[CP2K-user] [CP2K:16342] Convergence issue

[Martin Konôpka]

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 <ma455173220 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
>>>>>
>>>>> --
>>>>> You received this message because you are subscribed to the Google
>>>>> Groups "cp2k" group.
>>>>> To unsubscribe from this group and stop receiving emails from it, send
>>>>> an email to cp2k+uns... at googlegroups.com.
>>>>> To view this discussion on the web visit
>>>>> https://groups.google.com/d/msgid/cp2k/a2d9af27-175a-48d6-aaec-b63d708992a5n%40googlegroups.com
>>>>> <https://groups.google.com/d/msgid/cp2k/a2d9af27-175a-48d6-aaec-b63d708992a5n%40googlegroups.com?utm_medium=email&utm_source=footer>
>>>>> .
>>>>>
>>>> --
>>> You received this message because you are subscribed to the Google
>>> Groups "cp2k" group.
>>> To unsubscribe from this group and stop receiving emails from it, send
>>> an email to cp2k+uns... at googlegroups.com.
>>>
>> To view this discussion on the web visit
>>> https://groups.google.com/d/msgid/cp2k/8e5b5892-6a0d-45b9-94ce-c5dd287676ean%40googlegroups.com
>>> <https://groups.google.com/d/msgid/cp2k/8e5b5892-6a0d-45b9-94ce-c5dd287676ean%40googlegroups.com?utm_medium=email&utm_source=footer>
>>> .
>>>
>> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/b235ab7f-5a34-4bab-b9f5-e5abe43d8fden%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/b235ab7f-5a34-4bab-b9f5-e5abe43d8fden%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAE0%3D32Z52K%3DUjqLHd8520FG9vjmeWj%3D8JGCk3%2Bft7K%3DQ3V2T%3Dw%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211207/70843640/attachment.htm>