[Wien] optimisation of a alloyed structure

[fatima DFT]

Dear Sir,

Please suggest me any possible solution.
The alloyed structure is showing 44 space group with a, b=c and
alpa=beta=gamma. which is neither orthorhombic not tetragonal.

On Fri, Jun 2, 2017 at 1:41 PM, fatima DFT <fatimadft5 at gmail.com> wrote:

> Dear Wien2k users,
>
> This in connection to my previous query. I alloyed a structure. After
> alloying the lattice parameter has changes that was as I expected.
> But the change of lattice parameter are from a=b=c to a, b=c.
>
> I see in the optimization method, the x optimise is applicable for a=b, c
> type structure only.
> So colud you please suggest me how to optimize my new structure having a,
> b=c.
>
> The original structure has:
> F                            3 225_Fm-3m
>              RELA
>  15.750412 15.750412 15.750412 90.000000 90.000000 90.000000
>
> while after alloying I get:
> Title
>
> B                           5 44 Imm2
>              RELA
>  15.204093 10.286451 10.286451 90.000000 90.000000 90.000000
>
>
> Warm regards
> Fatima
>
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