mirror of
https://github.com/triqs/dft_tools
synced 2024-12-23 21:03:45 +01:00
19 lines
254 B
Plaintext
19 lines
254 B
Plaintext
|
System = NiO
|
||
|
|
|
||
|
|
ISMEAR = -5
|
||
|
|
|
||
|
|
# the energy window to optimize projector channels
|
||
|
|
EMIN = -3
|
||
|
|
EMAX = 7
|
||
|
|
|
||
|
|
NBANDS = 16
|
||
|
|
LMAXMIX = 6
|
||
|
|
|
||
|
|
# switch off all symmetries
|
||
|
|
ISYM = -1
|
||
|
|
|
||
|
|
# project to Ni d and O p states
|
||
|
|
LORBIT = 14
|
||
|
|
LOCPROJ = 1 : d : Pr 1
|
||
|
|
LOCPROJ = 2 : p : Pr 1
|