[Wien] MAE sum of eigenvalues

[bothina hamad]

Dear Jihoon Park,
                           These SUM values are in case.scf2up & case.scf2dn

grep :SUM case.scf2up
grep :SUM case.scf2up

add them for each direction

then substract the results

Best wishes
Bothina
--- On Sat, 11/21/09, 박지훈 <firstchannel8 at gmail.com> wrote:

From: 박지훈 <firstchannel8 at gmail.com>
Subject: [Wien] MAE sum of eigenvalues
To: wien at zeus.theochem.tuwien.ac.at
Date: Saturday, November 21, 2009, 6:23 AM

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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