[CP2K-user] [CP2K:16349] Convergence issue

[ma455...@gmail.com]

Dear Martin,

Got it. Thanks for your information!

Best,
Hongyang

在2021年12月7日星期二 UTC+11 18:26:29<konop... at gmail.com> 写道：

> Dear Hongyang,
>
> I have just one thing to add: In principle, if you use a smearing to 
> obtain the charge density of a subsystem, then you should use the same 
> samearing to obtain the additional two (or perhaps more) charge densities 
> (used to calculate the difference); otherwise the density difference might 
> not be meaningful. However, if the smearing is 2 Kelvin only (a really very 
> low value, almost a limitingly low one), this is for your purpose like a 
> zero-smearing calculation (most likely).
>
> Best
> Martin.
>
> ut 7. 12. 2021 o 1:40 ma455... at gmail.com <ma455... at gmail.com> napísal(a):
>
>> 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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>>
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