[Pw_forum] U

[Nicola Marzari]

Giuseppe Mattioli wrote:
> I suggest you to reoptimize the lattice parameters. You could find quite 
> different results with respect to the LDA or GGA results.


Also, as a matter of caution - do use a single U value in your
equation of state - ideally what you'd get from Cococcioni procedure
close to the minimum of the DFT+U equation of state.

			nicola

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Prof Nicola Marzari   Department of Materials Science and Engineering
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