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

[Kazume NISHIDATE]

Dear Hammad

Apparently, your CIF file is crippled.

> Neverthless, I ran scf calculations successfully but for me this is
> not

Any program returns wrong answer if you input wrong data.


> 2024/02/13 7:45、Husak Michal via users <users at lists.quantum-espresso.org>のメール:
> 
> 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.
> 
> 
> 




西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishidate at gmail.com, nisidate at iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/