[QE-users] array index out of bounds error in gww.x

[Michal Krompiec]

... 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 <michal.krompiec at gmail.com> 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