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Hi Sankha,
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<div class="">Great that the levels are now closer! For the output my guess is that this is (sort of) a bug, due to the fact that during an NSCF calculation the code does not pass by the corresponding output routine of Environ. The correction really only depends
on the size of the cell and on the valence of the atoms in the cell, so for two calculations with the same atoms and the same cell, the number should be the same. Thus, you can safely use the same number reported in the SCF calculation also for the NSCF one.
I will check in the code why it is not printed in the NSCF calculation, but if it is a bug, it will only be fixed in the next release of Environ. Thanks for reporting the problem, please let me know if you have other issues.</div>
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<div class="">Best,</div>
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<div class="">Oliviero</div>
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Oliviero Andreussi<br class="">
--<br class="">
Assistant Professor<br class="">
Department of Physics<br class="">
University of North Texas<br class="">
<a href="mailto:oliviero.andreussi@unt.edu" class="">Email: oliviero.andreussi@unt.edu</a> </div>
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Phone: +1-(940)-369-5316<br class="">
Skype: olivieroandreussi<br class="">
Web: <a href="https://sites.google.com/site/olivieroandreussi" class="">https://sites.google.com/site/olivieroandreussi</a></div>
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<div class="">On Mar 6, 2019, at 11:10 AM, Sankha Mukherjee <<a href="mailto:sankha.mukherjee@utoronto.ca" class="">sankha.mukherjee@utoronto.ca</a>> wrote:</div>
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<span style="font-size: 12pt;" class="">Dear Professor Andreussi,<o:p class=""></o:p></span></div>
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<span style="font-size: 12pt;" class=""><o:p class=""> </o:p></span></div>
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<span style="font-size: 12pt;" class="">I realized I did not include that additional flag environ_restart for the nscf runs. Thank you.<o:p class=""></o:p></span></div>
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<span style="font-size: 12pt;" class=""><o:p class=""> </o:p></span></div>
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<span style="font-size: 12pt;" class="">The printed Fermi levels are closer in value now, but the ‘pbc correction’ is still only output for the scf run and not the nscf run.<o:p class=""></o:p></span></div>
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<span style="font-size: 12pt;" class=""><o:p class=""> </o:p></span></div>
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<span style="font-size: 12pt;" class="">scf gives a Fermi level of -3.9197 eV which needs to be corrected by -0.1819 eV, and nscf gives only a Fermi level of -3.9185 eV without the correction. Please advise, which value should we use.<o:p class=""></o:p></span></div>
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<span style="font-size: 12pt;" class=""><o:p class=""> </o:p></span></div>
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<span style="font-size: 12pt;" class="">Best,<o:p class=""></o:p></span></div>
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<span style="font-size: 12pt;" class=""><o:p class=""> </o:p></span></div>
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<span style="font-size: 12pt;" class="">Sankha<o:p class=""></o:p></span></div>
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<o:p class=""> </o:p></div>
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<o:p class=""> </o:p></div>
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<b class=""><span lang="EN-US" class="">From:</span></b><span lang="EN-US" class=""><span class="Apple-converted-space"> </span>users <<a href="mailto:users-bounces@lists.quantum-espresso.org" style="color: rgb(149, 79, 114); text-decoration: underline;" class="">users-bounces@lists.quantum-espresso.org</a>><span class="Apple-converted-space"> </span><b class="">On
Behalf Of<span class="Apple-converted-space"> </span></b>Andreussi, Oliviero<br class="">
<b class="">Sent:</b><span class="Apple-converted-space"> </span>March-05-19 10:20 PM<br class="">
<b class="">To:</b><span class="Apple-converted-space"> </span>Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org" style="color: rgb(149, 79, 114); text-decoration: underline;" class="">users@lists.quantum-espresso.org</a>><br class="">
<b class="">Subject:</b><span class="Apple-converted-space"> </span>Re: [QE-users] [EXT] Help with Environ<o:p class=""></o:p></span></div>
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Hi Sankha,<span class=""><o:p class=""></o:p></span></div>
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<o:p class=""> </o:p></div>
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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. <o:p class=""></o:p></div>
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<o:p class=""> </o:p></div>
