<div dir="ltr">Dear Oliviero,<div><br></div><div>Thank you very much for your detailed explanation!</div><div>I would just like to ask you if it is possible to make a constant mu calculation with environ. I've read in the manual that this requires ESM, but I don't know if this is compatible with the environ setup.</div><div>Thank you again.</div><div>Best,</div><div><br></div><div>Antonio</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno mar 21 lug 2020 alle ore 17:54 Andreussi, Oliviero <<a href="mailto:Oliviero.Andreussi@unt.edu">Oliviero.Andreussi@unt.edu</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">
<div style="word-wrap:break-word;line-break:after-white-space">
I am sorry my answer can be misleading. The wave function and the density also depend on the environment, but the point is that PP does not recompute them, it just reads them from the saved wfc files and plot them. PP instead needs to recompute the potentials
to plot them and this is where the missing environ makes the results meaningless.
<div><br>
</div>
<div>I hope this helps,</div>
<div><br>
</div>
<div>Best,</div>
<div><br>
</div>
<div>Oliviero<br>
<div><br>
<blockquote type="cite">
<div>On Jul 21, 2020, at 10:47 AM, Andreussi, Oliviero <<a href="mailto:Oliviero.Andreussi@unt.edu" target="_blank">Oliviero.Andreussi@unt.edu</a>> wrote:</div>
<br>
<div>
<div style="word-wrap:break-word;line-break:after-white-space">
Dear Antonio,
<div><br>
</div>
<div>Thanks for reporting this issue and for trying Environ for your simulations. I am afraid the documentation of Environ needs to be improved on the point that you report, as this is not the first time I see this question. </div>
<div><br>
</div>
<div>Environ is not coupled with the PP code. If PP is used to plot quantities that do not depend on the environment, such as the wavefunction, the density, etc., it should work fine. However, you cannot use PP to plot quantities that depend on the
environment, namely the electrostatic potential. For this purpose, you can turn on the verbosity of Environ using the verbose keyword. If you set verbose = 2 (or higher) you should get some .cube files that you can use to visualize properties of the simulation
cell, in particular the electrostatic potential. Cubefiles are read by many programs and can be processed relatively easily with scripts.</div>
<div><br>
</div>
<div>Don’t hesitate to let me know if you have any problem with running Environ. You may also consider joining the google group created to support Environ users, there are not too many discussions right now, but it would be nice to build a collection
of known problems, solutions and suggestions. <a href="https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgroups.google.com%2Fforum%2F%3Fhl%3Den%23!forum%2Fquantum-environ-users&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C3c06ec5dcb694d44a47808d82d8d85ee%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637309433157998728&sdata=XZ0wiRMNB71T%2BZ%2BGqBqVIuVJb4gQ2FQwBgnJs%2BjgaFA%3D&reserved=0" target="_blank">quantum-environ-users</a> (<a href="https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgroups.google.com%2Fforum%2F%3Fhl%3Den%23!forum%2Fquantum-environ-users&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C3c06ec5dcb694d44a47808d82d8d85ee%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637309433158008722&sdata=cn52WZgU%2BEWZkyjMU8ME5kN736PZnAQoLlJNuEwBtL0%3D&reserved=0" target="_blank">https://groups.google.com/forum/?hl=en#!forum/quantum-environ-users</a>)</div>
<div><br>
</div>
<div>Best,</div>
<div><br>
</div>
<div>Oliviero</div>
<div><br>
</div>
<div>
<div>
<div dir="auto" style="letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;word-wrap:break-word;line-break:after-white-space">
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Oliviero Andreussi<br>
--<br>
Assistant Professor<br>
Department of Physics<br>
University of North Texas<br>
<a href="mailto:oliviero.andreussi@unt.edu" target="_blank">Email: oliviero.andreussi@unt.edu</a> </div>
<div style="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;text-decoration:none">
Phone: +1-(940)-369-5316<br>
Skype: olivieroandreussi<br>
Web: <a href="https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.materialab.org%2F&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C3c06ec5dcb694d44a47808d82d8d85ee%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637309433158008722&sdata=TbEgT4wmLNXGl3RrC1P9HyKsFrr4dVz8NZa%2BwB1CIMQ%3D&reserved=0" target="_blank">https://www.materialab.org</a></div>
</div>
</div>
</div>
</div>
<div><br>
<blockquote type="cite">
<div>On Jul 21, 2020, at 8:42 AM, Antonio Crepaldi <<a href="mailto:antonio.crepaldi.lanza@gmail.com" target="_blank">antonio.crepaldi.lanza@gmail.com</a>> wrote:</div>
<br>
<div>
<div dir="ltr">
<div dir="ltr">Dear QE users and developers,
<div><br>
</div>
<div>I'm currently trying to simulate a charged 2D slab embedded in water. I'm using two planar countercharges as explained in Example 5 of Environ. The computation does not have any convergence problem, however, when I plot the total electrostatic
potential (plot_num=11 in pp.x) I do not get a flat potential in the vacuum region screened by the countercharges. I would expect to find a flat potential in that region and be able to use it as a reference for further calculations.</div>
<div>Here is my environ input</div>
<div><br>
</div>
<div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">
&ENVIRON<br>
verbose = 0<br>
environ_thr = 1.d0<br>
environ_type = 'input'<br>
env_electrostatic = .true.<br>
env_static_permittivity = 80<br>
env_surface_tension = 0.D0<br>
env_pressure = 0.D0<br>
env_external_charges = 2<br>
/<br>
&BOUNDARY<br>
solvent_mode = 'full'<br>
/<br>
&ELECTROSTATIC<br>
pbc_correction = 'parabolic'<br>
pbc_dim = 2<br>
pbc_axis = 3<br>
tol = 5.D-13<br>
!inner_tol = 5.D-18<br>
/<br>
EXTERNAL_CHARGES (bohr)<br>
2. 0.0 0.0 -14.29 1.0 2 3<br>
2. 0.0 0.0 14.29 1.0 2 3</blockquote>
<div><br>
</div>
<div> Thank you very much for your help.</div>
</div>
<div>Best,</div>
<div><br>
</div>
<div>Antonio Crepaldi-Lanza</div>
<div><br>
</div>
<div>--</div>
<div>Department of Physics "Aldo Moro"</div>
<div>University of Bari</div>
</div>
</div>
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