dft_tools/doc/tutorials/images_scripts/INCAR

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
work in NiO tutorial 2019-07-08 09:55:22 +02:00			`System = NiO`

			`ISMEAR = -5`

fix Vasp INCAR for NiO example 2021-08-16 18:58:22 +02:00			`# converge wave functions`
			`EDIFF = 1.E-7`
			`PREC = accurate`

			`# optimize performance`
			`NCORE = 4`
			`NBANDS = 24`

			`# the energy window to optimize projector channels (absolute)`
work in NiO tutorial 2019-07-08 09:55:22 +02:00			`EMIN = -3`
fix Vasp INCAR for NiO example 2021-08-16 18:58:22 +02:00			`EMAX = 10`
work in NiO tutorial 2019-07-08 09:55:22 +02:00
			`LMAXMIX = 6`

			`# switch off all symmetries`
			`ISYM = -1`

			`# project to Ni d and O p states`
			`LORBIT = 14`
fix Vasp INCAR for NiO example 2021-08-16 18:58:22 +02:00			`LOCPROJ = 1 : d : Pr`
			`LOCPROJ = 2 : p : Pr`