https://github.com/romerogroup/pyprocar
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Tip revision: 0f5c221acfbf7a29c191b1f48d3427ac70387792 authored by Uthpala Herath on 18 May 2018, 15:18:55 UTC
Fixed minor issues with fermi2D
Tip revision: 0f5c221
PROCAR.FORMAT
These set of scripts deal as an interface between the calculated PROCAR as obtained from VASP, which are the onsite
projections over different characters of the wave function


The format is assumed as follows:

Line 1 PROCAR lm decomposed
Line 2 # of k-points:    4         # of bands: 224         # of ions:  4
Line 3 
Line 4  k-point    1 :    0.12500000 0.12500000 0.12500000     weight = 0.12500000
Line 5 
Line 6 band   1 # energy  -52.65660295 # occ.  1.00000000
Line 7 
Line 8 ion      s     py     pz     px    dxy    dyz    dz2    dxz    dx2    tot
Line 9   1  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000
Line 10  2  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000
Line 11  3  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000
Line 12  4  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000
Line 13  4  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000
Line 14 tot 0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000


Line 1 is a comment
Line 2 gives the number of K points calculated (kpoint), number of bands (nband) and number of ions (nion)
Line 5 gives the energy for kpoints
Line 8 Labels of calculated projections, column 11 is the total projection
Line 9 Calculated projections for atom 1
Line 10 Calculated projections for atom 2 and so on
Line 14 after projections over all atoms, the total over every atomic projection is reported
   This block is repeated if calculations was polarized
   If no polarized but non collinear, you have 3 more blocks that correspond to Sx, Sy and Sz



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