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

[susanta mohanta]

this means change in volume at constant ratio i.e. A:B:C remains constant
though the volume either compressed or expanded by given percentage.


2010/2/27 Ghosh SUDDHASATTWA <ssghosh at igcar.gov.in>

>  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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