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: [email protected]
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