Dear wien2k users,
I have simulated properties of one titanate based
oxide materials with GGA+U. The structure contains 56 inequivalent atoms.
The simulated properties are well confronted with experimental properties.
However, while the optimized structure obtained with
I have said this many times; reducing the mixing parameter (correctly
called the greed https://en.wikipedia.org/wiki/Greedy_algorithm) is not a
clever thing to do. While the general written and unwritten literature says
that this is an appropriate thing to do, it is WRONG and a complete
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