mirror of https://github.com/triqs/dft_tools
26 lines
388 B
Plaintext
26 lines
388 B
Plaintext
System = NiO
|
|
|
|
# for PLOT DOS
|
|
# ISMEAR = -5
|
|
# better convergence for small kpt grids
|
|
ISMEAR = 2
|
|
SIGMA = 0.05
|
|
|
|
# converge wave functions
|
|
EDIFF = 1.E-7
|
|
NELMIN = 35
|
|
|
|
# the energy window to optimize projector channels (absolute)
|
|
EMIN = -3
|
|
EMAX = 10
|
|
|
|
LMAXMIX = 6
|
|
|
|
# switch off all symmetries
|
|
ISYM = -1
|
|
|
|
# project to Ni d and O p states
|
|
LORBIT = 14
|
|
LOCPROJ = "1 : d : Pr
|
|
2 : p : Pr"
|