<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="">Hello,<div class=""><br class=""></div><div class="">You can use the ph.x code to compute the Chi2 (keyword “ elop “). AFAIK, this works only with LDA and NC pseudos.</div><div class=""><br class=""></div><div class="">If you want to use any other functional/pseudo formalism, you could exploit the finite electric field technique. You can have a look at <a href="https://aiida-vibroscopy.readthedocs.io/en/latest/" class="">this package</a> I developed in case you want something more automated.</div><div class=""><br class=""></div><div class="">Finally, this will only give you the static tensor. In case you want some frequency dependence, you shall check out the YAMBO code.</div><div class=""><br class=""></div><div class="">HTH,</div><div class="">Lorenzo</div><div class=""><br class=""><div class="">
<meta charset="UTF-8" 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 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 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><div class="">********************************</div><div class="">Lorenzo Bastonero</div><div class=""><br class=""></div><div class="">PhD Student</div><div class="">U Bremen Excellence Chair,<br class="">Bremen Center for Computational Materials Science,<br class="">and MAPEX Center for Materials and Processes</div><div class=""><br class=""></div><div class="">University of Bremen</div><div class="">Faculty of Production Engineering</div><div class="">TAB-Building, Room 3.32</div><div class="">Am Fallturm 1</div><div class="">28359 Bremen, DE</div><br class="Apple-interchange-newline"><a href="http://www.hmi.uni-bremen.de/" class="">http://www.hmi.uni-bremen.de/</a></div></div></div></div></div></div>
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<div><br class=""><blockquote type="cite" class=""><div class="">Il giorno 4 set 2023, alle ore 08:52, フォンスポール Ｊ <<a href="mailto:paulfons@keio.jp" class="">paulfons@keio.jp</a>> ha scritto:</div><br class="Apple-interchange-newline"><div class=""><meta http-equiv="content-type" content="text/html; charset=utf-8" class=""><div style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">I was recently asked by a colleague to calculate the non-linear susceptibility for a defect in diamond. I have taught practicals in Quantum Espresso for students, but I am primarily a Vasp user and my interactions have been with the pw.x code. I was curious if there is any code in the QE suite that can calculate χ2. I should note that I am currently trying to use abinit to calculate the non-linear susceptibility, but I have encountered some bugs in the code (I guess it is not a popular quantity to calculate!). I there any suggestions of other code that can calculate χ2 ? Thanks for your help!<div class=""><br class=""></div><div class=""><br class=""></div><div class=""><div class=""><div class="">
<meta charset="UTF-8" class=""><div class="">Paul Fons<br class=""><a href="mailto:paulfons@keio.jp" class="">paulfons@keio.jp</a><br class="">Tel. 045 566 1534<br class=""><br class="">Keio University, Faculty of Science and Technology, Department of Electronics and Information Engineering<br class=""><br class="">〒223-8522 3-14-1 Hiyoshi, Kohoku-ku, Yokohama, Kanagawa 223-8522, Japan<br class="">Keio University Faculty of Science and Technology Yagami Campus.<br class=""><br class="">〒223-8522 横浜市港北区日吉3-14-1 慶應義塾大学理工学部電気情報工学科<br class=""><br class=""><br class=""><br class=""></div>
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