On 2014-07-22 16:43, Martin Gmitra wrote:
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 understand difference in FMR and lateral
transport experiments. The experiments are differently sensitive to
the two-fold and four-fold symmetry of the system as the number of the
ferromagnet layers grows. We think that the experiments are
differently sensitive to the d and s electrons.
The slab contains many electrons therefore wannierization might be
rather difficult task (thanks to Ellias). The case.sigma subtraction
simply removes symmetric say d orbitals while the quantity of interest
Integral[rho(x,y,z) - rho(y,x,z)]dxdy remains untouched (thanks for
hints to prof. Blaha). The s*d density separation is in our case
crucial, therefore I guess, we can not play with the LM components
(thanks for suggestion to prof. Marks). The other suggestion going
through the lapw2/qtl and patching it to the filvec is not clear for
me. I think that a possible way would be to do an LM decomposition of
the (selected) partial charges and write them to case.clmval. I see in
the code that similar information is stored in help files, or?
Best,
Martin
Uni Regensburg
On Tue, Jul 22, 2014 at 1:25 PM, Peter Blaha
<pbl...@theochem.tuwien.ac.at> wrote:
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 lapw5, then edit case.inst, put "P" and an occupation
of
0.55 into the "d"-line of the first atom and produce the case.sigma
file.
A difference density plot using lapw5 will show the valence density of
the
selected energy region minus an atomic d-density of the first atom
(assuming an occupation of 0.55 electrons).
Note, however, that the 0.55 d-electrons of case.scf2 are only inside
the
atomic sphere, while the "input 0.55" in case.inst is the total
occupation.
You would have to look into case.outputst and find out how many
d-electrons
are within the sphere. While this difference is small for localized 3d
electrons (and large spheres), it will not work at all for delocalized
densities of eg. 4s character, ....
Therefore my doubts that such a plot will really give you an
interpretable
information. "Hybridization" is found from partial charges, eg. from
partial
DOS or directly from case.scf2.
Dear Martin,
using
lapw2 -eece
it is easy to extract for any selected L and atom corresponding density,
moreover it is in usual format.
Pavel
Am 21.07.2014 15:40, schrieb Martin Gmitra:
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 orbitals rho(r)=A(r) s + B(r) p + C(r) d + ..., where the
coefficients A(r), B(r), C(r), ... reflect hybridization. My case
would be to subtract, say d-orbitals as rho(r) - C(r) d. This differs
from modifying case.inst (lstart -sigma flag) and subtracting
case.sigma.
It looks like to dig in QTL files or can you provide another solution
or hint how to start?
Best regards,
Martin Gmitra
Uni Regensburg
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Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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