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

[Husak Michal]

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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