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

[Akmal Khan]

Thank you sir but i needed little clarification.
 Do we have to use this parameter during relaxation?. Because if we do then
forces and stress are not implemented with this parameter.I actually used
pmw.x after relaxation and used U_projection_type as 'file' in scf
calculation.Is that okay.?

Thank you,
A.khan

On Tue, Nov 7, 2017 at 3:23 PM, Cococcioni Matteo <matteo.cococcioni at epfl.ch
> wrote:

>
> 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> 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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