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issp-center-dev / DCore

DMFT software for CORrelated Electrons
https://issp-center-dev.github.io/DCore/index.html
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Spin-polarized LDA with DCore #77

Open maltesachs opened 4 years ago

maltesachs commented 4 years ago

Dear DCore developers,

first of all thank you for the great code and the nice examples. I would like to know, if it is possible to read in a spin-polarized LDA calculation into DCore (starting from the two hr.dat files from Wannier90 for the spin up and down components)?

Best regards,

Malte Sachs

-- Malte Sachs Anorganische Chemie, Fluorchemie Philipps-Universität Marburg

shinaoka commented 4 years ago

Hello,

Yes, that's possible (although not described in the online manual). Please set "spin_orbit = True". When this option is on, the Green's functions and your tight-binding parameters in *_hr.dat can be spin dependent (and can have off diagonal elements).

image

shinaoka commented 4 years ago

This is about DCore 2.x.

maltesachs commented 4 years ago

Dear Hiroshi Shinaoka,

thank you very much for your quick response. Do I get it right, that I need to use spinor wavefunctions in wannier90 to use the spin_orbit option in DCore correctly?

Best regards,

Malte Sachs

Am 05.01.2020 um 14:00 schrieb Hiroshi Shinaoka:

Hello,

Yes, that's possible (although not described in the online manual). Please set "spin_orbit = True". When this option set, the Green's function and your tight-binding parameters in *_hr.dat can be spin dependent (and can have off diagonal elements).

image https://user-images.githubusercontent.com/15949860/71780492-8a830200-3006-11ea-9730-1e33dad6270e.png

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shinaoka commented 4 years ago

Exactly!