Empty gw.unsorted.eig file

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Bruno
Posts: 50
Joined: Tue Dec 08, 2020 11:16 am

Re: Empty gw.unsorted.eig file

Post by Bruno » Tue Jan 19, 2021 3:16 pm

I did the tests and it is working fine now. Thank you very much for the help!

Regards,
MSc. Bruno Cucco
PhD Candidate
CNRS Institut des Sciences Chimiques de Rennes, France
Université de Rennes 1
https://iscr.univ-rennes1.fr

Bruno
Posts: 50
Joined: Tue Dec 08, 2020 11:16 am

Re: Empty gw.unsorted.eig file

Post by Bruno » Wed Jan 20, 2021 1:16 pm

Hello!

Although that problem was solved that way, there is something that still quite weird to me. I ran my yambo calculation again, now including QP corrections from bands 1|100, just because I wanted to verify something. Then I did a DFT wannierization on top of a nscf run with also nbnd=100.

Opening the pb.eig generated by pw2wannier I can see that I have now 100 entries for bands running from 1 to 64 since I did on a 4x4x4 grid. The problem is that when I copy the .nnkp file and run the ypp to get the gw.unsorted.eig it is showing me just 51 bands, and the 1 to 64 index is correct. My question is why is it showing me just 51 bands? This time I'm not excluding bands with exclude_bands, my num_bands is 100(same from nscf) and num_wann is 26. Am I missing something?

Regards,
MSc. Bruno Cucco
PhD Candidate
CNRS Institut des Sciences Chimiques de Rennes, France
Université de Rennes 1
https://iscr.univ-rennes1.fr

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