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" <[email protected]> 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. _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
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