[QE-users] [SPAM] "non-stoichiometric unit cell"

[Microsoft.com team]

Dear Husak
 
For me when visualising the unit cell, it seems strange, for instance, some atoms are not in corners.
 

 

 

 

 
 
 
 
>  
> On 13 Feb 2024 at 00:45, Husak Michal via users  <users at lists.quantum-espresso.org>  wrote:
>  
>  
>  Dear Hammad
>
> Are you sure some of the atoms are not placed in position with
> reduced crystallographic multiplicity ? So they do not count as 1 atom ...
>
> Michal Husak
> UCT Prague ...
> ________________________________
> From: users  <users-bounces at lists.quantum-espresso.org>  on behalf of Tarek Hammad  <Hammad_Tarek at hotmail.com>
> Sent: Monday, February 12, 2024 11:03:45 PM
> To: Quantum ESPRESSO users Forum
> Subject: [SPAM] [QE-users] "non-stoichiometric unit cell"
>
> Dear users and QE team
>
> I have tried to perform DFT calculations on Zn3P2 compound,namely, the
> "orthorhombic" high pressure phase with space_group #59 pmmn.
>
> To do that, I introduced the lattice parameters and atomic positions and
> other information taken from literature data to Bilbao structure
> converter utility.
>
> This return back CIF file which I used it. However, I found that the
> obtained unit cell contains 24 atoms, 16 for Zn and 8 for P atoms!! But
> this violate the ratios of Zn to P atoms according to the formula Zn3 P2
> !!!.
>
> Neverthless, I ran scf calculations successfully but for me this is not
> everything. So, would you help me please?
>
> Thanks a lot in advance.
>
> Kind regards
>
> Dr. Tarek Hammad.
>
>
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> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
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