[Pw_forum] Number of atoms in LaFeO3 unit cell

[Chan-Woo Lee]

Dear Isaac,

Due to symmetry constaints, orthorhombic (Pnma) LaFeO3 cell requires
"minimum" 20 atoms. I think what they used in their paper is cubic
perovskite cell. FYI, I attached link of my previous work on LaFeO3:

http://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.115418


Sincerely,
Chan-Woo


++++++++++++++++
*Chan-Woo Lee *, Ph.D.
Senior Researcher
Energy Storage Laboratory
Korea Institute of Energy Research (KIER)
152 Gajeong-Ro, Yuseong-Gu, Daejeon 305-343 Republic of Korea
Phone: +82-42-860-3766 (Office)
Email: cwandtj at gmail.com / cwandtj at kier.re.kr



++++++++++++++++
*Chan-Woo Lee *, Ph.D.
Senior Researcher
Energy Storage Laboratory
Korea Institute of Energy Research (KIER)
152 Gajeong-Ro, Yuseong-Gu, Daejeon 305-343 Republic of Korea
Phone: +82-42-860-3766 (Office)
Email: cwandtj at gmail.com / cwandtj at kier.re.kr

 <cwandtj at gmail.com>

2014-12-13 2:20 GMT+09:00 Boateng Isaac Wiafe <boatengisaacwiafe at yahoo.com>:
>
> Dear QE Users,
>
> I am running calculations using LaFeO3 which contains 20 atoms (4 La, 4 Fe
> and 12 O atoms respectively) in the unit cell.
>
> I, however see from published works like that from Chemistry of Materials,
> 2013 by Ritzmann et al. having started with 5 atoms in the unit cell though
> they used the VASP code for their computations.
>
> I would like to know if it is okay to continue using the 20 atom unit cell
> which is computationally expensive or I should resort to the 5 atom unit
> cell. If the 5 atom unit cell, can anyone please direct me to where I can
> get this CIF file?
>
> Thanks
>
>
> Regards
> *Isaac*
>
>
> ..
> Isaac Wiafe Boateng |Graduate Student
> Department of Chemistry, Theoretical and Computational Chem. Lab
> KNUST, Kumasi - Ghana
> +233 (0) 275 632712
> Alt. e-mail: boatengisaacwiafe at gmail.com
>
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