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

[Rizwan Nabi]

Hi Linda 
You can use Molden or Gauss View to make molecules of your choice.



cheers!
Rizwan




On Thursday, May 14, 2015 at 10:07:11 PM UTC+5:30, Linda Sundarti wrote:
>
> 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 
>> Winterthurerstrasse 190 
>> CH-8057 Zürich, Switzerland 
>> --------------------------------------------------------------- 
>>
>> -----cp... at googlegroups.com wrote: -----To: cp... at googlegroups.com 
>> From: Linda Sundarti 
>> Sent by: cp... at googlegroups.com 
>> 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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>>
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