Hello everybody!!!
I have in my DFT calculation a rare earth element (Cerium) and i found 2 scripts to split and to do a sum the DOS of orbitals and element but these scripts are used only up to d-orbital...(http://theory.cm.utexas.edu/vtsttools/scripts.html#density-of-state-scripts)
I need a script to treat f-orbital (split and sum), Someone can help me?
Thank in advance.
Cordially.
Hi, how familiar are you with scripting? DOSCAR has well defined structure with all the information you need. Maybe you want to edit / write your own script? otherwise I recommend use p4vasp http://www.p4vasp.at that has nice capabilities to visualize DOS, PDOS, BS. D
Mr. Hamid,
The DOS versus the energy is given in a tabular form as well (Attachments figure and *.dat file, Energy is the first column; DOS is the fourth column). Ce0 exhibits degenerated spin states.
However, if we pay attention to the definition of DOS, than the number of states N(E) can be calculated using the equation:
N(E) = 2.(a(E)/ABZ).
And:
DOS = dN(E)/dE.
Within the framework of 2D crystal ABZ represent the area of the Brillouin zone, but there can be 1D or 0D crystals. The a(E) represents occupancy as a function of the energy band. A spin-degenerated energy band means that it is completely filled, and in this case the number of the states is equal to 2.
Given that, your question means that you need information about the Ce0's f orbitals energies and their population. Is it? accounting for the fact that in Ce0 the corresponding spin up and down states are degenerated.
This information, in fact, can be obtained by NBO analysis (below). It can be carried out using Gaussian (www.gaussian.com) or Gamess-US (). The information about the energies of the spin up and down states are obtained as well.
NATURAL POPULATIONS: Natural atomic orbital occupancies
Ce0 (B3PW91/SDD)
NAO Atom No lang Type(AO) Occupancy Energy
---------------------------------------------------------
54 Ce 1 f(0) Val( 4f) 0.02475 0.20487
57 Ce 1 f(C1) Val( 4f) 0.68806 0.05950
60 Ce 1 f(S1) Val( 4f) 0.00829 0.07762
63 Ce 1 f(C2) Val( 4f) 0.01103 0.05316
66 Ce 1 f(S2) Val( 4f) 0.00000 0.03619
69 Ce 1 f(C3) Val( 4f) 1.16008 0.07296
72 Ce 1 f(S3) Val( 4f) 0.01944 0.18451
34 Ce 1 dxy Cor( 4d) 2.00000 -4.06017
38 Ce 1 dxz Cor( 4d) 2.00000 -4.06015
42 Ce 1 dyz Cor( 4d) 2.00000 -4.11424
46 Ce 1 dx2y2 Cor( 4d) 1.99999 -4.05250
50 Ce 1 dz2 Cor( 4d) 1.99999 -4.09366
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