[CP2K:6412] fail for standard DIAGONALIZATION

jumin... at gmail.com jumin... at gmail.com
Tue Apr 28 08:16:30 CEST 2015


Hi, I change my mixing parameter, but  can't overcome the problem. anyone 
has the similar problem?

在 2015年4月28日星期二 UTC+8上午12:31:35,jgh写道:
>
> Hi 
>
> from the very basic information you provide, I would guess you 
> should use a smaller mixing parameter (see manual). 
>
> regards 
>
> Juerg 
> -------------------------------------------------------------- 
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: 
> cp... at googlegroups.com <javascript:> 
> From: jumi... at gmail.com <javascript:> 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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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