? Is it because my settings don't make > sense, or have I stumbled upon a bug? > > Some context: > My system has 864 valence electrons, so in pw.x scf calculation I have > nbnds = (864/2)*1.5 = 648, and I'm using Gamma point only (because > this is a supercell). Then I ran pw4gww.x with the following settings: > &inputpw4gww > prefix='s' > num_nbndv(1)=432 > num_nbnds=648 > l_truncated_coulomb=.true. > truncation_radius=20 > numw_prod=100 > pmat_cutoff=3d0 > s_self_lanczos=1d-8 > l_simple=.true. > / > So far so good. Then I ran gww.x with the following settings (and got > the error mentioned above): > &inputgww > ggwin%prefix='s' > ggwin%n=97, > ggwin%n_fit=120, > ggwin%max_i=32, > ggwin%i_min=1 > ggwin%i_max=432 > ggwin%l_truncated_coulomb=.true. > ggwin%grid_time=3 > ggwin%grid_freq=5 > ggwin%second_grid_i=1 > ggwin%second_grid_n=10 > ggwin%omega=20 > ggwin%omega_fit=20 > ggwin%n_grid_fit=240 > / > > Thanks in advance, > Michal Krompiec > Merck KGaA _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
