[CP2K:7766] magnetization of bcc-Fe

[Yi Wang]

Dear  Matt,

Thank you! I did know the importance of the two parameters. So far it  
seems k point need to be run with atomic guess. I would try modify the  
multiplicity.

Yi Wang


On Tue, 17 May 2016 19:33:15 +0800, Matt W <MattWa... at gmail.com> wrote:

> It might be worth trying starting from different starting guesses /  
> multiplicities. Possibly they could converge >to different solutions.
>
> Matt
>
> On Tuesday, May 17, 2016 at 12:19:37 PM UTC+1, wan... at gmail.com wrote:
>> Dear Dr. Juerg,
>>
>> Thank you very much.
>> The potential seems has been used by the BigDFT team for the delta  
>> parameter calculation on deltacodesdft >>website, with a small error of  
>> 2.7 meV/atom compared with Wien2k. According to the results of  
>> deltacodesdft, the >>potential may perform same well in different  
>> codes. So I guess maybe the basis is not suitable for bcc-Fe.
>> Is there any reference or tutorial you would like to suggest on  
>> optimize the basis set?
>>
>> Best,
>>
>> Yi Wang
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