[QE-users] Puzzle in using Wannier90 to compare with the result obtained by qe7.3

[wangzongyi at mail.ustc.edu.cn]

Dear all

I'm trying to use run the tutorial example9 given by wannier90 to compare the result given this two software. However, I am puzzled by the label of bands.

Firstly, I used qe7.3 to calculate the k-resolved DOS ,after calculation, I used the command to check the label of different electronic orbits

grep '[a-zA-Z]' batio3.k.projwfc_up

and I obtained the following information:

    1    1 Ba   5S     1    0    1

    2    1 Ba   5P     2    1    1

    3    1 Ba   5P     2    1    2

    4    1 Ba   5P     2    1    3

    5    1 Ba   6S     3    0    1

    6    2 Ti   3S     1    0    1

    7    2 Ti   3P     2    1    1

    8    2 Ti   3P     2    1    2

    9    2 Ti   3P     2    1    3

   10    2 Ti   4S     3    0    1

   11    2 Ti   3D     4    2    1

   12    2 Ti   3D     4    2    2

   13    2 Ti   3D     4    2    3

   14    2 Ti   3D     4    2    4

   15    2 Ti   3D     4    2    5

   16    3 O    2S     1    0    1

   17    3 O    2P     2    1    1

   18    3 O    2P     2    1    2

   19    3 O    2P     2    1    3

   20    4 O    2S     1    0    1

   21    4 O    2P     2    1    1

   22    4 O    2P     2    1    2

   23    4 O    2P     2    1    3

   24    5 O    2S     1    0    1

   25    5 O    2P     2    1    1

   26    5 O    2P     2    1    2

   27    5 O    2P     2    1    3

after that, I followed the process of wannier90 to rerun the calculation,but I am puzzled by the command in the .win file, which writes:

!here we exclude all bands except the O2p bands

exclude_bands : 1,2,3,4,5,6,7,8,9,10,11

I can't understand what this line means. As I shown before, the bands except the O2p bands in QE7.3 should be 1, 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,20,24. But the tutorial shows only 1,2,3,4,5,6,7,8,9,10,11 should be exclude when calculate wannier90. What is the difference between the band label of QE7.3 and Wannier90? Could you please tell me?

Thank you very much!




Zongyi Wang
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240617/a4eea528/attachment.html>