[Wien] Optimization of orthorhombic and monoclinic structure.

[Lyudmila Dobysheva]

18.09.2020 13:07, Ramsewak Kashyap wrote:
> -----------------------Initial structure----------------------------
>    9.672941  9.768561 10.009879 90.000000 99.180000 90.000000
> ATOM  -1: X=0.27640000 Y=0.45980000 Z=0.70740000
> ---After accepting "Use struct-file generated by sgroup?" ----
>   10.009879  9.672941  9.768561 90.000000 90.000000 99.180000
> ATOM   1: X=0.20740000 Y=0.77640000 Z=0.95980000
> ----Here the lattice parameters are changed in cyclic order but atomic 
> positions are not.

I see that both the parameters and positions are changed in the same 
way, and positions are shifted by 0.5,0.5,0.5

Best wishes
-- 
Lyudmila Dobysheva
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