[Wien] [Wien2k Users] Input for Option 6: Orthorhombic Case: Structure Optimization

[Ghosh SUDDHASATTWA]

Dear Wien2k Users, 

The UG explains beautifully the structure optimization of TiC which is
carried out by option 1 of structure optimization. 

The input is the change in volume with constant ratio A:B:C 

We input is as 

-10 

-5 

0 

5

10 

In the w2web. 

 

Now if we choose an orthorhombic lattice (Option 6:3 D Case) 

And we enter 

-10

-5

0 

5 

10 

Does it mean that we are varying A ,B and C (which are different, of course)
by these percentages. That means A, B and C are changed equally even though
their values are different. 

Am I right Sir? 

 

Suddhasattwa 

 

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