[Pw_forum] Structuring CELL_PARAMETER

[Isaiah Moses]

Hello Omamuyovwi,
You can just do a vc-relax for your structure then you will obtain
appropriate cell_parameters.

I observe your mail always goes to my spam folder, I wouldn't know if
others also receive them in spam folder.
I'll advice you sign up with a different email, may be gmail, to ensure
your mails aren't marked as spam.

Regards,
Isaiah

On Fri, Sep 29, 2017 at 8:28 AM, Omamuyovwi Akemu <omamuyovwiakemu at yahoo.com
> wrote:

> Dear QE users,
>
> I apologize if the question seem trivial. I have searched the pw-forum
> archive for a solution but did not get any.
>
> I want to set up the input of a BCC material using ibrav= 0
> When I set ibrav=3, the structure looks okay from xcrysden
> &SYSTEM
>   ibrav       = 3,
>   celldm(1)   = 6.475745143,
>   nat         = 1,
>   ntyp        = 1,
>
>
> But with ibav=0 and the CELL_PARAMETER card included, the structure looks
> different (not BCC).
> &SYSTEM
>   ibrav       = 0,
>   celldm(1)   = 6.475745143,
>   nat         = 1,
>   ntyp        = 1,
> .....
> CELL_PARAMETERS
>   0.500000   0.500000   0.500000
>  -0.500000   0.500000   0.500000
>  -0.500000  -0.500000   0.500000
>
>
> However, I noticed that with ibrav=0 and
> CELL_PARAMETERS
> 1.0   0.0   0.0
> 0.0   1.0   0.0
> 0.0   0.0   1.0
> using the vectors of a simple cubic material and ntyp =2 at  atomic
> postions 0,0,0 and 1/2,1/2,1/2, the structure is seen as BCC from xcrysden.
>
> I desire to use ibrav=0 and the lattice vectors of a BCC crystal.
> I will sincerely appreciate any comment that can help me proceed with my
> calculation.
>
> Thank you.
>
> Jolayemi Omamuyovwi RIta
> Research Student
> University of Benin
> Nigeria.
>
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>



-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria
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