[CP2K:6506] SCF always not converged in molecule that has ionic interaction (running QMMM)

[Linda Sundarti]

Thank you so much for Mr. Teo and Mr. Juerg, I'm so sorry tha I've give 
information that too short, next time I will give more.
I've got convergency by adding &OUTER SCF, but now I get new problem in 
programe lisence that I used to built molecule. I usually use Chemoffice by 
Cambridgesoft.
Mr. Teo and Mr. Juerg, please suggest me programe that use to build 
molecule before run in CP2K. Programe that I need is programe freeware/free 
use can build and draw detail interaction ionic in my model.

regards 

Linda 
-------------------------------------------------------------- 
Linda W.Sundarti                     Phone : +62 31 594 3353, fax  +62 31 
594 8314
Department of Chemistry (Postgraduate student) 
Sepuluh Nopember Institute of Technology                   E-mail: 
linda... at gmail.com
Kampus ITS Sukolilo
Surabaya 60111, East Java
Indonesia








On Thursday, May 14, 2015 at 7:50:58 PM UTC+7, jgh wrote:
>
> Hi 
>
> yes, without more information it is difficult/impossible to help. 
>
> But, use SCF_GUESS ATOMIC if possible 
>      use PRECONDITIONER FULL_ALL 
>      use MINIMIZER CG 
>      use LINESEARCH 3PNT 
>      use OUTER_SCF in order to restart the preconditioner 
>          use MAX_SCF 15 in the SCF and OUTER_SCF sections 
>
> these settings are conservative and can be used for cases that 
> show slow or now convergence, but they are not optimal for 
> speed in cases the wavefunction converges easily. 
>
> 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: Linda Sundarti 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 05/13/2015 07:58PM 
> Subject: [CP2K:6506] SCF always not converged in molecule that has ionic 
> interaction (running QMMM) 
>
>
> Hello 
>  everybody.. 
> I have a problem when running my model in QMMM. 
> My model consist of two 
> molecule that connected by ionic interaction, whereas I have used LSD 
> parameter in my file input. 
> This is some part of my file input : 
>
>
>  &DFT 
>     BASIS_SET_FILE_NAME gth_basis_sets 
>     POTENTIAL_FILE_NAME gth_potentials 
>     LSD 
>     &MGRID 
>       CUTOFF 500 
>       REL_CUTOFF 50 
>     &END MGRID 
>     &QS 
>         EPS_DEFAULT 1.0E-12 
>       WF_INTERPOLATION PS 
>       EXTRAPOLATION_ORDER 3 
>     &END QS 
>    &SCF 
>       SCF_GUESS RANDOM 
>       &OT ON 
>         MINIMIZER DIIS 
>       &END OT 
>       &PRINT 
>         &RESTART OFF 
>         &END 
>       &END 
>     &END SCF 
>
> Please help me... 
> Thanks... 
>
>
>
>
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