Dear all
I have problem in optimization, i want to optimize the the lattice constant..
but i have contrast in the reults. I did the optimization for two cubic
compounds, in which for one compound the lattice constant increased from the
experimental values. While for the other compound the lattice constant were
decreased.
so please help me that which one is wrong. Either the optimized lattice
constant increased or decreased.
with regards
kalsoom
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