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
RegardsIsaac .. Isaac Wiafe Boateng |Graduate Student Department of Chemistry, Theoretical and Computational Chem. Lab KNUST, Kumasi - Ghana +233 (0) 275 632712 Alt. e-mail: [email protected]
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