[CP2K-user] [CP2K:16337] Convergence issue

[Martin Konôpka]

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 <ma455173220 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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