<div dir="ltr"><div dir="ltr">On Thu, Mar 26, 2020 at 4:36 PM H. Lee <<a href="mailto:hjunlee@gmail.com">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>
_______________________________________________<br>
developers mailing list<br>
<a href="mailto:developers@lists.quantum-espresso.org" target="_blank">developers@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/developers" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/developers</a><br>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><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>