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dft_tools/doc/tutorials/images_scripts/INCAR
2021-08-16 12:58:22 -04:00

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System = NiO
ISMEAR = -5
# 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
LMAXMIX = 6
# switch off all symmetries
ISYM = -1
# project to Ni d and O p states
LORBIT = 14
LOCPROJ = 1 : d : Pr
LOCPROJ = 2 : p : Pr