[CP2K-user] [CP2K:16244] SCF convergence

[shamimul Ahsan]

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>:
>
> 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>
>>
>>
>>
>>
>> ==============================
>> 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 <+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
> +49/(0)5251/60-5726 <+49%205251%20605726>
>
>

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