Spin-polarized LDA with DCore

[maltesachs]

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]

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).

[shinaoka]

This is about DCore 2.x.

[maltesachs]

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> — You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub <#77?email_source=notifications&email_token=AOGFE7ZPJYF3T572ZG36VCTQ4HKWDA5CNFSM4KC2NCHKYY3PNVWWK3TUL52HS4DFVREXG43VMVBW63LNMVXHJKTDN5WW2ZLOORPWSZGOEIDWN2I#issuecomment-570910441>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AOGFE77FNHS2Y3KKE5T62GDQ4HKWDANCNFSM4KC2NCHA>.Web Bug from https://github.com/notifications/beacon/AOGFE7YONSSDN5RTRCY6SWTQ4HKWDA5CNFSM4KC2NCHKYY3PNVWWK3TUL52HS4DFVREXG43VMVBW63LNMVXHJKTDN5WW2ZLOORPWSZGOEIDWN2I.gif [ { ***@***.***": "http://schema.org", ***@***.***": "EmailMessage", "potentialAction": { ***@***.***": "ViewAction", "target": "#77?email_source=notifications\u0026email_token=AOGFE7ZPJYF3T572ZG36VCTQ4HKWDA5CNFSM4KC2NCHKYY3PNVWWK3TUL52HS4DFVREXG43VMVBW63LNMVXHJKTDN5WW2ZLOORPWSZGOEIDWN2I#issuecomment-570910441","url": "#77?email_source=notifications\u0026email_token=AOGFE7ZPJYF3T572ZG36VCTQ4HKWDA5CNFSM4KC2NCHKYY3PNVWWK3TUL52HS4DFVREXG43VMVBW63LNMVXHJKTDN5WW2ZLOORPWSZGOEIDWN2I#issuecomment-570910441", "name": "View Issue" }, "description": "View this Issue on GitHub", "publisher": { ***@***.***": "Organization", "name": "GitHub", "url": "https://github.com" } } ]

[shinaoka]

Exactly!