Can any one help me to calculate the electron density values using Dysnomia of pervoskite metal oxide (Eg: BiFeO3) if iam having output files such as *.cif, *.exp, etc..,
Thanks in advance
Could you clarify what exactly you mean by electron and nuclear density? For the first one, you'd need to run Density Functional Theory. If you mean packing fraction for the latter one, then it is just the volume of the atoms (you will need the atomic radii) divided by the volume of the unit cell.
Dear Mr. Peter Schindler,
while thanking for your response, i came to know that we can calculate the electron density values for a particular directions of a crystal from the output file of GSAS file. This will be done with the help of Dysnomia software (for Density functional theory )and it can stimulated with the help of VESTA ... Please help me in this regard..
Thanks in advance
R. Rajesh, VESTA can display the charge density that you calculated from density functional theory. But I am not sure what output format Dysnomia has. Maybe this helps:
https://www.researchgate.net/post/How_to_plot_differential_charge_density_in_vesta_software
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