input_parameters
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input_parameters [2017/05/04 17:01] krejcio created |
input_parameters [2017/05/05 15:38] |
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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 | ||
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| - | **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 | ||
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| - | **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 ... | ||
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| - | **imaginary = False** # do not change, only for possible future development | ||
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| - | **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 | ||
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| - | **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 | ||
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| - | note- TO DO | ||
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| - | **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 | ||
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| - | **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. | ||
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| - | **lower_atoms=[]** | ||
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| - | **lower_coefs=[]** | ||
input_parameters.txt · Last modified: 2017/05/05 15:38 (external edit)
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