Dear Oliviero, a question related to this discussion: if I use Environ just to add the solvent effect and ESM for the electrostatic, how should I evaluate the electrostatic potential at the center of the vacuum region? Should I use pp.x? Or also in that case environ generate the cube files with the correct potential?
Thanks a lot and best regards, Mauro Sgroi. Il giorno mer 22 lug 2020 alle ore 17:36 Andreussi, Oliviero < [email protected]> ha scritto: > I am sorry, I may not be familiar with the terminology. You want to run a > simulation with constant applied potential? Do you plan to do a molecular > dynamics simulation or just total energy/geometry relaxations? With Environ > you can perform simulations with constant electrode charge, which can be > converted into a constant potential simulations. These simulations could > include a reasonable description of the solvent interface, as well as a > reasonable description of the electrochemical diffuse layer. You could vary > the charge in the substrate (i.e. tot_charge in the pw input file) so as to > obtain the potential drop that you want, or if you are interested in > computing interfacial energies as a function of different potentials, you > could use an approach based on Legendre transforms such as the one > described in N. Hörmann et al, J. Chem. Phys. 150, 041730 (2019). > Best, > > Oliviero > > On Jul 22, 2020, at 9:53 AM, Antonio Crepaldi < > [email protected]> wrote: > > Dear Oliviero, > > Thank you very much for your detailed explanation! > 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. > Thank you again. > Best, > > Antonio > > Il giorno mar 21 lug 2020 alle ore 17:54 Andreussi, Oliviero < > [email protected]> ha scritto: > >> 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. >> >> I hope this helps, >> >> Best, >> >> Oliviero >> >> On Jul 21, 2020, at 10:47 AM, Andreussi, Oliviero < >> [email protected]> wrote: >> >> Dear Antonio, >> >> 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. >> >> 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. >> >> 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. >> quantum-environ-users >> <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%7C883c9e7711f7412393b708d82e4f31a4%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637310264966371043&sdata=lPqnsBoTuLd%2FyGG3dFHx2gIRWosfJ9AsDh1VoCdGgxc%3D&reserved=0> >> (https://groups.google.com/forum/?hl=en#!forum/quantum-environ-users >> <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%7C883c9e7711f7412393b708d82e4f31a4%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637310264966381038&sdata=2D%2Bjkelhj5dpTHSEtSr6PDkrKTPIInPQMvsJG2EznKw%3D&reserved=0> >> ) >> >> Best, >> >> Oliviero >> >> Oliviero Andreussi >> -- >> Assistant Professor >> Department of Physics >> University of North Texas >> Email: [email protected] <[email protected]> >> Phone: +1-(940)-369-5316 >> Skype: olivieroandreussi >> Web: https://www.materialab.org >> <https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.materialab.org%2F&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C883c9e7711f7412393b708d82e4f31a4%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637310264966381038&sdata=tK05iKxaG0dKOHXN4IUxF8twFc0f1Bjy4hriZTv9Bkk%3D&reserved=0> >> >> On Jul 21, 2020, at 8:42 AM, Antonio Crepaldi < >> [email protected]> wrote: >> >> Dear QE users and developers, >> >> 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. >> Here is my environ input >> >> &ENVIRON >>> verbose = 0 >>> environ_thr = 1.d0 >>> environ_type = 'input' >>> env_electrostatic = .true. >>> env_static_permittivity = 80 >>> env_surface_tension = 0.D0 >>> env_pressure = 0.D0 >>> env_external_charges = 2 >>> / >>> &BOUNDARY >>> solvent_mode = 'full' >>> / >>> &ELECTROSTATIC >>> pbc_correction = 'parabolic' >>> pbc_dim = 2 >>> pbc_axis = 3 >>> tol = 5.D-13 >>> !inner_tol = 5.D-18 >>> / >>> EXTERNAL_CHARGES (bohr) >>> 2. 0.0 0.0 -14.29 1.0 2 3 >>> 2. 0.0 0.0 14.29 1.0 2 3 >> >> >> Thank you very much for your help. >> Best, >> >> Antonio Crepaldi-Lanza >> >> -- >> Department of Physics "Aldo Moro" >> University of Bari >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX ( >> 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