[Wien] Optimization of Monoclinic Case

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

In the command line I write x optimize 

Then I put option 7 (for 4-D case monoclinic)

It asks 

No of structure changes 

I put 15 

Then it asks 

Please enter a percentage change in a 

I put 2 

It generates 15 structures 

 

I have two queries here 

 

1.	The value is a 2% change in the lattice parameter "a". Then, what is
the procedure in Wien2k to generate 15 structures. Do we have to enter a
series of percentage changes in the command line just like in the TiC
example of UG (-10, -5, 0, 5, 10) 

Even then, after we complete optimize.job for these 15 structures, do we
have to run parabolfit_lapw for the fitting. 

But, how to get the optimized lattice paraemeters. 

Any suggestions 

 

Suddhasattwa 

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