[Wien] MAE sum of eigenvalues

[Pavel Novak]

Dear Jihoon Park,

sum of eigenvalues is the last line in case.scf2up/dn
you find it by
grep :SUM case.scf2up/dn
Regards
Pavel

On Fri, 20 Nov 2009, 박지훈 wrote:

> Dear WIEN2k users,
>
>
> I am trying to calculate MAE for MnBi.
> My understanding is that the difference of eigenvalue sums of easy and hard
> axes is the MAE.
>
> I found the following in another question.
> "you converge calculation without s-o, then run lapwso, lapw2up/dn for two M
> directions
> and take the difference of eigenvalue sums"
>
> So, I did the "initialize calculation" with LSDA. And then set the
> magnetization direction in "initso lapw" and ran.
> Is this right?
> I found "SUM OF EI" in "outputst" file. But I guess that it is not what I am
> looking for.
>
> I cannot find the sum of eigenvalues. Where is it?
> I tried to find it in all of output files.
>
>
>
> All my best,
> Jihoon Park
>

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