[Pw_forum] Davidson diagonalization

alan chen chenhanghuipwscf at gmail.com
Sun Feb 10 16:51:18 CET 2008

Dear PWSCF users,
     I have encountered a problem recently. When I ran a self-consistent
calculation of a large system, the Davidson diagonaliztion works well.
However when I ran a non-self-consistent calculation of the same system with
the same k-point density and 'temperature', the code collapses because 'from
cdiaghg : error # 28286 info=/= 0'. It seems that the Davidson
diagonalization does not work well here.
     What can I do to avoid that error? Is there anything wrong with the
charge density?
     Thank you very much.


Department of Physics
Yale University
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20080210/87f6efab/attachment.html>

More information about the users mailing list