<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="">Dear Alay,<div class=""><br class=""></div><div class="">Thank you very much for your help!</div><div class=""><br class=""></div><div class="">I am able to use your method to select the appropriate plane and the number of points in that plane to be calculated using lapw5.</div><div class="">I just not entirely sure that I correctly understood the rest of the procedure by reading the user’s guide.</div><div class=""><br class=""></div><div class="">Since I need to calculate the electrostatic potential, is following method the correct approach? Is it also correct for spin polarized calculations?</div><div class=""><br class=""></div><div class="">- Create the case.in5 file with the correct plane and number of points to be calculated</div><div class="">- Set “iuntits” to ATU in case.in5 to get the values in Ry</div><div class="">- Set “cnorm” to VAL in case.in5</div><div class="">- Use “x lapw5 -d” to create the file lapw5.def and then change the unit 9 from “case.clmval” to “case.vtotal”</div><div class="">- Run lapw5 and get the values in case.rho</div><div class=""><br class=""></div><div class="">Best regards,</div><div class="">Marcelo</div><div class=""><br class=""><div class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 4 Apr 2019, at 21:30, SM Alay-e-Abbas <<a href="mailto:alayabbas@gmail.com" class="">alayabbas@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Hello Marcelo,<div class=""><br class=""></div><div class="">You may do this by selecting an appropriate atom centered plane (with reasonable width) and then setting npy = 1 in case.in5 before running lapw5. See section 8.13.3 of the userguide for more details.</div><div class=""><br class=""></div><div class="">Best Regards,</div><div class=""><br class=""></div><div class="">Alay </div></div><br class=""><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Apr 4, 2019 at 5:40 PM Marcelo Barbosa <<a href="mailto:marcelo.b.barbosa@gmail.com" class="">marcelo.b.barbosa@gmail.com</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">Dear Sirs,<br class="">
<br class="">
When comparing the formation energies of two charge states of an impurity in a semiconductor as a function of the Fermi level, it is said that a correction term must be added to align the electrostatic potential from the supercell with the impurity (using a position far from the impurity) and from a supercell of the pure bulk material with the same size (see e.g. DOI: 10.1063/1.1682673).<br class="">
<br class="">
The electrostatic potential is calculated in LAPW0, but how can I find the value corresponding to a specific position in my supercell?<br class="">
<br class="">
<br class="">
Best regards,<br class="">
Marcelo<br class="">
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