[QE-developers] nonlinear core correction in phonon codes

[Paolo Giannozzi]

On Thu, Mar 26, 2020 at 4:36 PM H. Lee <hjunlee at gmail.com> wrote:

> Dear all:
>
> I have one simple and silly question on the nonlinear core correction in
> phonon codes.
>

your question is simple but not silly at all. Some years ago I tried to
figure out where the missing core correction term was added. I didn't
manage succeed.

Paolo


> The subroutine of dvqpsi_us takes care of the contribution of the local
> part of pseudopotential to dvscf.
>
> However, in most parts except for zstar_eu.f90, when calling dvqpsi_us the
> contribution due to the nonlinear core correction is not included; the
> third argument of dvqpsi_us controls the inclusion of this correction.
>
> elphon.f90:           CALL *dvqpsi_us* (ik, u (1, mode), .FALSE., becp1,
> alphap)
>
> ep_matrix_element_wannier.f90:           CALL *dvqpsi_us* (ik, u (1,
> mode), .FALSE., becp1, alphap)
>
> raman_mat.f90:        call *dvqpsi_us* (ik, uact (1, imod),.false.,
> becp1, alphap)
>
> raman_mat.f90:           call *dvqpsi_us* (ik, uact (1, imod),.false.,
> becp1, alphap )
>
> solve_linter.f90:                    call *dvqpsi_us* (ik, u (1,
> mode),.false., becp1, alphap )
>
> solve_linter.f90:                    call *dvqpsi_us* (ik, u (1,
> mode),.false., becpt, alphapt)
>
> zstar_eu.f90:           call *dvqpsi_us* (ik, u (1, mode), .not.okvan,
> becp1, alphap)
>
> Is there a specific reason to not include this correction?
> Or is this correction added in other parts of the code?
>
> Sincerely,
>
> Hyungjun Lee
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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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