[CP2K-user] [CP2K:16255] SCF convergence issue

[ma455...@gmail.com]

Dear Thomas,

Got it. Thanks for your information!

Best,
Hongyang

在2021年11月17日星期三 UTC+11 下午9:38:04<tkuehne> 写道：

> Dear Hongyang, 
>
> this is because you 1st start optimization step 1 from a preconverged WF 
> and maybe 2nd that the structure already entails less stress … 
>
> Best, 
> Thomas
>
> Am 16.11.2021 um 02:34 schrieb ma455... at gmail.com <ma455... at gmail.com>:
>
> Dear Thomas,
>
> Thanks for your reply. But the weird thing is even though the first ionic 
> step cannot converge within 128 cycles at all, the second ionic step can 
> quickly converges within 15 cycles. I'm curious what results in this 
> phenomenon?
>
> Regards,
> Hongyang
>
> 在2021年11月16日星期二 UTC+11 上午3:21:19<tkuehne> 写道：
>
>> Dear Hongyang, 
>>
>> your mixing values are too optimistic for your system, e.g. ALPHA is too 
>> large. 
>> Anyhow, I would suggest to switch to OT. However, you have to be aware 
>> that 
>> irrespective of all that what you are attempting is a seriously expensive 
>> calculations that potentially would entail a rather large number of 
>> geometry 
>> optimization steps. Hence, I would rather start with s.th. smaller first 
>> … 
>>
>> Best, 
>> Thomas
>>
>> Am 14.11.2021 um 23:19 schrieb ma455... at gmail.com <ma455... at gmail.com>:
>>
>> Hi all,
>>
>> I'm a newbie in using cp2k. When I did a geometry optimization, I found 
>> that the first ionic step took 128 steps but still didn't converge at all. 
>> However, when it came to the second inoic step, the convergence was 
>> significantly faster (converged within 15 cycles). I'm wondering what 
>> causes this issue and are there any ways to improve the convergence 
>> behavior of the first ionic step?
>>
>> Thanks & Regards,
>> Hongyang 
>>
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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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>
>
> ==============================
> 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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