[Re:02] How to get spin-orbit coupling energy using Akai-KKR

Posted on : November 04, 2016 (Fri) 17:00:17

by 澤田　亮人

Dear KKR Administrator

Thank you for your advice.

I could get following data about <Ls> like...

/* quote
...
e,l,m,sl= 0.76209 3 -1 0.00468
e,l,m,sl= 0.76209 3 0 0.00466
e,l,m,sl= 0.76209 3 1 0.00463
e,l,m,sl= 0.76209 3 2 0.00461
e,l,m,sl= 0.73167 1 0 1.46997
e,l,m,sl= 0.73167 2 -1 0.02393
e,l,m,sl= 0.73167 2 0 0.02044
...
quote */

I would like to ask you another question. How can I get total amout of <Ls>?

For example, I calculated Pt-doped Fe(bcc) using srals and total energy was -2541.02. I want to disassemble the total energy into <Ls> and others.

Ryohto Sawada