[Wien] MAE sum of eigenvalues

[박지훈]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20091120/29a47cde/attachment.htm>