[CP2K-user] [CP2K:16247] SCF convergence

[Thomas Kühne]

Dear Shamimul Ahsan, 

your OT cycle is simply not converging with the present settings. 
You may reduce STEPSIZE to 0.1 or smaller, add an OUTER_LOOP, 
try different preconditioner for efficiency. If not successful change the 
minimizer from DIIS to CG and eventually LINE_SEARCH to 3PNT. 

Best, 
Thomas Kühne

> Am 16.11.2021 um 20:01 schrieb shamimul Ahsan <shamimul1234 at gmail.com>:
> 
> Sir,
>  Regarding additional information, I have attached my output file. Please let me where is the mistake.
> 
> With regards
> Shamimul Ahsan
> 
> On Monday, November 15, 2021 at 10:25:18 PM UTC+5:30 tkuehne wrote:
> Hard to say without any additional informations such as output, etc. 
> 
> Best, 
> Thomas Kühne
> 
> 
>> Am 15.11.2021 um 17:33 schrieb shamimul Ahsan <shamim... at gmail.com <applewebdata://EAEC1C86-8BD9-46DA-B87C-AA0B39C388D9>>:
>> 
> 
>> Sir,
>> Thank you very much for your reply. I have increased MAX_SCF from 20 to 50. But still, it is not converging. Is convergence related to any other issue?
>> 
>> With Regards
>> Shamimul Ahsan
>> 
>> On Monday, November 15, 2021 at 9:34:01 PM UTC+5:30 tkuehne wrote:
>> Dear Shamimul Ahsan, 
>> 
>> MAX_SCF is set to just 20, so CP2K will throw a not converged warning, 
>> when convergence is not achieved within 20 OT minimization stops. So 
>> you 1st should increase this number. 
>> 
>> Best, 
>> Thomas Kühne
>> 
>> 
>>> Am 14.11.2021 um 20:36 schrieb shamimul Ahsan <shamim... at gmail.com <>>:
>>> 
>> 
>>> Dear cp2k users,
>>> I am new in cp2k. I am trying to run Ab initio NPT simulation in cp2k (version cp2k-6.1.0). But my SCF is not converging. It is showing a warning in output file. I have attached my input file. Kindly have a look at it and tell me where is my mistake. 
>>> 
>>> With Regards
>>> Shamimul Ahsan
>>> 
>>> 
>>> 
>> 
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>>> <zeo_npt.in <http://zeo_npt.in/>>
>> 
>> 
>> 
>> ==============================
>> Thomas D. Kühne
>> Dynamics of Condensed Matter
>> Chair of Theoretical Chemistry
>> University of Paderborn
>> Warburger Str. 100
>> D-33098 Paderborn
>> Germany
>> thomas... at upb.de <>
>> +49/(0)5251/60-5726 <tel:+49%205251%20605726>
>> 
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> 
> 
> 
> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
> Warburger Str. 100
> D-33098 Paderborn
> Germany
> thomas... at upb.de <applewebdata://EAEC1C86-8BD9-46DA-B87C-AA0B39C388D9>
> +49/(0)5251/60-5726 <tel:+49%205251%20605726>
> 
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> <zeo_npt.out>



==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
thomas.kuehne at upb.de
+49/(0)5251/60-5726

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