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Mar14-12, 04:46 AM
P: 6
I am a freshman in DFT calculation. I don't understand the DFT method clearly,but I want to use DFT to do some calculations.
My question is that how how can I get the potential energy of each atom in a structure using DFT package ,which I have done by using classical MD method in Lammps(the command: compute 1 all pe/atom ,Lammps manual :The per-atom energy is calculated by the various pair, bond, etc potentials defined for the simulation. If no extra keywords are listed, then the potential energy is the sum of pair, bond, angle, dihedral,improper, and kspace energy.).
I want to know how can I do such a calculation.Please give some suggestions.
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