mirror of https://gitlab.com/QEF/q-e.git
31 lines
1.2 KiB
Plaintext
31 lines
1.2 KiB
Plaintext
|
|
=-------------------------------------------------------------------------------=
|
|
|
|
Hubbard U parameters:
|
|
|
|
site n. type label spin new_type new_label manifold Hubbard U (eV)
|
|
1 1 N 1 1 N 2p 4.7069
|
|
2 2 B 1 2 B 2p 1.1195
|
|
|
|
=-------------------------------------------------------------------------------=
|
|
|
|
|
|
Hubbard V parameters:
|
|
(adapted for a supercell 3x3x3)
|
|
|
|
Atom 1 Atom 2 Distance (Bohr) Hubbard V (eV)
|
|
|
|
1 N 1 N 0.000000 4.7069
|
|
1 N 24 B 1.980879 -0.1117
|
|
1 N 46 B 4.084250 -0.5182
|
|
1 N 5 N 4.741900 -1.2850
|
|
|
|
2 B 2 B 0.000000 1.1195
|
|
2 B 33 N 1.980879 -0.1117
|
|
2 B 11 N 4.084250 -0.5182
|
|
2 B 6 B 4.741900 -0.3575
|
|
|
|
|
|
=-------------------------------------------------------------------=
|
|
|