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

[ma455...@gmail.com]

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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