[Pw_forum] Orthogonalization of wave function and implementation of Forces

[Akmal Khan]

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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