[CP2K-user] [CP2K:16231] SCF convergence

[Thomas Kühne]

Hard to say without any additional informations such as output, etc. 

Best, 
Thomas Kühne

> Am 15.11.2021 um 17:33 schrieb shamimul Ahsan <shamimul1234 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 <applewebdata://8157598A-991C-4AC1-BBB9-F427B808BE35>>:
>> 
> 
>> 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 <applewebdata://8157598A-991C-4AC1-BBB9-F427B808BE35>
> +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.kuehne at upb.de
+49/(0)5251/60-5726

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