[Wien] Spin Orbit Coupling and Force Minimization.

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

I know this question has been discussed several times and recently by Prof.
Blaha on force minimization; but I have a few queries on the following issue


It is known that mini_lapw cannot be run using spin orbit. So, does spin
orbit introduce some partial forces if we try to run a SCF with optimized
coordinates? I ask this question because of the fact that I am trying to
envisage Zirconium in a monoclinic lattice with eight inequivalent
positions. It is true that the well known results of Prof.Blaha on hcp
metals did not incorporate spin orbit for Zr (It is not required also). 

But I did the calculation of Zr_hcp with spin orbit and the total energy did
not change much. So I thought I would use the total energy for Zr using spin
orbit coupling. 

Now, when I do min_lapw, I get a set of optimized atomic positions. I know
that there is no monoclinic Zr lattice and just trying to find the lattice
stability. 

Since optimization of lattice parameters is more intensive, I try to do a
min_lapw and get a set of optimized atomic positions. 

So, I use the optimized atomic positions and USE spin orbit coupling and run
a SCF and get the total energy. 

Can in this way, we get the lattice stability of Zr in monoclinic lattice? 

Any Suggestions on this would be of great help. 

Thank you 

Suddhasattwa 

 

 

 

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