# Nanosurf Lab

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reading_procedures

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 reading_procedures [2017/05/05 17:15]krejcio created reading_procedures [2017/05/05 17:22] (current) 2017/05/05 17:22 krejcio 2017/05/05 17:15 krejcio created Next revision Previous revision 2017/05/05 17:22 krejcio 2017/05/05 17:15 krejcio created Line 39: Line 39: These procedures has three outputs: eigen-energies (one dimensional numpy array); LCAO coefficients (two dimensional numpy array); Atomic geometry coordinates (two dimensional numpy array). 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;  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. + +
reading_procedures.txt · Last modified: 2017/05/05 17:22 (external edit)

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