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<div>Hi Sankha,</div>
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<div>I am sorry I misunderstood your previous message. The discrepancy that worries you is between nscf and scf, not between dielectric and vacuum, correct? My guess is that you are not running the nscf with Environ. You need to specify environ_restart = true
in the Environ input file, and maybe you should also set environ_thr to a large value, otherwise PW will not pass through the Environ calculation. Let me know if this solves the problem or if you had already setup the calculation like this. As for the printout
of the Fermi correction for the parabolic correction, I am not sure why is not in the output, it may be due to the problem above or a different issue, but it should be the same as in the scf calculation. </div>
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<div>Best,</div>
<div><br>
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<div>Oliviero</div>
<div><br>
On Mar 5, 2019, at 9:08 PM, Sankha Mukherjee <<a href="mailto:sankha.mukherjee@utoronto.ca">sankha.mukherjee@utoronto.ca</a>> wrote:<br>
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<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-CA">Dear Professor Andreussi,<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-CA"><o:p> </o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-CA">Thank you for your detailed response.<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-CA"><o:p> </o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-CA">I would just like to confirm that the correction for which you are referring is the line that states "the Fermi energy shift due to the parabolic
pbc-correction is -0.1819 ev". <o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-CA"><o:p> </o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-CA">For the nscf output, however, I cannot seem to find the equivalent correction line, and the Fermi energy is output without any additional lines
after it. <o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-CA"><o:p> </o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-CA">The printed Fermi energy in the scf run file is -3.9197 eV, and with the correction becomes -4.1016 eV. However, in the nscf output the Fermi
energy is printed as -1.7056 eV.<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-CA"><o:p> </o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-CA">Best,<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-CA"><o:p> </o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-CA">Sankha Mukherjee<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-CA"><o:p> </o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-CA">University of Toronto<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><b><span lang="EN-US" style="mso-fareast-language:EN-CA">From:</span></b><span lang="EN-US" style="mso-fareast-language:EN-CA"> users <<a href="mailto:users-bounces@lists.quantum-espresso.org">users-bounces@lists.quantum-espresso.org</a>>
<b>On Behalf Of </b>Andreussi, Oliviero<br>
<b>Sent:</b> March-05-19 8:57 PM<br>
<b>To:</b> Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> Re: [QE-users] [EXT] Help with Environ<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Hi Sankha,<span style="mso-fareast-language:EN-CA"><o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Thanks for reporting your doubts with Environ. Similarly to the potential, the Fermi energy is defined up to an additive constant which is not uniquely defined. If you introduce the dielectric, the Fermi energy changes. If you look at the
value of the Fermi energy with respect to the value of the potential in the vacuum, I.e. the workfunction, and you compare it to the same quantity in solution (a.k.a. the potential of zero charge) you should expect them to be different. Having said this, the
way the potential is shifted inside of Environ is probably different from a standard calculation in vacuum and depends on the pbc correction that you use. Please pay attention to the fact that in an Environ calculation there is a correction that needs to be
added to the Fermi energy and is printed out in the output a few lines after the Fermi energy itself. <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I hope this helps, if you have other problems or doubts, please let me know.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Regards,<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Oliviero Andreussi<o:p></o:p></p>
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<p class="MsoNormal">University of North Texas<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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On Mar 5, 2019, at 7:39 PM, Sankha Mukherjee <<a href="mailto:sankha.mukherjee@utoronto.ca">sankha.mukherjee@utoronto.ca</a>> wrote:<o:p></o:p></p>
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<p style="margin:0cm;margin-bottom:.0001pt;background:white"><span style="font-size:12.0pt;font-family:"Calibri Light",sans-serif;color:black">Hello all,</span><o:p></o:p></p>
<p style="margin:0cm;margin-bottom:.0001pt;background:white;font-variant-ligatures: normal;font-variant-caps: normal;orphans: 2;text-align:start;widows: 2;-webkit-text-stroke-width: 0px;text-decoration-style: initial;text-decoration-color: initial;word-spacing:0px">
<span style="font-size:12.0pt;font-family:"Calibri Light",sans-serif;color:black"> </span><o:p></o:p></p>
<p style="margin:0cm;margin-bottom:.0001pt;background:white;font-variant-ligatures: normal;font-variant-caps: normal;orphans: 2;text-align:start;widows: 2;-webkit-text-stroke-width: 0px;text-decoration-style: initial;text-decoration-color: initial;word-spacing:0px">
<span style="font-size:12.0pt;font-family:"Calibri Light",sans-serif;color:black">I am working on catalysis related projects using Environ. When running SCF and subsequently NSCF using Environ I have noticed a discrepancy between the values of the Fermi levels
when introducing a dielectric constant >1. Considering the vacuum case, these Fermi energies are nearly identical however.</span><o:p></o:p></p>
<p style="margin:0cm;margin-bottom:.0001pt;background:white;font-variant-ligatures: normal;font-variant-caps: normal;orphans: 2;text-align:start;widows: 2;-webkit-text-stroke-width: 0px;text-decoration-style: initial;text-decoration-color: initial;word-spacing:0px">
<span style="font-size:12.0pt;font-family:"Calibri Light",sans-serif;color:black"> </span><o:p></o:p></p>
<p style="margin:0cm;margin-bottom:.0001pt;background:white;font-variant-ligatures: normal;font-variant-caps: normal;orphans: 2;text-align:start;widows: 2;-webkit-text-stroke-width: 0px;text-decoration-style: initial;text-decoration-color: initial;word-spacing:0px">
<span style="font-size:12.0pt;font-family:"Calibri Light",sans-serif;color:black">I was wondering how the permittivity of the medium could be causing this contrast, and if there is one of these values I can trust more than the other.</span><o:p></o:p></p>
<p style="margin:0cm;margin-bottom:.0001pt;background:white;font-variant-ligatures: normal;font-variant-caps: normal;orphans: 2;text-align:start;widows: 2;-webkit-text-stroke-width: 0px;text-decoration-style: initial;text-decoration-color: initial;word-spacing:0px">
<span style="font-size:12.0pt;font-family:"Calibri Light",sans-serif;color:black"> </span><o:p></o:p></p>
<p style="margin:0cm;margin-bottom:.0001pt;background:white;font-variant-ligatures: normal;font-variant-caps: normal;orphans: 2;text-align:start;widows: 2;-webkit-text-stroke-width: 0px;text-decoration-style: initial;text-decoration-color: initial;word-spacing:0px">
<span style="font-size:12.0pt;font-family:"Calibri Light",sans-serif;color:black">Thanks,</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Calibri Light",sans-serif;color:black;mso-fareast-language:EN-CA"> </span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Calibri Light",sans-serif;color:black;mso-fareast-language:EN-CA">Sankha Mukherjee</span><o:p></o:p></p>
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