[Pw_forum] R: Problems computing cholesky

[Carlo Motta]

Hi again,

is there anyone who can give me an advice about this?

Thanks you
Carlo


________________________________________
Da: Carlo Motta
Inviato: venerdì 1 maggio 2015 12.27
A: Pw_forum at pwscf.org
Oggetto: Problems computing cholesky

Dear all,

I am facing a problem with the widely discussed error  "problems computing cholesky".
I searched in the mailing list archive, but I couldn't find a solution to my problem.
After successfully running an "scf" calculation, I run a "bands" calculation which gives this error while computing the kpoints:

     Computing kpt #:     1

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine  cdiaghg (245):
      problems computing cholesky
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

This problem arises with both 5.0 and 5.1 versions. Doing some tests, I found that if I decrease ecut and kpoints to ridiculously small values, the error doesn't show up.

Any advice is welcome!

Kind regards,

--

Carlo Motta

PostDoc Researcher
School of Physics and CRANN,          IE Mob.: +353 (0) 83440 8930
Trinity College Dublin,                          IT Mob: +39 3286845055
Dublin 2, IRELAND