Dear all. I have optimised the cubic structure by calculating the total energy with varying the lattice parameter size (%). In the optimised file, data has been plotted between the total energy and volume of cell. i found that the optimized lattice parameter is 8.19 angstrom and corresponding volume of cell is 928.34 (a.u3). now if i change the lattice parameter from angstrom to atomic unit and calculate the volume then i found 3702 (a.u3) approx. so i could not find how the conversion taken place. So can any one suggest what types of conversion are happened in the background.
-- Thanks & Regards Rajneesh Chaurasiya Research Scholar IIT Jodhpur, India Mob. No. +91-9584499697 +91-7610950803
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