How to compute orbital-resolved band structures with ComDMFT?

[Weian-Guo]

Dear Prof. Choi,

Two weeks ago, I raised a question regarding the interpretation of thd pdos.dat file, but I haven't recived a reply yet. After examing the source code, I developed my own hypothesis and would like to confirm whether it is correct.
I belive that correspondence between the columns is pdos.dat and atomic orbitals can be determined from the wannier.inip file. In this file, the first column represents the atomic index, which should be consisten with the order of atoms listed in crystal_structure.xsf and the second and third columns correspond to the orbital quantum numbers l and m, respectively.
Could you please confirm if this interpretation is correct?

In addition, I have one more question related to post-processing in ComDMFT.

1. Orbital-resolved band structure (k-resolved spectral function)
   I would like to compute the orbital-resolved momentum-resolved spectral function, i.e. to project the contributions of individual orbitals (for example, different d-orbitals of transition metals) onto the DMFT band structure.
   I've been tried many ways to do this but none of them succeed, Could you please advise how to obtain or visulize such orbital-projected band plots using ComDMFT outputs?

Thank you very much
Sincerely, Nick
a PhD from China

[sangkookchoi]

Dear Weiguo, Sorry for my silence and thanks for your fix. Shall we have a zoom meeting sometime this week? Maybe that would be quicker. With regards, Sang.

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On Oct 30, 2025, at 11:15 PM, Weian-Guo ***@***.***> wrote: Weian-Guo created an issue (comscope/ComDMFT#8) <#8> Dear Prof. Choi, Two weeks ago, I raised a question regarding the interpretation of thd pdos.dat file, but I haven't recived a reply yet. After examing the source code, I developed my own hypothesis and would like to confirm whether it is correct. I belive that correspondence between the columns is pdos.dat and atomic orbitals can be determined from the wannier.inip file. In this file, the first column represents the atomic index, which should be consisten with the order of atoms listed in crystal_structure.xsf and the second and third columns correspond to the orbital quantum numbers l and m, respectively. Could you please confirm if this interpretation is correct? In addition, I have one more question related to post-processing in ComDMFT. Orbital-resolved band structure (k-resolved spectral function) I would like to compute the orbital-resolved momentum-resolved spectral function, i.e. to project the contributions of individual orbitals (for example, different d-orbitals of transition metals) onto the DMFT band structure. I've been tried many ways to do this but none of them succeed, Could you please advise how to obtain or visulize such orbital-projected band plots using ComDMFT outputs? Thank you very much Sincerely, Nick a PhD from China — Reply to this email directly, view it on GitHub <#8>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AESMUVWNFRZTVBUQN326ZUD32IMRDAVCNFSM6AAAAACKVOSEL6VHI2DSMVQWIX3LMV43ASLTON2WKOZTGU3TCMBRGA4DCNY>. You are receiving this because you are subscribed to this thread.

[Weian-Guo]

Dear Prof. Choi, Thank you so much for your kind reply and for offering to meet with me. I truly didn’t expect that you would take the time out of your busy schedule to propose a Zoom meeting. I’m deeply grateful for your generosity and support — it really means a lot to me. I would be very happy to have a Zoom discussion. I’m available at any time this week, so please feel free to choose a time that best fits your schedule, and I will make myself available accordingly. Thank you again for your time and for all your efforts in developing ComDMFT. It’s truly an outstanding program, and it has played an essential role in my Ph.D. research. I deeply appreciate your contribution to the community. With sincere appreciation, Weian Guo Sangkook Choi ***@***.***> 于2025年11月3日周一 09:18写道：

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*sangkookchoi* left a comment (comscope/ComDMFT#8) <#8 (comment)> Dear Weiguo, Sorry for my silence and thanks for your fix. Shall we have a zoom meeting sometime this week? Maybe that would be quicker. With regards, Sang. > On Oct 30, 2025, at 11:15 PM, Weian-Guo ***@***.***> wrote: > > > Weian-Guo > created an issue > (comscope/ComDMFT#8) > <#8> > Dear Prof. Choi, > > Two weeks ago, I raised a question regarding the interpretation of thd pdos.dat file, but I haven't recived a reply yet. After examing the source code, I developed my own hypothesis and would like to confirm whether it is correct. > I belive that correspondence between the columns is pdos.dat and atomic orbitals can be determined from the wannier.inip file. In this file, the first column represents the atomic index, which should be consisten with the order of atoms listed in crystal_structure.xsf and the second and third columns correspond to the orbital quantum numbers l and m, respectively. > Could you please confirm if this interpretation is correct? > In addition, I have one more question related to post-processing in ComDMFT. > > Orbital-resolved band structure (k-resolved spectral function) > I would like to compute the orbital-resolved momentum-resolved spectral function, i.e. to project the contributions of individual orbitals (for example, different d-orbitals of transition metals) onto the DMFT band structure. > I've been tried many ways to do this but none of them succeed, Could you please advise how to obtain or visulize such orbital-projected band plots using ComDMFT outputs? > Thank you very much > Sincerely, Nick > a PhD from China > > — > Reply to this email directly, view it on GitHub < #8>, or unsubscribe < https://github.com/notifications/unsubscribe-auth/AESMUVWNFRZTVBUQN326ZUD32IMRDAVCNFSM6AAAAACKVOSEL6VHI2DSMVQWIX3LMV43ASLTON2WKOZTGU3TCMBRGA4DCNY>. > You are receiving this because you are subscribed to this thread. > — Reply to this email directly, view it on GitHub <#8 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/BEFXFGUXPNTSIHE4SZXKYCD322UNLAVCNFSM6AAAAACKVOSEL6VHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZTINZYGYZTGMJZHE> . You are receiving this because you authored the thread.Message ID: ***@***.***>

