The term [Vnl,x] is computed in routine LR_Response/commutator_Hx_psi.f90. The nonlocal terms of the pseudo-potentials are contained in the PP_BETA fields of the pseudopotential file
Paolo On Mon, Jun 10, 2019 at 3:46 AM pabel <[email protected]> wrote: > Dear Quantum Espresso's team. > > I am trying to obtain the oscillator strenght matrix element <n,k| > exp(i(q+K)·r) |l,k+q> when q->0 using ultrasoft pseudopotentials, but I can > not obtain the term [Vnl,r] because I do not know how to extract this > information from the calculations . The question is: ¿Where can I find the > information about the non-local part of the pseudopotential from > calculations using Quantum Espresso? or ¿Can I obtain this information > directly from the .UPF file? > > Best regards, > > M. Sc. Pábel Machado > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
