How to get spin-orbit coupling energy using Akai-KKR

Posted on : September 30, 2016 (Fri) 18:30:49

by 澤田　亮人

Dear members,

I am trying to get spin-orbit coupling

<psi|Ls|psi>

using Akaikkr.

To my knowledge, output of Akaikkr doesn't include
spin-orbit coupling.

But I hope one can get it by adding few codes.

Best regards,

[Re:04] How to get spin-orbit coupling energy using Akai-KKR

Posted on : February 14, 2017 (Tue) 11:12:17

by 澤田　亮人

Dear KKR Administrator

Thank you for your advise. And I am sorry for my late response. I could estimate LS energy using akaikkr.

Ryohto Sawada

[Re:03] How to get spin-orbit coupling energy using Akai-KKR

Posted on : November 05, 2016 (Sat) 10:46:40

by Administrator

In orded to get the energy due to spin-orbit coupling, the integration with respect to the energy have to be taken because spin-orbit coupling depends on the energy. The convenient method to do that is the following: In the main program spmain.f, you will see the variable f(mxl**2,ncmpx,ng,2). This contains all the information needed for energy integration. mxl is l+1, so if up to f-states are taken into account mxl=4. If the component atom is 1, ncompx=1, ng is given by the program (15 in the present setting) and the last index 2 indicates spin. The spin-orbit coupling are given also are given in a similar manner: angular momentum index from1 to mxl**2 for each atom. Also it has the index for the energy from 1 to ng. So what has to be done is to take the sum of spin-orbit coupling matrix elements with a weight f(l,icmp,n,ispin) where l runs from 1 to mxl**2 while n runs from 1 to ng. That's it.

KKR Administrator

[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

[Re:01] How to get spin-orbit coupling energy using Akai-KKR

Posted on : November 01, 2016 (Tue) 18:30:13

by Administrator

Dear 澤田　亮人,

If you use "seals" instead "sea" is included. The value of <Ls> can be print out in the following way. In the subroutine "phase" (source/phaseb.f), there is a switch "chk". In the default, it is set .false.. However, if it is set .true., the <Ls> values will be displayed.

KKR Administrator