<div dir="ltr">Dear Dr. Hyungjun Lee and All,<div><br></div><div>
I
also had the same question while working on the interpolation of phonon potential. And I think I found an answer, at least partially.</div><div><br></div><div>The contribution of the nonlinear core correction is added to the variable dvscf in the following part of solve_linter.f90:</div> if (imode0+ipert > 0) then<br> call addcore (imode0+ipert, drhoc)<br> else<br> drhoc(:) = (0.0_DP,0.0_DP)<br> endif<br> ! <br> ! Compute the response HXC potential<br><div> call dv_of_drho (dvscfout(1,1,ipert), .true., drhoc)</div><div><br></div><div>So, in most parts of ph.x, multiplication of psi with dvscf gives the induced part <i>plus </i>the NLCC contribution, while dvqpsi_us gives the bare part <i>except </i>NLCC.</div><div>In contrast, in zstar_eu, only the bare potential perturbation for atomic displacement is needed. Hence, the
NLCC
contribution is added by dvqpsi_us.</div><div><br></div><div>I hope this answers your question.<br><br></div><div><span style="color:rgb(51,51,51);font-family:-apple-system,BlinkMacSystemFont,"Helvetica Neue",Arial,"Apple SD Gothic Neo",NanumGothic,Dotum,"\00b098\00b214\00bc14\00b978\00ace0\00b515 \00c61b\00d55c\00ae00","NanumBarunGothic YetHangul",새굴림,sans-serif;font-size:14px">Though</span>, I would still like to know why the ph.x code was designed this way.</div><div><br></div><div>Regards,</div><div>Jae-Mo Lihm</div><div>Seoul National University</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">2020년 3월 28일 (토) 오전 12:50, H. Lee <<a href="mailto:hjunlee@gmail.com" target="_blank">hjunlee@gmail.com</a>>님이 작성:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Prof. Paolo Giannozzi:<div><br></div><div>Thank you for your reply.</div><div><br></div><div>Sincerely,</div><div><br></div><div>Hyungjun Lee</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Mar 27, 2020 at 3:44 AM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Sorry for the sloppy last sentence: "I didn't succeed".<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Mar 27, 2020 at 9:42 AM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr">On Thu, Mar 26, 2020 at 4:36 PM H. Lee <<a href="mailto:hjunlee@gmail.com" target="_blank">hjunlee@gmail.com</a>> wrote:<br></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear all:<div><br></div><div>I have one simple and silly question on the nonlinear core correction in phonon codes.</div></div></blockquote><div><br></div><div>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.</div><div><br></div><div>Paolo<br></div><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div><br></div><div>The subroutine of dvqpsi_us takes care of the contribution of the local part of pseudopotential to dvscf.</div><div><br></div><div>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.</div><div><br></div><div>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(213,59,211)">elphon.f90</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(51,187,200)">:</span><span style="font-variant-ligatures:no-common-ligatures"> <span> </span>CALL </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(195,55,32)"><b>dvqpsi_us</b></span><span style="font-variant-ligatures:no-common-ligatures"> (ik, u (1, mode), .FALSE., becp1, alphap)</span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(213,59,211)">ep_matrix_element_wannier.f90</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(51,187,200)">:</span><span style="font-variant-ligatures:no-common-ligatures"> <span> </span>CALL </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(195,55,32)"><b>dvqpsi_us</b></span><span style="font-variant-ligatures:no-common-ligatures"> (ik, u (1, mode), .FALSE., becp1, alphap)</span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(213,59,211)">raman_mat.f90</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(51,187,200)">:</span><span style="font-variant-ligatures:no-common-ligatures"><span> </span>call </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(195,55,32)"><b>dvqpsi_us</b></span><span style="font-variant-ligatures:no-common-ligatures"> (ik, uact (1, imod),.false., becp1, alphap)</span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(213,59,211)">raman_mat.f90</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(51,187,200)">:</span><span style="font-variant-ligatures:no-common-ligatures"> <span> </span>call </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(195,55,32)"><b>dvqpsi_us</b></span><span style="font-variant-ligatures:no-common-ligatures"> (ik, uact (1, imod),.false., becp1, alphap )</span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(213,59,211)">solve_linter.f90</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(51,187,200)">:</span><span style="font-variant-ligatures:no-common-ligatures"><span> </span>call </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(195,55,32)"><b>dvqpsi_us</b></span><span style="font-variant-ligatures:no-common-ligatures"> (ik, u (1, mode),.false., becp1, alphap )</span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(213,59,211)">solve_linter.f90</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(51,187,200)">:</span><span style="font-variant-ligatures:no-common-ligatures"><span> </span>call </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(195,55,32)"><b>dvqpsi_us</b></span><span style="font-variant-ligatures:no-common-ligatures"> (ik, u (1, mode),.false., becpt, alphapt)</span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(213,59,211)">zstar_eu.f90</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(51,187,200)">:</span><span style="font-variant-ligatures:no-common-ligatures"> <span> </span>call </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(195,55,32)"><b>dvqpsi_us</b></span><span style="font-variant-ligatures:no-common-ligatures"> (ik, u (1, mode), .not.okvan, becp1, alphap)</span></p></div><div><br></div><div>Is there a specific reason to not include this correction?</div><div>Or is this correction added in other parts of the code?</div><div><br></div><div>Sincerely,</div><div><br></div><div>Hyungjun Lee</div></div>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
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