<div dir="ltr">Dear Prof. Cococcioni,<br><br>I use the QE 5.1 and <span id="result_box" class="" lang="en"><span class="">It seems that</span> the Hubbard <span class="">forces are calculated</span> <span class="">well</span></span>. But <span id="result_box" class="" lang="en"><span class="">I'm a little</span> <span class="">puzzled</span> <span class="">by the next situation.<br>

</span></span><div class="gmail_extra">An <span id="result_box" class="" lang="en"><span class="">analytical expression for the</span> <span class="">Hubbard</span> <span class="">force</span>s <span class="">can be written as</span><span class="">:</span></span><br>

<br><div style="margin-left:40px">F^{U}_{\alpha i} = - \frac{U}{2} \sum_{Imm'} (\delta_{mm'} -2n^{I}_{m'm}) \frac{\partial n^{I}_{mm'}}{\partial \tau_{\alpha i}}.<br><br></div></div><div class="gmail_extra">

</div><div class="gmail_extra">Here alpha is a number of displacement atom in i-direction and U is a Hubbard correction.<br></div><div class="gmail_extra">But I have not found <span id="result_box" class="" lang="en"><span class="">the</span> <span class="">procedure</span> <span class="">of multiplication by the Hubbard U correction </span></span><span id="result_box" class="" lang="en"><span class="">in the subroutines where Hubbard forces are calculated. </span></span><span id="result_box" class="" lang="en"><span class="">Below </span><span class="">the appropriate</span> <span class="">lines </span><span class="">of the corresponding subroutines</span></span> are listed:<br>

<br></div><div style="margin-left:40px" class="gmail_extra">SUBROUTINE forces()<br>  ...<br></div><div style="margin-left:40px" class="gmail_extra">  CALL force_hub(forceh)<br></div><div style="margin-left:40px" class="gmail_extra">

  ...<br></div><div style="margin-left:40px" class="gmail_extra">  force(ipol,na) = force(ipol,na) + forcenl(ipol,na) + forceion(ipol,na) + forcelc(ipol,na) + forcecc(ipol,na) + forcescc(ipol,na) + forceh(ipol,na)<br></div>

<div style="margin-left:40px" class="gmail_extra">  ...<br> </div><div class="gmail_extra"><div style="margin-left:40px">END SUBROUTINE forces<br><br><br>SUBROUTINE force_hub(forceh)<br>  ...<br>  forceh(ipol,alpha) = forceh(ipol,alpha) - v%ns(m2,m1,is,na) * dns(m1,m2,is,na)<br>

  ...<br>END SUBROUTINE  force_hub</div><br>-- <br><p><b><i><span style="border-collapse:collapse;color:rgb(51,51,51);font-family:arial,sans-serif;font-size:13px;font-style:normal;font-weight:normal"></span></i></b></p><span><font color="#888888"><div>

<i><span style="border-collapse:collapse;color:rgb(51,51,51);font-family:arial,sans-serif;font-size:13px"><i>Best regards,</i></span></i><br></div><div><i><span style="border-collapse:collapse"><i style="color:rgb(51,51,51);font-family:arial,sans-serif;font-size:13px">Dr. Dmitry Novoselov</i><br>




<br><font color="#333333" face="arial, sans-serif">Institute for Metal Physics,</font></span></i></div><div><i><span style="border-collapse:collapse"><font color="#333333" face="arial, sans-serif">Yekaterinburg, Russia</font></span></i></div>

</font></span></div><div class="gmail_extra"><br></div><div class="gmail_extra"><br><div class="gmail_quote">2014-08-14 19:43 GMT+06:00 Matteo Cococcioni <span dir="ltr"><<a href="mailto:matteo@umn.edu" target="_blank">matteo@umn.edu</a>></span>:<br>

<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><div><br></div>Dear Dmitry,<br><br>it should be working. what version of the code are you using?<br>

<br></div>Matteo<br></div><div class="gmail_extra"><br><br><div class="gmail_quote"><div><div class="h5">On Wed, Aug 13, 2014 at 10:47 AM, Dmitry Novoselov <span dir="ltr"><<a href="mailto:dnovoselov@gmail.com" target="_blank">dnovoselov@gmail.com</a>></span> wrote:<br>


</div></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div class="h5"><div dir="ltr"><div><span lang="en"><span>Dear all,<br><br>It seems that in</span> <span>the part of the</span> <span>code</span> <span>where the</span> <span>Hubbard forces is calculated (forces and force_hub subroutines), the</span><span></span> <span>Hubbard U correction</span><span></span> <span>does</span> <span>not</span> <span>taken into account</span><span>.</span></span> Is it ok?<br clear="all">






</div><br>Thank you!<span><font color="#888888"><br clear="all"><br>-- <br><div dir="ltr"><p><b><i><span style="border-collapse:collapse;color:rgb(51,51,51);font-family:arial,sans-serif;font-size:13px;font-style:normal;font-weight:normal"></span></i></b></p>




<div><i><span style="border-collapse:collapse;color:rgb(51,51,51);font-family:arial,sans-serif;font-size:13px"><i>Best regards,</i></span></i><br></div><div><i><span style="border-collapse:collapse"><i style="color:rgb(51,51,51);font-family:arial,sans-serif;font-size:13px">Dr. Dmitry Novoselov</i><br>




<br><font color="#333333" face="arial, sans-serif">Institute for Metal Physics,</font></span></i></div><div><i><span style="border-collapse:collapse"><font color="#333333" face="arial, sans-serif">Yekaterinburg, Russia</font></span></i></div>




<p></p></div>
</font></span></div>
<br></div></div>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br></div>
<br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br><div dir="ltr"><p><b><i><span style="border-collapse:collapse;color:rgb(51,51,51);font-family:arial,sans-serif;font-size:13px;font-style:normal;font-weight:normal"></span></i></b></p>

<span><font color="#888888"><div><i><span style="border-collapse:collapse;color:rgb(51,51,51);font-family:arial,sans-serif;font-size:13px"><i>Best regards,</i></span></i><br></div><div><i><span style="border-collapse:collapse"><i style="color:rgb(51,51,51);font-family:arial,sans-serif;font-size:13px">Dr. Dmitry Novoselov</i><br>




<br><font color="#333333" face="arial, sans-serif">Institute for Metal Physics,</font></span></i></div><div><i><span style="border-collapse:collapse"><font color="#333333" face="arial, sans-serif">Yekaterinburg, Russia</font></span></i></div>

</font></span><p></p></div>
</div></div>