[CP2K-user] [CP2K:16340] Convergence issue

[ma455...@gmail.com]

Dear Martin,

This method works! I used smearing 300, 100, 50, 10, 5, and 2. Although it 
still doesn't converge after removing smearing, as you said it is good 
enough for plotting the charge density difference map. Thanks!

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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