3
0
mirror of https://github.com/triqs/dft_tools synced 2024-12-22 20:34:38 +01:00

fix Vasp INCAR for NiO example

This commit is contained in:
Alexander Hampel 2021-08-16 12:58:22 -04:00
parent a1b5421864
commit f66848f303

View File

@ -2,11 +2,18 @@ System = NiO
ISMEAR = -5
# the energy window to optimize projector channels
EMIN = -3
EMAX = 7
# converge wave functions
EDIFF = 1.E-7
PREC = accurate
# optimize performance
NCORE = 4
NBANDS = 24
# the energy window to optimize projector channels (absolute)
EMIN = -3
EMAX = 10
NBANDS = 16
LMAXMIX = 6
# switch off all symmetries
@ -14,5 +21,5 @@ ISYM = -1
# project to Ni d and O p states
LORBIT = 14
LOCPROJ = 1 : d : Pr 1
LOCPROJ = 2 : p : Pr 1
LOCPROJ = 1 : d : Pr
LOCPROJ = 2 : p : Pr