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Reading parameters
fermi=None # or 0.0 – the Fermi level is taken from the DFT calculations; e.g. -0.5 – the Fermi level is shifted by -0.5 eV
orbs = 'sp' # s and p orbitals of the sample – calculations approx. 4× faster than 'spd', more tip orbitals allowed (dz2, dxz and dyz) and tilting orbitals are allowed–; 'spd' – works fine for Fireball and FHI-AIMS, GPAW can do mistakes
pbc=(0,0) # only the original geometry; (0.5,0.5) three more cells are added to the right and behind the original geometry; (1,1) 8 cells are added around the original geometry ; (2,2) 8+16 cells are added around the original geometry …
imaginary = False # do not change, only for possible future development
cut_min=-15.0 # all molecular orbitals (eigen-states) with their eigen-energies lower than -15.0 eV bellow the Fermi level are excluded from the calculations
cut_max=5.0 # all molecular orbitals (eigen-states) with their eigen-energies higher than 5.0 eV above the Fermi level are excluded from the calculations
note- TO DO
cut_at=-1 # all atoms of the substrate are taken into account; 50 - tunneling from only FIRST fifty atoms of the sample are taken into account – normally only the adsorbed molecule and/or the first layer of substrate are important for the calculations
lvs = None # parameter only when Fireball inputs are read – lattice vector of the cell –, if periodic boundary conditions (PBC) are not stated – pbc=(0,0) – then None is fine;; if PBC are required, then 3×3 python/numpy array containing cell parameters is needed for Fireball input you can get them by e.g. np.loadtxt('input.lvs'); In the case of FHI-AIMS and GPAW this parameter is read automatically.
lower_atoms=[]
lower_coefs=[]
