[Pw_forum] Orthogonalization of wave function and implementation of Forces

[Lorenzo Paulatto]

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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