lapw2 -eece is certainly an option to plot densities of s,p,d character,
however, only INSIDE the atomic sphere, and you do not get any hints
about hybridization and sign of the s or d-wavefunction either.
Eventually you would have to patch the code and plot not only a
d-density, but also a
I'm not really sure what the purpose of this exercise should be, but anyway:
x lapw2 -all e1 e2
check case.output2 (case.scf2) the :QTLxxx lines, which list the partial
charges of s,p,d,.. like charge.
Suppose you find on atom 1 0.55 d-charge and want to subtract this
from your density in
Dear all,
Thanks for your replays. The system we study is a
semiconductor/ferromagnet heterostructure (slab) with spin-orbit and
spin-polarization included. We think that separation of d and s
orbital contribution to the electronic (density of) states around
Fermi level would help us to
Dear Wien2k users,
I would like to plot valence density (lapw5) in a narrow energy window
around Fermi level (calculated by lapw2 -all flag) to which I would
like to subtract specific atomic orbital character. Say that the
density can be expressed as a combination (due to hybridization) of
atomic
A kluge thought, there may be a more elegant method.
s-like densities (not orbitals) are just in the L=0 (but there is also the
p*p, d*d etc density)
p-like density is in the L=2 (but there is also d*s
d-like density is in the L=4 etc
You could edit case.in2 to just project out various
On 07/21/2014 03:40 PM, Martin Gmitra wrote:
I would like to plot valence density (lapw5) in a narrow energy window
around Fermi level (calculated by lapw2 -all flag) to which I would
like to subtract specific atomic orbital character. Say that the
density can be expressed as a combination (due
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