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Spin-polarized LDA with DCore #77
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This is about DCore 2.x. |
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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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
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