Dear Salman,
to be a little bit more precise, crystal field splitting is a local
concept: The Coulomb interaction of all electrons in a given shell
characterized by its angular momentum with the surrounding charge
distribution is represented by a minimal set of angular momentum
operators. To
Thank you so much dear Dr. Blaha
For a better conclusion, I should mention this points:
1. In addition of the Zn K edge in the bulk of ZnO, I want to simulate Zn K
edge in the sheet of ZnO, in a different process. I constructed ZnO sheet with
increasing the lattice parameter in the z-direction
+++
Dear Martin and Delamora,
Many thanks for your answer, actually, controversial state for me here
is 3d orbitals of Ni elements crystalline together with boron in a
orthorhombic structure, Pnma space group. I can see different kind of
point group in
1. In addition of the Zn K edge in the bulk of ZnO, I want to simulate
Zn K edge in the sheet of ZnO, *in a different process*. I constructed
ZnO sheet with increasing the lattice parameter in the z-direction and
relaxing it.
But why would you do this in such a large unit cell ??
2. The
Oh, I was wrong!You are right! For the z-direction, it is not accepltable for
increasing the dimension. A 3*3*1 supercell is reasonable.
Yes, core charge in a sphere. But, with RMT=1.9, core charge leaks out! (in
WIEN2k-12). Why?
Thank you so much Dr. Blaha
I attempt to a presice calculation,
Dear wien2wannier users,
The problem with w2wc and gfortran reported previously appeared because
the makefile did not keep the real and complex module files separate.
I include a detailed explanation below, but the easy fix is to compile
the complex version before the real one, i.e.
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