[Wien] Spin-Orbit

Gavin Abo gsabo at crimson.ua.edu
Tue Apr 15 01:04:26 CEST 2014


If it helps, I have summarized the steps (see below).

Assuming the user already did in w2web:

initialize calc.
run SCF
Bandstructure (Optional: Do if you want to later compare non-SO and SO 
bandstructure)

Switch to a terminal, while in the case directory, backup this completed 
non-spin polarized calculation with

1) save_lapw -d withoutSO

Note: This can also be done in w2web.

Initialize SO calculation in terminal with:

2) initso_lapw
     - Do you have a spinpolarized case (and want to run symmetso) ? N

Note: initso_lapw of w2web is currently not as beginner friendly as it 
is in a terminal

Switch back to w2web and run SCF + SO:

3) run SCF as usual, but with "spinorbit" box checked

4) Click Bandstructure in w2web and proceed as usual, but check all 
"-so" boxes

> I want to calculate the Band-structure of Monolayer  silicene in 
> presence of
> Spin orbit coupling, But since silicene is not spin polarized 
> material, I want to know how
> I should run this.
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