mirror of
https://github.com/triqs/dft_tools
synced 2024-12-23 12:55:17 +01:00
28 lines
489 B
INI
28 lines
489 B
INI
|
[General]
|
||
|
|
BASENAME = converter/nio
|
||
|
|
|
||
|
|
[Group 1]
|
||
|
|
SHELLS = 1 2
|
||
|
|
EWINDOW = -9 2
|
||
|
|
NORMION = False
|
||
|
|
NORMALIZE = True
|
||
|
|
BANDS = 2 10
|
||
|
|
|
||
|
|
[Shell 1] # Ni d shell
|
||
|
|
LSHELL = 2
|
||
|
|
IONS = 1
|
||
|
|
CORR = True
|
||
|
|
TRANSFORM = 1.0 0.0 0.0 0.0 0.0
|
||
|
|
0.0 1.0 0.0 0.0 0.0
|
||
|
|
0.0 0.0 1.0 0.0 0.0
|
||
|
|
0.0 0.0 0.0 1.0 0.0
|
||
|
|
0.0 0.0 0.0 0.0 1.0
|
||
|
|
|
||
|
|
[Shell 2] # O p shell
|
||
|
|
LSHELL = 1
|
||
|
|
IONS = 2
|
||
|
|
CORR = True
|
||
|
|
TRANSFORM = 1.0 0.0 0.0
|
||
|
|
0.0 1.0 0.0
|
||
|
|
0.0 0.0 1.0
|