[CP2K:6412] fail for standard DIAGONALIZATION

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Apr 27 16:31:31 UTC 2015


from the very basic information you provide, I would guess you
should use a smaller mixing parameter (see manual).


Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----To: cp... at googlegroups.com
From: jumin... at gmail.com
Sent by: cp... at googlegroups.com
Date: 04/27/2015 05:31PM
Subject: [CP2K:6412] fail for standard DIAGONALIZATION

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


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