[Pw_forum] Orthogonalization of wave function in LDA+U calculations

[Cococcioni Matteo]

Dear Akmal,

the orthogonalization of the atomic wave functions is controlled from input through the parameter U_projection_type. put it equal to “ortho-atomic” if you want them orthogonalized.

Best,

Matteo


On Nov 7, 2017, at 5:11 AM, Akmal Khan <khanakmal982 at gmail.com<mailto:khanakmal982 at gmail.com>> wrote:

Dear QE users and experts,
                What will be the effect on different results if the wave functions are not orthogonalized and how we can achieve orthogonalization in  LDA+U calculation.


Thank you,
A.Khan
M.phil Research Student

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************************************************
Matteo Cococcioni
Theory and Simulation of Materials
École Polytechnique Fédérale de Lausanne






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