[CP2K-user] [CP2K:16339] Convergence issue

[ma455...@gmail.com]

Dear Martin,

Thank you very much for your help! I will give it a try on this approach.

Best,
Hongyang

在2021年12月4日星期六 UTC+11 18:10:14<konop... at gmail.com> 写道：

> Dear Hongyang,
>
> O yes. I such cases, if nothing else helped, I applied an extremely high 
> electronic smearing, for example about 5000 K. Once the electronic 
> structure was converged at such a temperature, I restarted from the 
> converged wavefunctions using a lower temperature (smearing). Not too much 
> lower. Then repeat it again setting even a lower temperature. So it is a 
> manually driven simulated annealing - a rather time-consuming procedure 
> requiring several steps. Usually it was not possible to scale down to 
> temperatures close to zero but for the purpose of just obtaining a 
> charge-density difference, this may be an acceptable way.
>
> Best regards
> Martin.
>
> so 4. 12. 2021 o 4:03 ma455... at gmail.com <ma455... at gmail.com> napísal(a):
>
>> Dear Martin,
>>
>> Thanks for your suggestion.
>> But what I want to do here actually is just do a single point non-sc 
>> calculation. Because this geometry is extracted from P doped system and I 
>> want to calculate the charge density difference so I need to obtain the 
>> charge density cube files seperately for both Si and P extracted from P 
>> doped Si.
>>
>> Best,
>> Hongyang
>>
>> 在2021年12月3日星期五 UTC+11 23:32:24<konop... at gmail.com> 写道：
>>
>>> Dear Hongyang,
>>>
>>> One reason of convergence difficulties may be the geometry that is far 
>>> from a relaxed one. In such cases I try to set a very loose SCF criterion 
>>> (in the initial stage of the relaxation). After some number of geometry 
>>> steps, I tighten the SCF criterion. 
>>>
>>> Best regards
>>> Martin.
>>>
>>> pi 3. 12. 2021 o 1:25 ma455... at gmail.com <ma455... at gmail.com> 
>>> napísal(a):
>>>
>>>> Hi all,
>>>>
>>>> I'm new in using CP2K.
>>>> I'm currently calculating pure silicon with one vacancy, but the SCF 
>>>> calcualtion is very hard to converge. Could you please provide me some 
>>>> suggestions on improving this issue?
>>>>
>>>> Best,
>>>> Hongyang
>>>>
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