[Wien] [Wien2k Users] Lattice Stability using Structure Optimization

[Ghosh SUDDHASATTWA]

Dear Dr.Stefaan, 

Coming back to the problem we discussed regarding lattice stability a few
days back, I have done a few things but am not able to proceed further. 

I imagine Pu in a Zr lattice (hcp, space group 194) 

There is only one equivalent position (0.3333333 0.666667 0.25) 

I replaced Zr atom with the Pu atom. 

My approach was the following 

1.	Calculate ENE without spin orbit and with spin orbit 
2.	Structure optimization (Option 5) 

 

The ENE without spin orbit was -118767.962 Ry and with spin orbit was
-118769.097 Ry. 

I chose Option 5 for the structure optimization and it created 16 different
struct files. 

Optimize.job was run and it did not give any errors. (Removed # from x
dstart only) 

When I chose energy vs volume in plot; it gave a linear variation and not
like what is given in the UG guide for TiC. 

Can you please tell me if I have done any mistake? 

 

Suddhasattwa Ghosh 

 

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