[Pw_forum] fixed spin moment calculation

[Gabriele Sclauzero]

yumin qian wrote:
> Sorry for confuse you ,  After checking the input and output file , I 
> found that I also did  a LiVO2 crystal calcualtion with the same 
> problem, the input file I posted is for LiNiO2 and the output file I 
> posted  is for LiVO2  , here is the complete input and output file from 
> the same calcualtion

This does not help me to help you... why didn'y you post the full input file from the 
beginning?

> 
>     
>  ==============================================================================
>      atom number    5 relative position :   -0.1652   0.2839   0.5083
>      charge :     2.371448
>      magnetization :          1.554551
>      magnetization/charge:    0.655528
>      constrained moment :     1.800000
>     
>  
> I also  changed lambda from 1 to 5 and the   final magnetic moment 
> changed from 1.55 to 1.50

It sounds strange to me that it decreases if you increase lambda, should be the opposite.

> so the parameter lambda seems  have no impact on the final magnetic 
> moment, there should be something wrong with my calcualtion but I can't 
> spot this error.

Maybe a state with such a high local magnetization (consider that you have only 2.37 
"local electrons") is energetically quite unfavored and putting the penalty with this 
lambda is not enough.
You can try to increase more lambda. If it doesn't work, maybe there's some other problem 
I cannot see.

GS
-- 


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| Gabriele Sclauzero, PhD Student                  |
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