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--- reading_procedures [2017/05/05 17:15]
krejcio created
+++ reading_procedures [2017/05/05 17:22] (current)
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 These procedures has three outputs: eigen-energies (one dimensional numpy array); LCAO coefficients (two dimensional numpy array); Atomic geometry coordinates (two dimensional numpy array).
+== Density of States ==
+There is also a procedure, how to plot a pseudo projected density of state, pseudo means that the density is not normalized, off-site terms are not take into account and normalizations to the overlap matrix is also missing:
+**pPDOS(eig, coeffs, energies, eta=0.1, atoms=[], orbs='sp' ,spherical='all')**
+eig - eigen-energies obtained from reading procedures.
+coeffs - the LCAO coefficients obtained from the reading procedures.
+energies - array of energies on which you want to calculate DOS - e.g energies = np.arange(-2.,2.,0.01).
+eta - width of the Lorentzian for smearing of the eigenstates.
+atoms = [] ... all atoms; [0] 1st atom only; [1,5] 2nd & 6th atom ....
+orbs = 'sp' or 'spd'.
+spherical = 'all' or 's' or 'p' or 'd' or 'px', 'py', 'pz', 'dxy', 'dxz', 'dyz', 'dz2', 'dx2y2'- projection to only some of the spherical harmonics of the atomic orbitals.

Nanosurf Lab