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 >
