How to calculate antiferromagnetic state?

Posted on : April 19, 2017 (Wed) 22:08:04

by 池田敦俊

Dear AkaiKKR users,

In this thread, the administrator says that if ELMD is smaller than Eferro, antiferromagnetic state may be the ground state:
http://kkr.issp.u-tokyo.ac.jp/bbs/thread.php?id=215

I want to calculate the antiferromagnetic state, but I don't know how.
Do I have to extend the unit cell, for example to 2x2x2, and choose an arbitrary antiferromagnetic setting like this?
----------------------------------------------------
c type ncmp rmt field mxl anclr conc
K 1 1 0.0 2 19 100
Mn1 1 1 0.0 2 25 100 #Mn for spin up
Mn2 1 1 0.0 2 25 100 #Mn for spin down
F 1 1 0.0 2 9 100
c atmicx atmtyp
0 0 0 K
0 0 0.5 K
...
0.25 0.25 0.25 Mn1
0.25 0.25 0.75 Mn2
0.25 0.75 0.25 Mn2
0.25 0.75 0.75 Mn1
0.75 0.25 0.25 Mn2
0.75 0.25 0.75 Mn1
0.75 0.75 0.25 Mn1
0.75 0.75 0.75 Mn2
0 0.25 0.25 F
0.25 0 0.25 F
...
-----------------------------------------------------

Or, does Machikaneyama has a special option to find which magnetic setting ("normal" antiferromagnetism, antiferro of ferro chain, etc.) has the lowest energy?

Sincerely,
Ikeda