Yes, of course, everything is multiplied by r.
And consequently the density (clmsum/val) contain a r**2 factor.
Am 27.04.2021 um 13:54 schrieb gutow...@agh.edu.pl:
Dear Professor Blaha,
thank you very much for your kind reply. That explains a lot to me.
I have one additional question:
case.radw
Dear Professor Blaha,
thank you very much for your kind reply. That explains a lot to me.
I have one additional question:
case.radwf file contains radial wave functions, their energy derivatives
and RLO.
I found, that radial functions are multiplied by r. My question is
whether their derivative
Of course also the local orbitals depend on "k" via the phase factor
e^(ik.tau), where tau is the position of the atom. Otherwise the wave
functions from the local orbital would be identical for all k-ponts (and
then of course also their energy (eigenvalue) would be the same, ...
They do not d
Dear Professor Blaha and users of Wien2k,
I am trying to get wave function from *.radwf and *.almblm files (in
order to calculate Hopfield parameter). However, I have a problem with
local orbitals.
In User Guide there is an information that local orbitals are
k-independent, so I thought, th
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