<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 Prof Laurence,<div class=""><br class=""></div><div class="">First of all, thank you for stepping into the discussion and for clarifying the difference between a pseudo-potential calculation and an all-electron code in this situation.</div><div class=""><br class=""></div><div class="">Can I then use the core energies obtained using for example "grep :1S case.scf”?</div><div class=""><br class=""></div><div class="">By the way, I have another question…</div><div class="">This correction is only needed for a charged cell and, as far as I understood, for the method performed in the case of pseudo-potential calculations the alignment must be done between the charged supercell and a supercell of the same size from the bulk material.</div><div class="">However, for the procedure you described, the core energy difference should be calculated between the charged supercell and the same supercell in the non-charged state, correct?</div><div class=""><br class=""></div><div class="">Best regards,</div><div class="">Marcelo</div><div class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 11 Apr 2019, at 19:19, Laurence Marks <<a href="mailto:L-marks@northwestern.edu" class="">L-marks@northwestern.edu</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class="gmail_default" style="font-family: verdana, sans-serif;">I think this conversation has gone in an incorrect direction. What you are trying to do is align the relative energies/potential as there is an offset due to subtraction of the mean inner potential (to avoid singularities) that is different for charged and non-charged cells.</div><div class="gmail_default" style="font-family: verdana, sans-serif;"><br class=""></div><div class="gmail_default" style="font-family: verdana, sans-serif;">With a pseudo-potential calculation, the electrostatic potential is readily available so people use it to align.</div><div class="gmail_default" style="font-family: verdana, sans-serif;"><br class=""></div><div class="gmail_default" style="font-family: verdana, sans-serif;">With an all-electron code the electrostatic potential can be generated, but there are far easier methods to align! All you need to do is compare the core energies of atoms well away from the defect. This gives you the relevant energy axis shift.</div><div class="gmail_default" style="font-family: verdana, sans-serif;"><br class=""></div><div class="gmail_default" style="font-family: verdana, sans-serif;">Then you have to make whatever correction you trust....which is not a trivial issue.</div></div><br class=""><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Apr 11, 2019 at 11:34 AM 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">
<div style="overflow-wrap: break-word;" class="">
Thank you very much for your help!
<div class=""><br class="">
</div>
<div class="">Best regards,</div>
<div class="">Marcelo<br class="">
<div class=""><br class="">
<blockquote type="cite" class="">
<div class="">On 11 Apr 2019, at 16:16, SM Alay-e-Abbas <<a href="mailto:alayabbas@gmail.com" target="_blank" class="">alayabbas@gmail.com</a>> wrote:</div>
<br class="gmail-m_5655902535517498212Apple-interchange-newline">
<div class="">
<div dir="ltr" class="">
<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=""><i class="">For electrostatic potentials you should be using case.vcoul. I don't think that the magnetic order matters here since there is only one output for electrostatic potential (*.vcoul). </i></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=""><i class="">and s</i><i class="">et ny = 1!</i></div>
<div class=""><i class=""><br class="">
</i></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”<br class="">
</div>
<div class=""><i class="">for electrostatic potentials, it should be case.vcoul</i>. </div>
<div class=""><br class="">
</div>
<div class="">--> Run lapw5 and get the values in case.rho</div>
<i class="">The results you should be looking for are in case.rho_onedim</i><br class="">
</div>
<br class="">
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, Apr 11, 2019 at 12:09 PM Marcelo Barbosa <<a href="mailto:marcelo.b.barbosa@gmail.com" target="_blank" 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">
<div 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 class=""><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" target="_blank" class="">alayabbas@gmail.com</a>> wrote:</div>
<br class="gmail-m_5655902535517498212gmail-m_-2220089208851169109Apple-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" target="_blank" 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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</blockquote></div><br clear="all" class=""><div class=""><br class=""></div>-- <br class=""><div dir="ltr" class="gmail_signature"><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><span style="font-size:12.8px" class="">Professor Laurence Marks</span><br class=""></div><div dir="ltr" class=""><span style="font-size:12.8px" class="">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px" class="">Albert Szent-Gyorgi</span><br class=""><a href="http://www.numis.northwestern.edu/" target="_blank" class="">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px" class="">Corrosion in 4D: </span><a href="http://muri4d.numis.northwestern.edu/" style="font-size:12.8px" target="_blank" class="">MURI4D.numis.northwestern.edu</a><div class=""><span style="font-size:12.8px" class="">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank" class="">www.cfw.org/100-percent</a></div><div class="">Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
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