<div dir="ltr">Is anybody / has anybody been working on this? P.<br><div><div class="gmail_quote">---------- Forwarded message ----------<br>From: <b class="gmail_sendername">Cohen, Ronald</b> <span dir="ltr"><<a href="mailto:rcohen@carnegiescience.edu">rcohen@carnegiescience.edu</a>></span><br>Date: Thu, Mar 15, 2018 at 12:03 PM<br>Subject: [QE-users] stress in electric fields<br>To: <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br><br><br><div dir="ltr"><div class="m_-1895071193448989271gmail-adn m_-1895071193448989271gmail-ads" style="border-left:1px solid transparent;padding-bottom:20px;padding-left:8px;color:rgb(34,34,34);font-family:arial,sans-serif;font-size:medium;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><div class="m_-1895071193448989271gmail-gs" style="margin-left:44px"><div id="m_-1895071193448989271gmail-:284" class="m_-1895071193448989271gmail-ii m_-1895071193448989271gmail-gt" style="font-size:12.8px;direction:ltr;margin:5px 15px 0px 0px;padding-bottom:5px"><div id="m_-1895071193448989271gmail-:289" class="m_-1895071193448989271gmail-a3s m_-1895071193448989271gmail-aXjCH m_-1895071193448989271gmail-m16214cdcd04d5e4b" style="overflow:hidden"><div dir="ltr"><table class="m_-1895071193448989271gmail-m_-4374861725050318247gmail-Bs m_-1895071193448989271gmail-m_-4374861725050318247gmail-nH m_-1895071193448989271gmail-m_-4374861725050318247gmail-iY" style="padding:0px;border-collapse:collapse;width:986px;color:rgb(0,0,0);font-family:arial,sans-serif;font-size:medium;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial" cellpadding="0"><tbody><tr><td class="m_-1895071193448989271gmail-m_-4374861725050318247gmail-Bu" style="font-family:arial,sans-serif;margin:0px;vertical-align:top;padding:0px;background:rgb(255,255,255)"><div class="m_-1895071193448989271gmail-m_-4374861725050318247gmail-nH m_-1895071193448989271gmail-m_-4374861725050318247gmail-if" style="margin:0px 8px 0px 0px"><div class="m_-1895071193448989271gmail-m_-4374861725050318247gmail-nH m_-1895071193448989271gmail-m_-4374861725050318247gmail-aHU"><div class="m_-1895071193448989271gmail-m_-4374861725050318247gmail-nH m_-1895071193448989271gmail-m_-4374861725050318247gmail-hx" style="background-color:transparent;color:rgb(34,34,34);min-width:502px;padding:4px 0px"><div class="m_-1895071193448989271gmail-m_-4374861725050318247gmail-nH"><div class="m_-1895071193448989271gmail-m_-4374861725050318247gmail-h7 m_-1895071193448989271gmail-m_-4374861725050318247gmail-ie m_-1895071193448989271gmail-m_-4374861725050318247gmail-nH m_-1895071193448989271gmail-m_-4374861725050318247gmail-oy8Mbf" style="clear:both;padding-bottom:0px;max-width:100000px;outline:none"><div class="m_-1895071193448989271gmail-m_-4374861725050318247gmail-Bk" style="margin-bottom:0px;border-width:0px;border-top-style:solid;border-right-style:initial;border-bottom-style:initial;border-left-style:initial;border-top-color:rgb(239,239,239);border-right-color:initial;border-left-color:initial;border-bottom-color:initial;border-radius:0px;width:978px;float:none"><div class="m_-1895071193448989271gmail-m_-4374861725050318247gmail-G3 m_-1895071193448989271gmail-m_-4374861725050318247gmail-G2" style="padding-top:0px;background-color:transparent;border-width:1px 0px 0px;border-right-style:initial;border-bottom-style:initial;border-left-style:initial;border-right-color:initial;border-bottom-color:rgb(216,216,216);border-left-color:initial;border-top-style:solid;border-top-color:rgb(216,216,216);border-radius:0px;margin-bottom:0px;margin-left:0px;margin-right:0px"><div><div id="m_-1895071193448989271gmail-m_-4374861725050318247gmail-:299"><div class="m_-1895071193448989271gmail-m_-4374861725050318247gmail-adn m_-1895071193448989271gmail-m_-4374861725050318247gmail-ads" style="border-left:1px solid transparent;padding-bottom:20px;padding-left:8px"><div class="m_-1895071193448989271gmail-m_-4374861725050318247gmail-gs" style="margin-left:44px"><div