Spin-polarized LDA with DCore
Opened this issue · 4 comments
maltesachs commented
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
shinaoka commented
This is about DCore 2.x.
maltesachs commented
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 commented
Exactly!