Yambo Community Forum

Hello,

I'm facing a quite weird problem during the BSE solving. I can get a nice and meaningful BSE spectra if I use the haydock solver, both for the bse and ip spectra that are printed. But if I try to use diagonalization or inversion I get a weird bse spectra, but the IP part still looks fine. I'm not sure exactly what is the cause of that since the haydock works. Note that the weird spectra that I get between inversion and diagonalization is identical. Is it possible that I have a compilation problem?

I'm attaching the files 'inv.dat', 'diag.dat' and 'hay.dat' for the inversion, diagonalization and haydock o- outputs from yambo. All calculations were made on top of the same SAVE/ folder just copied for different location, and except for the solver all the parameters should be the same.
Regards,

Dear Bruno,
my guess is that there is something wrong with the lapack / scalapack linear algebra subroutines that are used both by the diago and by the inversion solver.

Can you try one of these two options (or even both)
(i) to recompile changing the linked libraries
(ii) to use the slepc solver

Best,
D.

Hello Davide,

As always, thanks for your help. It really seems related to the libraries but I will have to do some tests and recompile yambo again to be sure, unfortunately the cluster was recently updated and lot has changed regarding libraries path and so on, and also it's a Cray based system. I'll ask their assistance to recompile it. For now I'm just using it on another cluster so it's not extremely urgent.

Regards,