[Wien] Optimized lattice parameters after Structure Optimization.

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

First pardon me for asking a very trivial question. I have a very small
doubt on the case.struct file and the subsequent structure optimization. 

When we are using StructGen, we enter the lattice parameters for the unit
cell which subsequently gets converted for the primitive cell in the
case.struct file

 

Am I right?

 

Now when we choose a certain option in c/a optimization (Option 2 or
Option3) and give the percentage changes, say -5 %, -4.5 %.........5% 

It generates the structure files

In the w2web window, it also shows the a,b and c values after each
generation of the structure file.

 

Now when we actually do the structure optimization (c/a), it gives a minimum
at say 2%, I go to see the case_coa__2.struct file, it gives the parameters
for the primitive cell and not for the unit cell 

Am I right ?

Now if I want the unit cell parameters for the 2% change c/a, how to get
these values. 

Please suggest 

 

Suddhasattwa 

 

 

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