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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