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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). 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.
 +
 +
reading_procedures.txt ยท Last modified: 2017/05/05 17:22 (external edit)