This project is about graphene. I am trying to get the charge contribution from each carbons for a few highest occupied bands. OK, I first assume this angular momentum decomposed projection scheme consists of a complete set so that I can calculate charge by summing up all the norm square of projected wavfunction at each site up to fermi level. for example,
at site 1: (s component)^2 + (p component)^2 + (d component)^2
repeat this process for each occupied band and then sum up the results of every band.
And then I have to ask how to integrate over BZ? what prefactor I should use here? should I time a 1st BZ volume here?
according to my understanding, I just time a weight(meaning each k-point subvolume/1st BZ volume) for each kpoint contribution, but if so, I got a charge much smaller than I expected, what is wrong?
On PROCAR file with LORBIT= 10
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centauris
On PROCAR file with LORBIT= 10
Last edited by centauris on Sun Oct 14, 2007 4:33 pm, edited 1 time in total.
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support_vasp
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Re: On PROCAR file with LORBIT= 10
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