mirror of
https://github.com/triqs/dft_tools
synced 2024-07-17 16:33:46 +02:00
30 lines
288 B
INI
30 lines
288 B
INI
|
[General]
|
||
|
|
|
||
|
|
[Group 1]
|
||
|
|
SHELLS = 1 2
|
||
|
|
EMIN = -7.6
|
||
|
|
EMAX = 3.0
|
||
|
|
|
||
|
|
[Group 2]
|
||
|
|
SHELLS = 3
|
||
|
|
EMIN = -1.6
|
||
|
|
EMAX = 2.0
|
||
|
|
|
||
|
|
[Shell 1]
|
||
|
|
LSHELL = 2
|
||
|
|
IONS = 5..8
|
||
|
|
|
||
|
|
[Shell 2]
|
||
|
|
LSHELL = 1
|
||
|
|
IONS = 1..4
|
||
|
|
|
||
|
|
RTRANSFORM = 0.0 1.0 0.0
|
||
|
|
1.0 0.0 0.0
|
||
|
|
0.0 0.0 1.0
|
||
|
|
|
||
|
|
[Shell 3]
|
||
|
|
LSHELL = 3
|
||
|
|
IONS = 1..4
|
||
|
|
|
||
|
|
|