id="m_-1895071193448989271gmail-m_-4374861725050318247gmail-:29c" class="m_-1895071193448989271gmail-m_-4374861725050318247gmail-ii m_-1895071193448989271gmail-m_-4374861725050318247gmail-gt" style="font-size:12.8px;direction:ltr;margin:5px 15px 0px 0px;padding-bottom:5px"><div id="m_-1895071193448989271gmail-m_-4374861725050318247gmail-:29b" class="m_-1895071193448989271gmail-m_-4374861725050318247gmail-a3s m_-1895071193448989271gmail-m_-4374861725050318247gmail-aXjCH m_-1895071193448989271gmail-m_-4374861725050318247gmail-m162149794080d7a2" style="overflow:hidden"><div dir="ltr">I am wondering the status of including stresses (and forces?) in applied electric fields. I find the following code:<div><div> !</div><div>  !   Electric field contribution</div><div>  !</div><div>  sigmael(:,:)=0.d0</div><div>  sigmaion(:,:)=0.d0</div><div>  !the following is for calculating the improper stress tensor</div><div>!  call stress_bp_efield (sigmael )</div><div>!  call stress_ion_efield (sigmaion )</div><div><br></div><div>but the commented out routines do not exist. Also, the berrys_phase forces contribution seems to include only the force on the ion core. Any comments on this would be appreciated, especially the name of the person working on this.</div><div><br></div><div>Sincerely,</div><div><br></div><div>Ron</div><div><br></div><div><div class="m_-1895071193448989271gmail-m_-4374861725050318247gmail-m_-6567157903108846748gmail_signature">---<br>Ronald Cohen<br>Geophysical Laboratory<br>Carnegie Institution<br>5251 Broad Branch Rd., N.W.<br>Washington, D.C. 20015<br><a href="mailto:rcohen@carnegiescience.edu" style="color:rgb(17,85,204)" target="_blank">rcohen@carnegiescience.edu</a><br>office:<span> </span><a href="tel:(202)%20478-8937" value="+12024788937" style="color:rgb(17,85,204)" target="_blank">202-478-8937</a><br>skype: ronaldcohen<br><a href="https://twitter.com/recohen3" style="color:rgb(17,85,204)" target="_blank">https://twitter.com/recohen3</a><br><a href="https://www.linkedin.com/profile/view?id=163327727" style="color:rgb(17,85,204)" target="_blank">https://www.linkedin.com/profi<wbr>le/view?id=163327727</a></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></td><td class="m_-1895071193448989271gmail-m_-4374861725050318247gmail-Bu m_-1895071193448989271gmail-m_-4374861725050318247gmail-yM" style="font-family:arial,sans-serif;margin:0px;vertical-align:top;padding:0px;width:0px;background:rgb(255,255,255)"><div class="m_-1895071193448989271gmail-m_-4374861725050318247gmail-nH" style="width:0px"></div></td></tr></tbody></table><div class="m_-1895071193448989271gmail-yj6qo"></div><div class="m_-1895071193448989271gmail-adL"><div class="m_-1895071193448989271gmail-m_-4374861725050318247gmail_signature"><br></div></div><div class="m_-1895071193448989271gmail-adL"></div></div><div class="m_-1895071193448989271gmail-adL"></div></div></div><div class="m_-1895071193448989271gmail-hi" style="border-bottom-left-radius:1px;border-bottom-right-radius:1px;padding:0px;width:auto;background:rgb(242,242,242);margin:0px"></div></div><div class="m_-1895071193448989271gmail-ajx" style="clear:both"></div></div><div class="m_-1895071193448989271gmail-gA m_-1895071193448989271gmail-gt m_-1895071193448989271gmail-acV" style="font-size:12.8px;padding:0px;width:auto;border-bottom-left-radius:0px;border-bottom-right-radius:0px;border-top:none;margin:0px;background:rgb(255,255,255);color:rgb(34,34,34);font-family:arial,sans-serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial"><div class="m_-1895071193448989271gmail-gB m_-1895071193448989271gmail-xu" style="border-top:0px;padding:0px"><div class="m_-1895071193448989271gmail-ip m_-1895071193448989271gmail-iq" style="clear:both;margin:0px 5px 0px 0px;padding:12px 0px 0px 8px;border-top:1px solid rgb(216,216,216)"><br class="m_-1895071193448989271gmail-Apple-interchange-newline"></div></div></div><div><div class="m_-1895071193448989271gmail_signature" data-smartmail="gmail_signature"><br></div></div>
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