[QE-developers] nonlinear core correction in phonon codes

H. Lee hjunlee at gmail.com
Thu Mar 26 16:35:17 CET 2020


Dear all:

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

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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