[QE-developers] nonlinear core correction in phonon codes

[H. Lee]

Dear Prof. Paolo Giannozzi:

Thank you for your reply.

Sincerely,

Hyungjun Lee

On Fri, Mar 27, 2020 at 3:44 AM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

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