Dear Oliviero, Thank you very much for your kind replies and very useful information! I'd like to add a last question. I'm computing energies of molecules adsorbed on a metal slab using environ with the electrolyte setup. When a H atom is present in the molecule I often get this message:
WARNING: Unphysical forces due to core electrons are non-negligible I was not able to find any documentation about this warning and therefore I don't know how to deal with it. Thank you very much for your patience! All the best, Antonio -- Department of Physics "Aldo Moro" University of Bari Il giorno mar 28 lug 2020 alle ore 01:56 Andreussi, Oliviero < oliviero.andreu...@unt.edu> ha scritto: > Hi Mauro, > > Sorry for the delay. I am afraid other electrostatic models implemented in > QE cannot be coupled with Environ electrostatics, including dielectric > solvent. The only exception is for the Martyna-Tuckerman correction for > PBCs, which is compatible with Environ. Apart from this, 2d coulomb, ESM, > QM/MM, and other tools of QE that affect the electrostatics of the > environment are not accounted for in Environ, and vice-versa. > > If you want to use non-electrostatic embeddings in environ (surface term, > volume term, confinement), this should work fine with ESM as well and with > other QE options. > > I hope this helps, > > Oliviero > > Oliviero Andreussi > -- > Assistant Professor > Department of Physics > University of North Texas > Email: oliviero.andreu...@unt.edu <oliviero.andreu...@unt.edu> > Phone: +1-(940)-369-5316 > Skype: olivieroandreussi > Web: https://www.materialab.org > > On Jul 25, 2020, at 12:36 AM, Mauro Sgroi <maurofrancesco.sg...@gmail.com> > wrote: > > 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 < > oliviero.andreu...@unt.edu> 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 < >> antonio.crepaldi.la...@gmail.com> 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 < >> oliviero.andreu...@unt.edu> 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 < >>> oliviero.andreu...@unt.edu> 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%7Cd4155ba2162b42ab3b0a08d8305cc406%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637312522282845646&sdata=S7qH%2BxxTde3GuAMqLFkFGq4EDDsadHw2HUQfw60iupY%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%7Cd4155ba2162b42ab3b0a08d8305cc406%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637312522282845646&sdata=S7qH%2BxxTde3GuAMqLFkFGq4EDDsadHw2HUQfw60iupY%3D&reserved=0> >>> ) >>> >>> Best, >>> >>> Oliviero >>> >>> Oliviero Andreussi >>> -- >>> Assistant Professor >>> Department of Physics >>> University of North Texas >>> Email: oliviero.andreu...@unt.edu <oliviero.andreu...@unt.edu> >>> 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%7Cd4155ba2162b42ab3b0a08d8305cc406%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637312522282855641&sdata=cuyGGey9yT4C%2FQmK9Tne%2FbaG5nYHUpuNn04ELU1ZD3M%3D&reserved=0> >>> >>> On Jul 21, 2020, at 8:42 AM, Antonio Crepaldi < >>> antonio.crepaldi.la...@gmail.com> 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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