[Pw_forum] Orthogonalization of wave function and implementation of Forces

[Akmal Khan]

Thank You..
Is it necessary to use this parameter during relaxation..What if this is
used later in scf calculation when forces and stress are already implented
during relaxation..?



On Mon, Nov 13, 2017 at 2:03 PM, Lorenzo Paulatto <paulatz at gmail.com> wrote:

> Dear Akmal, you have three alternatives :
>
> 1. Implement them yourself
> 2. Offer a sufficient incentive for someone else to implement them for you
> 3. Pay a student or postdoc to implement them for you (result may vary)
>
> Kind regards
>
> --
> Lorenzo Paulatto
> Written on a virtual keyboard with real fingers
>
>
> On 13 Nov 2017 9:56 a.m., "Akmal Khan" <khanakmal982 at gmail.com> wrote:
>
> Dear QE users and experts,
>                 the orthogonalization of the atomic wave functions is
> controlled from input through the parameter U_projection_type equal to
> “ortho-atomic”. But then forces and stress are not implemented during
> relaxation in LDA+U calculation.How can we orthogonalize wave function and
> implement forces and stress at the same time.?
>
>
>
> Thank You,
> A.Khan
> M.phil Research Student
> Hazara University Pakistan.
>
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