[QE-users] Information about non-local part of pseudopotentials

[Paolo Giannozzi]

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 <p.j.001 at hotmail.com> 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
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-- 
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
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