Dear Alberto,
Worked perfectly.
Thanks a lot!
Best,
Alex
On Wed, 13 Feb 2019 10:11:02 +0100, Alberto Garcia wrote:
Dear Alex,
You are hitting an internal limit in the size of the radial function
registry pool.
If you have access to the code, you can change the line
integer, parameter :: nmax_funcs = 300
in ‘Src/matel_registry.F90’ to make the parameter ‘nmax_funcs’
larger, and recompile.
In a forthcoming version the pool will be made dynamically resizable.
Best regards,
Alberto
On 12 Feb 2019, at 11:57, Alejandro Martín
<alejandro.mar...@qi.ub.edu> wrote:
Dear siesta users,
I am struggling with a "Overflow in registry" message in
siesta/4.1-b3
version
when I try to run a calculation with these atom species:
NumberOfSpecies 11
NumberOfAtoms 697
NetCharge 0
%block ChemicalSpeciesLabel
1 29 Cu
2 6 C
3 1 H
4 8 O
5 9 F
6 7 N
7 53 I
8 16 S
9 26 Fe
10 31 Ga
11 49 In
%endblock ChemicalSpeciesLabel
The calculation runs if I reduce the number of species (erasing some
atoms) and if
I use some ghost atoms. I tried to increase the memory available in
the
calculation
but the message remains. In fact, I have run calculations with more
electrons so I should
not be the problem.
Thank you very much,
Cheers,
Alex
