<html><head><meta http-equiv="Content-Type" content="text/html; charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Lucian,<div class=""><br class=""></div><div class="">I made those examples in PW/examples/ESM_example directory. Here, I am going to explain the purpose of each examples.</div><div class=""><br class=""></div><div class="">1) ESM</div><div class="">One can understand the overall usage of the effective screening medium (ESM) method. More precisely, when you plot the esm1 file, you can see the difference of the calculated electrostatic potentials depending on the boundary conditions, i.e., pbc, bc1, bc2, and bc3. By changing the parameter "tot_charge", you can see how the Fermi energy changes in a Constant-N calculation: Constant-N means that we fix the total number of electron (N) during the SCF calculation. If you want to understand more detail about the method and configuration of the slab model, please read the original paper:</div><div class="">Physical Review B 73, 115407 (2006)</div><div class=""><br class=""></div><div class="">2) FCP & 3) GCSCF</div><div class="">Unlike the Constant-N calculation, the second (FCP) and the third (GCSCF) examples, we can conduct an electronic structure calculation with fixed chemical potential for electron (constant-mu). FCP stands for fictitious charge particle and the original paper is the following:</div><div class=""><div style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" class="">Physical Review Letters 109, 266101 (2012).</div></div><div class="">GCSCF is the abbreviation for the grand canonical SCF and the original paper is below:</div><div class="">J. Chem. Phys. 146, 114104 (2017).</div><div class=""><br class=""></div><div class="">You can find the difference between FCP and GCSCF calculations in the following paper:</div><div class="">Physical Review Materials 5, 065001 (2021).</div><div class="">As stated in the paper, FCP and GCSCF have their advantages in the constant-mu calculations. Thus we have implemented both methods for users convenience. </div><div class=""><br class=""></div><div class="">Best regards,</div><div class="">Minoru</div><div class=""><br class=""></div><div 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 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 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="">--------------------------------------------------------------------------------------------------------<br class="">Minoru Otani, Ph.D., Professor<br class="">Center for Computational Sciences and Faculty of Pure and Applied Sciences, <br class="">University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan<br class="">TEL: +81-29-853-4273<br class="">FAX: +81-29-853-6406<br class=""><a href="mailto:otani@ccs.tsukuba.ac.jp" class="">E-mail: otani@ccs.tsukuba.ac.jp</a></div><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="">Web: <a href="https://www2.ccs.tsukuba.ac.jp/public/otani/" class="">https://www2.ccs.tsukuba.ac.jp/public/otani/</a><br class="">--------------------------------------------------------------------------------------------------------<br class=""><br class=""></div></div></div></div></div></div></div></div></div></div></div></div>
</div>
<br class=""><div><blockquote type="cite" class=""><div class="">On Apr 11, 2022, at 15:48, Lucian D. Filip <<a href="mailto:lucian.filip@infim.ro" class="">lucian.filip@infim.ro</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class="">Hello all,<br class=""><br class="">Is there a tutorial out there that explains in detail how to use the FCP method? I have read the one in the PW/examples on github but I can't figure out what it is trying to accomplish.<br class=""><br class="">It is split into three types of calculations: 1) ESM calculation; 2) FCP calculation; 3) GCSCP calculation. Why is that? Are they related? Is this the order one is supposed to use to obtain a what exactly?<br class=""><br class="">Can someone explain the purpose of each steps taken in this example?<br class=""><br class=""><br class="">Thank you!<br class=""><br class=""><br class="">Lucian<br class=""><br class="">-- <br class="">Dr. Lucian Dragos Filip<br class="">National Institute of Materials Physics<br class="">Atomistilor str. 405A<br class="">PO Box MG. 7<br class="">Magurele, 077125<br class="">Bucharest, Romania<br class=""><a href="mailto:lucian.filip@infim.ro" class="">E-mail: lucian.filip@infim.ro</a><br class="">Website: http://lucianfilip.wordpress.com<br class=""><br class="">_______________________________________________<br class="">The Quantum ESPRESSO community stands by the Ukrainian<br class="">people and expresses its concerns about the devastating<br class="">effects that the Russian military offensive has on their<br class="">country and on the free and peaceful scientific, cultural,<br class="">and economic cooperation amongst peoples<br class="">_______________________________________________<br class="">Quantum ESPRESSO is supported by MaX (www.max-centre.eu)<br class="">users mailing list users@lists.quantum-espresso.org<br class="">https://lists.quantum-espresso.org/mailman/listinfo/users</div></div></blockquote></div><br class=""></div></div></body></html>