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_______________________________________________
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