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Best,<o:p class=""></o:p></div>
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<o:p class=""> </o:p></div>
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Oliviero<o:p class=""></o:p></div>
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On Mar 5, 2019, at 9:08 PM, Sankha Mukherjee <<a href="mailto:sankha.mukherjee@utoronto.ca" style="color: rgb(149, 79, 114); text-decoration: underline;" class="">sankha.mukherjee@utoronto.ca</a>> wrote:<o:p class=""></o:p></p>
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<span style="font-size: 12pt;" class="">Dear Professor Andreussi,</span><o:p class=""></o:p></div>
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<span style="font-size: 12pt;" class=""> </span><o:p class=""></o:p></div>
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<span style="font-size: 12pt;" class="">Thank you for your detailed response.</span><o:p class=""></o:p></div>
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<span style="font-size: 12pt;" class=""> </span><o:p class=""></o:p></div>
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<span style="font-size: 12pt;" class="">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". </span><o:p class=""></o:p></div>
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<span style="font-size: 12pt;" class=""> </span><o:p class=""></o:p></div>
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<span style="font-size: 12pt;" class="">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. </span><o:p class=""></o:p></div>
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<span style="font-size: 12pt;" class=""> </span><o:p class=""></o:p></div>
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<span style="font-size: 12pt;" class="">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.</span><o:p class=""></o:p></div>
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<span style="font-size: 12pt;" class=""> </span><o:p class=""></o:p></div>
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<span style="font-size: 12pt;" class="">Best,</span><o:p class=""></o:p></div>
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<span style="font-size: 12pt;" class=""> </span><o:p class=""></o:p></div>
<div style="margin: 0cm 0cm 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif; background-color: white;" class="">
<span style="font-size: 12pt;" class="">Sankha Mukherjee</span><o:p class=""></o:p></div>
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<span style="font-size: 12pt;" class=""> </span><o:p class=""></o:p></div>
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<span style="font-size: 12pt;" class="">University of Toronto</span><o:p class=""></o:p></div>
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<o:p class=""></o:p></div>
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<o:p class=""></o:p></div>
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<b class=""><span lang="EN-US" class="">From:</span></b><span lang="EN-US" class=""><span class="Apple-converted-space"> </span>users <<a href="mailto:users-bounces@lists.quantum-espresso.org" style="color: rgb(149, 79, 114); text-decoration: underline;" class="">users-bounces@lists.quantum-espresso.org</a>><span class="Apple-converted-space"> </span><b class="">On
Behalf Of<span class="Apple-converted-space"> </span></b>Andreussi, Oliviero<br class="">
<b class="">Sent:</b><span class="Apple-converted-space"> </span>March-05-19 8:57 PM<br class="">
<b class="">To:</b><span class="Apple-converted-space"> </span>Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org" style="color: rgb(149, 79, 114); text-decoration: underline;" class="">users@lists.quantum-espresso.org</a>><br class="">
<b class="">Subject:</b><span class="Apple-converted-space"> </span>Re: [QE-users] [EXT] Help with Environ</span><o:p class=""></o:p></div>
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Hi Sankha,<o:p class=""></o:p></div>
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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 class=""></o:p></div>
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I hope this helps, if you have other problems or doubts, please let me know.<o:p class=""></o:p></div>
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Regards,<o:p class=""></o:p></div>
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Oliviero Andreussi<o:p class=""></o:p></div>
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University of North Texas<o:p class=""></o:p></div>
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On Mar 5, 2019, at 7:39 PM, Sankha Mukherjee <<a href="mailto:sankha.mukherjee@utoronto.ca" style="color: rgb(149, 79, 114); text-decoration: underline;" class="">sankha.mukherjee@utoronto.ca</a>> wrote:<o:p class=""></o:p></p>
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<div style="margin: 0cm 0cm 0.0001pt; background-color: white;" class=""><span style="font-size: 12pt; font-family: "Calibri Light", sans-serif;" class="">Hello all,</span><o:p class=""></o:p></div>
