[Wien] [Wien2k Users] Spin Orbit Coupling in UZr2 Supercell

[Ghosh SUDDHASATTWA]

Dear Wien2k users and Dr. Stefaan, 

The successful generation of UZr2 supercell (16 atoms) led to the successful
convergence for the ground state energy of UZr2.

Thanks 

I have two queries 

1. Initially I took 2x2x2 cell. 

2. Does it make sense to choose a 3x3x3 cell for the same? To see if ENE
changes. I had taken 20000 points in xkgen. 

3. Do I have to do a volume optimization? 

 

When I am incorporating spin orbit coupling for U, it is taking a lot of
time to converge. The former calculation did not take much time though. The
lapw1-c is running for a lot of time. 

Any suggestions. 

 

Suddhasattwa Ghosh 

 

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