[Wien] [Wien2k Users] Spin orbit coupling of Atom with many nonequivalent positions

[Ghosh SUDDHASATTWA]

Hi Stefaan, 
Thanks for your reply. 
I did it for all allotropes for uranium (with lo+apw for all orbitals)
Keeping Emax as 2.50 (as per your suggestions in the book you have posted in
Wien2k website)
I got the following values. 
Alpha-uranium
ENE wo spin orbit: -112331.927 Ry 
ENE with spin orbit: -112332.767 Ry (with 1470 k-points) 

Gamma-U
ENE wo spin orbit: -56165.956 Ry 
ENE with spin orbit: -56166.379 Ry (816 k-points) 

If Emax is changed to 5.0 for example (I ask this question from the mail on
hcp Tb; the case.in1 had 5.0 as Emax), then should it really be done (for my
case?). 
I thought ( with my limited experience in Wien2k; I may be wrong ) that
number of k-points should be increased for a more accurate ENE value.
Anyway, after sufficient number of k-points ENE will not increase that much.

Why at all Emax has to be changed and when? 
Suddhasattwa 


-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Stefaan
Cottenier
Sent: Monday, February 01, 2010 1:35 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k Users] Spin orbit coupling of Atom with many
nonequivalent positions


Do this thought experiment: take a structure with, say, 5 different 
inequivalent positions for the same element, and then do something 
unphysical: replace on one of the positions only the element by the next 
element in the periodic table. Would that really matter? Well...

Or do the following computer experiment: calculate hypothetical bcc-U 
with and without spin-orbit coupling, and see what the difference on the 
total energy is (this would also be a way to explore the effect of Emax 
on spin-orbit coupling -- cfr. one of your previous posts).

Stefaan

> Consider an atom A (heavy element) with let us say, 5 different non 
> equivalent atoms in the crystal lattice.
> 
> During the spin orbit coupling initialization, we have to modify the 
> case.inso file.
> 
> In case we incorporate only 4 atoms for so coupling and leave one of the 
> nonequivalent position, will it really matter in the SCF cycle for the 
> calculation of ENE?


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