Suppose in our orginal structure we did substitutional doping. But after substitutional doping the atomic positions slightly changed . While trying to do CDD analysis in vesta it is showing warning that lattice parameters have changed. So for doing CDD should we do only single point scf calculation without optimizing atomic positions. But if we dont do ionic relaxation then the forces between the atoms is not zero and it is not true structure. So what shall we do in this case.
Thank you in Advance
It sounds like your issue is not that atomic positions have changed, but that you did a variable-cell relaxation. Just do a fixed cell optimization, and then the CDD will work fine.
Robert Stanton : After optimizing only ionic optimization for the doped structure, the position of atoms changed. So should we substract the CHARCAR file of that doped system with undoped one? Since the position of atoms changed will we get the correct Charge density difference? Or we do only the SCF calculation of doped system for fixed atomic position.
Yes, it is possible to calculate the charge density difference between a doped structure and an original structure where the atomic positions have changed. This can be done using density functional theory (DFT) calculations, which allow for the calculation of the electronic structure and charge density of a material. The charge density difference can be calculated by subtracting the charge density of the original structure from that of the doped structure. This can provide insight into how the doping process affects the electronic structure and charge distribution of the material.
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