NaN in quasiparticle energies calculation with yambo-5.1.2

[Gao Siyuan]

Dear developers,
I'm following the tutorial to obtain the quasi-particle band structure with yambo-5.1.2. There are on errors presented in my log files, but the values of (E-Eo) and Sc(Eo) are NaN when I set "DysSolver" to "n" or "s".
The HF quasi-particle correction calculations are normal. But X_Q_1 in ndb.pp_fragment_1 file are all "NaN".
I attached my input and report files. How can I fix it?
Thanks for your generous help!

Best,
Siyuan

[Daniele Varsano]

Dear Gao,
we will try to reproduce your problem, I suspect that there could be something related to the compilation, can you post also your config.log?

Best,
Daniele

[Davide Sangalli]

Dear Siyuan,
what about the ndb.dipoles. Does it contain NaNs as well?

Best,
D.

[Daniele Varsano]

Dear Gao,
Can you download the new release (5.2) and see if the problem persists.

Best,

Daniele

[Gao Siyuan]

Dear Gao,
we will try to reproduce your problem, I suspect that there could be something related to the compilation, can you post also your config.log?

Best,
Daniele

Dear Daniele,
Thanks for reply, here's config.log. And I'll try v5.2.

[Gao Siyuan]

Dear Siyuan,
what about the ndb.dipoles. Does it contain NaNs as well?

Best,
D.

Dear Davide
Thanks for your reply. The ndb.dipoles does contained several NaNs.

[Gao Siyuan]

I‘ve run a tutorial hBN again using Yambo5.2.0, but it still cause NaN.

[Davide Sangalli]

The ndb.dipoles does contained several NaNs.

So the issue is surely there.
The operation done to generate the dipoles are simple linear algebra operations.
When NaNs are there, usually it is due to a problem with the linking of blas/lapack libraries.

Can you try to recompile yambo using the flag

Code: Select all

--enable-int-linalg

when running the configure?

It will download and compile the blas and lapack library together with the code.

Best,
D.