[Pw_forum] fixed spin moment calculation

[Gabriele Sclauzero]

Dear Yumin Qian,

    There's something strange in this output. I think that atom number 5 should be a Ni 
one, since you were interested in the magnetization of that species, but then, why is the 
charge around that atom only about 2.5? Ni should have 10 electrons in valence, so I would 
expect to get a number around 10 for the charge (unless the atom goes in a very ionized 
state, but that seems highly unprobable to me).
Are you sure PPs and all the rest is OK?


GS

yumin qian wrote:
> thanks for your reply ,I  changed the lambda=5.0 and used 
>    occupations='tetrahedra'  but the magnetization still did not 
> converge to the initial value ,but the total energy converged.
> I do know what is the problem.
>      ==============================================================================
>      >      atom number    5 relative position :   -0.1652   0.2839   0.5083
>      >      charge :     2.373353
>      >      magnetization :          1.544423
>      >      magnetization/charge:    0.650735
>      >      constrained moment :     1.800000
>      >
>      >
>      ==============================================================================
>      > the output file gives a magnetic moment of 1.5444 ,how should I do to
>      > make the calculation  converge to the starting_magnetization 1.8 ?
> 

-- 


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| Gabriele Sclauzero, PhD Student                  |
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