[Pw_forum] Davidson diagonalization with overlap

Cao TF tfcao at theory.issp.ac.cn
Tue Nov 15 15:24:24 CET 2011

Dear Giuseppe Mattioli
            Thank you very much for your kind replay .   When I  relax the structure, the calculation process stops here iteration #  4     ecut=    30.00 Ry     beta=0.70
  Davidson diagonalization with overlap. And I google it and have found this http://www.democritos.it/pipermail/pw_forum/2003-June/000374.html.
I can not fully understand it, so it appears to me that there in a problem in my calculation.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20111115/c1c21fea/attachment.html>

More information about the users mailing list