mirror of
https://github.com/triqs/dft_tools
synced 2024-09-12 05:38:31 +02:00
updated SOC doc
This commit is contained in:
parent
d54f157e17
commit
a3f792386e
@ -9,12 +9,14 @@ DFT+DMFT calculations:
|
||||
- by performing a DFT calculation including SOC and then doing a DMFT calculation on top, or
|
||||
- by performing a DFT calculation without SOC and then adding the SOC term on the model level.
|
||||
|
||||
The second variant is a bit more involved and needs quite some expertise, so this guide will cover only the first variant with SOC included in the DFT calculations.
|
||||
|
||||
Treatment of SOC in DFT
|
||||
-----------------------
|
||||
|
||||
For now, TRIQS/DFTTools does only work with Wien2k when performing calculations with SO.
|
||||
The treatment of SOC in the VASP package is fundamentally different to the way Wien2k treats it, and the interface does not handle that at the moment.
|
||||
Therefore, this guide describes how to do an AOC calculation using the Wien2k DFT package.
|
||||
Therefore, this guide describes how to do an SOC calculation using the Wien2k DFT package.
|
||||
|
||||
First, a Wien2k calculation including SOC has to be performed.
|
||||
For details, we refer the reader to the documentation of Wien2k. As a matter of fact, we need the output for the DFT band structure for both spin directions explicitly. That means that one needs to do a spin-polarised DFT calculation with SOC, but, however, with magnetic moment set to zero. In the Wien2k initialisation procedure, one can choose for the option -nom when ``lstart`` is called. This means that the charge densities are initialised without magnetic splitting. The SOC calculation is then performed in a standard way as described in the Wien2k manual.
|
||||
|
Loading…
Reference in New Issue
Block a user