[Wien] optimisation of a alloyed structure

[fatima DFT]

Thank you Sir for motivation.
Problem solved for now.
optimization is going on well.

Sincerely

On Sat, Jun 3, 2017 at 7:06 AM, Laurence Marks <L-marks at northwestern.edu>
wrote:

> Do the lattice changes by hand -- after all you are a scientist and can
> work out simple problems like this.
>
> On Jun 2, 2017 9:33 PM, "fatima DFT" <fatimadft5 at gmail.com> wrote:
>
> 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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