fail for standard DIAGONALIZATION

[jumin... at gmail.com]

Dear cp2k developer and users,
        In my energy calculation, the energies in the scf are weir. If use 
OT, the convergence is well.
Step     Update method      Time    Convergence         Total energy   
 Change
  
------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00   23.2    13.19111688     -3022.5226903614 
-3.02E+03
     2 P_Mix/Diag. 0.40E+00   28.8    46.14002791     -1638.7158785969 
 1.38E+03
     3 P_Mix/Diag. 0.40E+00   29.1    46.14468619      1052.0156394404 
 2.69E+03
     4 P_Mix/Diag. 0.40E+00   29.4    45.23412742      3228.6566938280 
 2.18E+03
     5 P_Mix/Diag. 0.40E+00   31.5    47.30945751      5045.1089223521 
 1.82E+03
     6 P_Mix/Diag. 0.40E+00   31.2    24.96086417       398.7786249379 
-4.65E+03
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150427/81cde40b/attachment.htm>