Dear all, I'm a new user of wien2k/Q.E. Recently I am trying to analyze the difference charge density plots (crystal density minus the superposed atomic densities) for Gd5Ge4 compound. I got 2D plot via xcrysden utility. But i am troubling to analyze the plots. By using color thermo- meter what can we conformed?. i.e if the value is negative/positive or even zero means what? I want to know the flow from where to where? Is it from lower electronegativity element to higher electronegativity element? How can we conform the type of bonding between them (ionic, covalent and metallic bonding) from these plots? Any help will be appreciated! Thank you in advance. Romeda Bhavnagar University Bhavnagar 364002 Gujarat, India
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