<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">thanks for help, just another quick question:<div class="">from a test I’m doing, it seems (but I could be wrong, I’ll make more careful checks in the next days) that eamp and esm_efield</div><div class="">have opposite sign, that is to get the results with eamp>0 I should use esm_efield<0 and viceversa. Does it make sense or I’m getting</div><div class="">unreasonable results for some reason?</div><div class=""><br class=""></div><div class="">Thanks again,</div><div class=""><br class=""></div><div class=""> Giovanni</div><div class=""><br class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 4 Dec 2019, at 16:31, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" class="">p.giannozzi@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class="">I am quite confident that what is written in the documentation is correct, but I have no evidence to support (or disprove) this<br class=""></div><div class=""><br class=""></div><div class="">Paolo<br class=""></div></div><br class=""><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Dec 4, 2019 at 11:48 AM Giovanni Cantele <<a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a>> wrote:<br class=""></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div style="overflow-wrap: break-word;" class="">Dear all,<div class=""><br class=""></div><div class="">I would like just to have confirmation about the units used by QE for electric field within two different approaches:</div><div class=""><br class=""></div><div class="">1) sawtooth potential </div><div class="">from the documentation I see Amplitude of the electric field, in ***Hartree*** a.u.;<div class="">1 a.u. = 51.4220632*10^10 V/m</div><div class=""><br class=""></div><div class="">That means that 1 V / A = 1 / 51.4220632 = 0.019447 => eamp = 0.019447 in this example</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">2) ESM method with esm_bc = ‘bc2’</div><div class="">from the documentation I read "magnitude of the electric field [Ry/a.u.] to be applied</div><div class="">between semi-infinite ESM electrodes.”</div><div class=""><br class=""></div><div class="">That means that 1 V / A = 2 / 51.4220632 = 0.038894</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">So, if I want to test both methods, I should use in the former case a value of eamp, in the latter twice this value.</div><div class="">Is it right?</div><div class=""><br class=""></div><div class="">Thanks for support,</div><div class=""><br class=""></div><div class=""> Giovanni</div><div class=""><br class=""></div><div class="">
<div dir="auto" style="letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none;" class=""><div dir="auto" style="letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none;" class=""><div style="text-align:start;text-indent:0px" class=""><div style="text-align:start;text-indent:0px" class=""><span style="letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px;" class="">-- <br class=""><br class="">Giovanni Cantele, PhD</span></div><div style="text-align:start;text-indent:0px" class=""><span style="letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px;" class=""><br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy</span></div><div style="text-align:start;text-indent:0px" class=""><span style="letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px;" class=""><br class=""><a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank" class="">e-mail: giovanni.cantele@spin.cnr.it</a></span></div><div style="text-align:start;text-indent:0px" class=""><span style="letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px;" class=""> <a href="mailto:gcantele@gmail.com" target="_blank" class="">gcantele@gmail.com</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class="">Web page:<span class=""> </span></span><a href="https://sites.google.com/view/giovanni-cantele" target="_blank" class="">https://sites.google.com/view/giovanni-cantele</a></div></div></div></div>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all" class=""><br class="">-- <br class=""><div dir="ltr" class="gmail_signature"><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class="">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br class="">Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br class="">Phone +39-0432-558216, fax +39-0432-558222<br class=""><br class=""></div></div></div></div></div>
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<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">-- <br class=""><br class="">Giovanni Cantele, PhD</span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy</span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class=""><a href="mailto:giovanni.cantele@spin.cnr.it" class="">e-mail: giovanni.cantele@spin.cnr.it</a></span></div><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""> <a href="mailto:gcantele@gmail.com" class="">gcantele@gmail.com</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class="">Web page:<span class="Apple-converted-space"> </span></span><a href="https://sites.google.com/view/giovanni-cantele" class="">https://sites.google.com/view/giovanni-cantele</a></div></div></div></div>
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