[Pw_forum] Number of atoms in LaFeO3 unit cell
Boateng Isaac Wiafe
boatengisaacwiafe at yahoo.com
Fri Dec 12 18:20:38 CET 2014
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?
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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