more than one orbital

yblee

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Apr 1, 2022, 1:46:26 PM4/1/22

to DMFTwDFT

Dear all

Is it possible to define more than one orbital

for the same atom ? For instant, I want to add

d and f orbitals of one U-atom for wannier basis

and correlated orbitals.

How do I have to set up the parameters in INPUT.py ?

lee

Joshua Gray

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Feb 21, 2023, 7:11:23 PM2/21/23

to DMFTwDFT

Hi Lee,

Did you ever figure this out? I am currently working on something similar.

Best,

Josh

Uthpala Herath

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Feb 24, 2023, 10:29:03 AM2/24/23

to Joshua Gray, Hyowon Park, yble...@gmail.com, DMFTwDFT

Hello Joshua and Lee,

Sorry for these late responses, yet again!

I think someone from Dr. Hyowon's group was working on something similar to this with multi-orbitals.

Dr. Hyowon, is that correct? Would you know how to do this?

Thank you,

Best,

Uthpala

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Uthpala Herath, Ph.D.

Postdoctoral Associate

Department of Mechanical Engineering and Materials Science

Duke University

Durham, NC

Tel. (304) 216-2535

Email: uthpala...@duke.edu

Website: https://uthpalaherath.github.io/

Aldo Romero

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Feb 24, 2023, 10:33:13 AM2/24/23

to Uthpala Herath, Joshua Gray, Hyowon Park, yble...@gmail.com, DMFTwDFT

The answer is not… yet and the problem is not the DMFT part but the DFT part. We are working in very slow motion to fix this problem but we do not have the human power to do so, if any of you would be interested, we can talk about it… sorry we do not have the news you were expecting.

Best

______________________________________::::__________________________________________

Prof. Aldo Humberto Romero

Director Research Computing, West Virginia University

Eberly Family Distinguished Professor

Fellow American Physical Society

Assistant Editor EPJB

Section Editor Papers in Physics

Member of the Editorial Board of “Materials” and “Symmetry Physics”

Physics and Astronomy Department

West Virginia University

135 Willey Street, PO Box 6315