[General] BASENAME = nio DOSMESH = -21 55 400 HK = True COMPLEMENT = True [Group 1] SHELLS = 1 2 EWINDOW = -9 2 NORMION = False NORMALIZE = True BANDS = 2 10 [Shell 1] # Ni d shell LSHELL = 2 IONS = 1 CORR = True TRANSFORM = 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 [Shell 2] # O p shell LSHELL = 1 IONS = 2 CORR = False TRANSFORM = 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0