mirror of
https://github.com/triqs/dft_tools
synced 2024-11-09 07:33:47 +01:00
21 lines
227 B
INI
21 lines
227 B
INI
|
[General]
|
||
|
|
EFERMI = -0.6
|
||
|
|
|
||
|
|
[Group 1]
|
||
|
|
SHELLS = 1 2
|
||
|
|
EMIN = -7.6
|
||
|
|
EMAX = 2.7
|
||
|
|
|
||
|
|
[Shell 1]
|
||
|
|
# Ni shell
|
||
|
|
IONS = 5 6 7 8
|
||
|
|
LSHELL = 2
|
||
|
|
RTRANSFORM =
|
||
|
|
0.0 0.0 0.0 0.0 1.0
|
||
|
|
0.0 0.0 1.0 0.0 0.0
|
||
|
|
|
||
|
|
[Shell 2]
|
||
|
|
# Oxygen shell
|
||
|
|
IONS = 9..20
|
||
|
|
LSHELL = 1
|