[QE-developers] nonlinear core correction in phonon codes

[Paolo Giannozzi]

Sorry for the sloppy last sentence: "I didn't succeed".

On Fri, Mar 27, 2020 at 9:42 AM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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
>> _______________________________________________
>> developers mailing list
>> developers at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/developers
>>
>
>
> --
> 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
>
>

-- 
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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