[Wien] [Wien2k Users] Method of analysis for Option 6: Structure Optimization: parabolicfit_lapw

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

I have a tried to generate 27 structures with 2 % change for an orthorhombic
case using Option 6 in structure optimization. The UG mentions the use of
parabolicfit_lapw and eosfit6 for an analytic description of the energy
surface. 

Can I get more details on this. 

I have 27 SCF files after the optimization is over and would now to know the
method of applying parabolicfit_lapw to these SCF files. 

Grossly, I would like to know the most stable structure. 

 

My approach is 

To generate case.ene and case.latparam by parabolicfit_lapw 

Use eosfit6 

But how do we plot the energy vs lattice parameters. 

 

Any suggestions please 

Suddhasattwa 

 

 

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