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<span style="font-size: 12pt; font-family: "Calibri Light", sans-serif;" class=""> </span><o:p class=""></o:p></div>
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<span style="font-size: 12pt; font-family: "Calibri Light", sans-serif;" class="">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 class=""></o:p></div>
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<span style="font-size: 12pt; font-family: "Calibri Light", sans-serif;" class=""> </span><o:p class=""></o:p></div>
<div style="margin: 0cm 0cm 0.0001pt; background-color: white; font-variant-ligatures: normal; font-variant-caps: normal; orphans: 2; text-align: start; widows: 2; -webkit-text-stroke-width: 0px; word-spacing: 0px;" class="">
<span style="font-size: 12pt; font-family: "Calibri Light", sans-serif;" class="">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 class=""></o:p></div>
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<span style="font-size: 12pt; font-family: "Calibri Light", sans-serif;" class=""> </span><o:p class=""></o:p></div>
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<span style="font-size: 12pt; font-family: "Calibri Light", sans-serif;" class="">Thanks,</span><o:p class=""></o:p></div>
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<span style="font-size: 12pt; font-family: "Calibri Light", sans-serif;" class=""> </span><o:p class=""></o:p></div>
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<span style="font-size: 12pt; font-family: "Calibri Light", sans-serif;" class="">Sankha Mukherjee</span><o:p class=""></o:p></div>
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users mailing list<br class="">
<a href="mailto:users@lists.quantum-espresso.org" style="color: rgb(149, 79, 114); text-decoration: underline;" class="">users@lists.quantum-espresso.org</a><br class="">
<a href="https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C7253e038c69841f2cd6008d6a256d773%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C636874891215191281&sdata=TNth42S%2FpoEJ9aAUqhhSXhYM9q4diqWiF1FziRAdTWc%3D&reserved=0" originalsrc="https://lists.quantum-espresso.org/mailman/listinfo/users" shash="piJiFgD2pcvL6dxqYgZDPPI0ggZgTnhy2EKBViJsbsGR5NQuy5g18irnDL59S9HQsJRe2stoR75orMKcdTBAFWV3m2L/X14P5G6HNLgpisQSvE7KK9G2oZ1utZlCE+KYG5EawmAZGsExcGqHOYo5Qi0nFJfILoCv8epxvjcskxE=" style="color: rgb(149, 79, 114); text-decoration: underline;" class="">https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C04ab224297344351ea8f08d6a1d498ff%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C636874331832731528&sdata=8%2FhZKvMMmvN3HlyMSyMYnVmhIRCMasv0DNnCsVBdOF0%3D&reserved=0</a></span><o:p class=""></o:p></div>
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<span class="">_______________________________________________<br class="">
users mailing list<br class="">
<a href="mailto:users@lists.quantum-espresso.org" style="color: rgb(149, 79, 114); text-decoration: underline;" class="">users@lists.quantum-espresso.org</a><br class="">
<a href="https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C7253e038c69841f2cd6008d6a256d773%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C636874891215201290&sdata=cWNfAgvd7SP2UxbZdLpoBpSIr8t7cy79MPvWFTVKLh4%3D&reserved=0" originalsrc="https://lists.quantum-espresso.org/mailman/listinfo/users" shash="R2HQC10nVch937rZXRtmX8J1a5F+WatBFvRzxuFiGfZHAOIDOz3R5CdvEMj2iZYfe+yZEH8s2tmPrZ/8h6demkMcjeriSo2eQHSGrkgG9x/Lp1eMSUgzkBktLOU1KKldR+wZ7lT2k2bRf0Vg5z4co3lAMtbbVl45wp2qYk74PZ0=" style="color: rgb(149, 79, 114); text-decoration: underline;" class="">https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Coliviero.andreussi%40unt.edu%7Ce451276c3b014173e18c08d6a1e0ef71%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C636874384818302410&sdata=EE%2FGhlij9%2F7DRuL2FYNO36VJdp0nKYP53FkLLTxdAjk%3D&reserved=0</a><o:p class=""></o:p></span></div>
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<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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; float: none; display: inline !important;" class="">_______________________________________________</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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; float: none; display: inline !important;" class="">users
mailing list</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;" class="">
<a href="mailto:users@lists.quantum-espresso.org" style="color: rgb(149, 79, 114); text-decoration: underline; font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">users@lists.quantum-espresso.org</a><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;" class="">
<a href="https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C7253e038c69841f2cd6008d6a256d773%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C636874891215321393&sdata=TgmrzdWKRgP4Fx28ayAsKk7kHn7SAwG4He2jtOxxo%2Fk%3D&reserved=0" style="color: rgb(149, 79, 114); text-decoration: underline; font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C7253e038c69841f2cd6008d6a256d773%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C636874891215321393&sdata=TgmrzdWKRgP4Fx28ayAsKk7kHn7SAwG4He2jtOxxo%2Fk%3D&reserved=0</a></div>
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