[Pw_forum] LaFeO3 configuration in the &SYSTEM namelist

[Boateng Isaac Wiafe]

Dear All,
Please is there a way of writing out a configuration for LaFeO3 system without having to specify the CELL_PARAMETERS but rather celldm( ) in the &SYSTEM namelist from the CIF file? The system is orthorhombic.

Again, the CIF file doesn't mention the nature of orthorhombicity of the system which informs how the celldm( ) would be specified. From the PWscf input file description, it could be Orthorhombic P, Orthorhombic base-centered, Orthorhombic face-centered or Orthorhombic body-centered with different ibrav ranging from 8 to 11. Is there a way of finding out this information?
Lastly, perhaps my CIF file might contain insufficient information. Can anyone please direct me to where I can obtain a new CIF for a cubic or orthorhombic LaFeO3 system?

ThanksIsaac

 ..
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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