Thank you Dr Gavin and Dr Gerhard for your answers. The were really very
fruitful for me.
We can consider that the non spin-polarized is a special case of the
spin-polarized case. therefore we can use the equations of the general
case to get the equations of the special case.
So we can make
I guess the answer is basic calculus
B_eff = V_up - V_dn
is zero when V_up = V_dn and the equations in the spin polarized and the non
spinpolarized case become the same, isn't it.
(Note: V_up=V_up(rho_up) and V_dn=V_dn(rho_dn) is used for short, the densities
rho_up and rho_dn are calculated
You likely have to derive the Kohm–Sham equations and solve them for the
wavefunction solutions (and look into the WIEN2k source code) for the
detailed answers to your questions. I haven't done it myself, so I
cannot help you there. I think the go to references for that were:
Planewaves,
Thank you Dr Gavin for your reply and also for your interesting for my
questions.
I have checked the 2 presentations but I didn't find what I look for .
It's mentionned that in non spin-polarized calculation the spin-up density
= the spin-down density . Which parameters are they monitored to
If you haven't already done so, I suggest looking at and comparing
slides 76 and 77 in the WIEN2k presentation "Relativistic effects,
non-collinear magnetism (NCM)", which can currently be found at
http://www.wien2k.at/onlineworkshop/
Of note, "sp" should be added under the magnetic case on
Dear wien2k users
I have checked many discussions about the difference between the SP and the
non SP calculations and I didn't find a sufficient explanation that removes
the ambiguity .
So I want to know the difference between the 2 calculations at the level of
imput and results for a non
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