Hi there,
I'm using hp.x (QEv7.1) to calculate Hubbard U terms for M1 phase VO2. I
got following results. We can see that eight oxygen atoms are assigned to 2
different types with different Hubbard U parameters. However, I started the
simulation with just one type of oxygen, so I don't know which those oxygen
atoms with site n. 9-12 are in my ATOMIC_POSITIONS card. I've also attched
my ATOMIC_POSITIONS card. Are these two lists sharing the atom ordering?
BTW, I was informed to refer to some source code for how these atoms are
assigned to atom site n. However, I cannot ready Fortran at all(I just have
some basic knowledge about python). Is there any documentation written in
English explaining this?
Thank you very much!
Kefan
Hubbard U parameters:
site n. type label spin new_type new_label Hubbard U (eV)
1 1 V 1 1 V 4.8593
2 1 V 1 1 V 4.8593
3 1 V 1 1 V 4.8593
4 1 V 1 1 V 4.8593
5 2 O 1 2 O 6.5526
6 2 O 1 2 O 6.5526
7 2 O 1 2 O 6.5526
8 2 O 1 2 O 6.5526
9 2 O 1 3 O3 6.7840
10 2 O 1 3 O3 6.7840
11 2 O 1 3 O3 6.7840
12 2 O 1 3 O3 6.7840
ATOMIC_POSITIONS (crystal)
V 0.2947917407 0.5229699785 0.7635252874
V 0.2052082593 0.0229699785 0.2364747126
V 0.7052082593 0.4770300215 0.2364747126
V 0.7947917407 0.9770300215 0.7635252874
O 0.6097634668 0.2867567939 0.8954816244
O 0.8902365332 0.7867567939 0.1045183756
O 0.3902365332 0.7132432061 0.1045183756
O 0.1097634668 0.2132432061 0.8954816244
O 0.4082064272 0.8032154671 0.6004745602
O 0.0917935728 0.3032154671 0.3995254398
O 0.5917935728 0.1967845329 0.3995254398
O 0.9082064272 0.6967845329 0.6004745602
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