[sangkookchoi]

Dear Weian, Shall we meet at 1PM on Nov. 7 (KST)? If you send me your email address to my email account shown here(https://sites.google.com/view/sangkookchoi/members?authuser=0), I’ll send you a zoom link. See you soon. wIth regards, Sang.

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On Nov 4, 2025, at 10:31 PM, Weian-Guo ***@***.***> wrote: Weian-Guo left a comment (comscope/ComDMFT#8) <#8 (comment)>Dear Prof. Choi, Thank you so much for your kind reply and for offering to meet with me. I truly didn’t expect that you would take the time out of your busy schedule to propose a Zoom meeting. I’m deeply grateful for your generosity and support — it really means a lot to me. I would be very happy to have a Zoom discussion. I’m available at any time this week, so please feel free to choose a time that best fits your schedule, and I will make myself available accordingly. Thank you again for your time and for all your efforts in developing ComDMFT. It’s truly an outstanding program, and it has played an essential role in my Ph.D. research. I deeply appreciate your contribution to the community. With sincere appreciation, Weian Guo Sangkook Choi ***@***.***> 于2025年11月3日周一 09:18写道： > *sangkookchoi* left a comment (comscope/ComDMFT#8) > <#8 (comment)> > Dear Weiguo, > Sorry for my silence and thanks for your fix. Shall we have a zoom meeting > sometime this week? Maybe that would be quicker. > With regards, > Sang. > > > > On Oct 30, 2025, at 11:15 PM, Weian-Guo ***@***.***> wrote: > > > > > > Weian-Guo > > created an issue > > (comscope/ComDMFT#8) > > <#8> > > Dear Prof. Choi, > > > > Two weeks ago, I raised a question regarding the interpretation of thd > pdos.dat file, but I haven't recived a reply yet. After examing the source > code, I developed my own hypothesis and would like to confirm whether it is > correct. > > I belive that correspondence between the columns is pdos.dat and atomic > orbitals can be determined from the wannier.inip file. In this file, the > first column represents the atomic index, which should be consisten with > the order of atoms listed in crystal_structure.xsf and the second and third > columns correspond to the orbital quantum numbers l and m, respectively. > > Could you please confirm if this interpretation is correct? > > In addition, I have one more question related to post-processing in > ComDMFT. > > > > Orbital-resolved band structure (k-resolved spectral function) > > I would like to compute the orbital-resolved momentum-resolved spectral > function, i.e. to project the contributions of individual orbitals (for > example, different d-orbitals of transition metals) onto the DMFT band > structure. > > I've been tried many ways to do this but none of them succeed, Could you > please advise how to obtain or visulize such orbital-projected band plots > using ComDMFT outputs? > > Thank you very much > > Sincerely, Nick > > a PhD from China > > > > — > > Reply to this email directly, view it on GitHub < > #8>, or unsubscribe < > https://github.com/notifications/unsubscribe-auth/AESMUVWNFRZTVBUQN326ZUD32IMRDAVCNFSM6AAAAACKVOSEL6VHI2DSMVQWIX3LMV43ASLTON2WKOZTGU3TCMBRGA4DCNY>. > > > You are receiving this because you are subscribed to this thread. > > > > — > Reply to this email directly, view it on GitHub > <#8 (comment)>, > or unsubscribe > <https://github.com/notifications/unsubscribe-auth/BEFXFGUXPNTSIHE4SZXKYCD322UNLAVCNFSM6AAAAACKVOSEL6VHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZTINZYGYZTGMJZHE> > . > You are receiving this because you authored the thread.Message ID: > ***@***.***> > — Reply to this email directly, view it on GitHub <#8 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AESMUVVWXXQG7GB2XWXIE2L33CTCHAVCNFSM6AAAAACKVOSEL6VHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZTIOBWGAYTQMJZGM>. You are receiving this because you commented.