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