[QE-users] [EXT] Environ and 2D slab pp.x potential

Sat Jul 25 07:36:50 CEST 2020

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.Andreussi at 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.lanza at 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.Andreussi at 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.Andreussi at 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
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>>
>> Best,
>>
>> Oliviero
>>
>> Oliviero Andreussi
>> --
>> Assistant Professor
>> Department of Physics
>> University of North Texas
>> Email: oliviero.andreussi at unt.edu <oliviero.andreussi at unt.edu>
>> Phone: +1-(940)-369-5316
>> Skype: olivieroandreussi
>> Web: https://www.materialab.org
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>>
>> On Jul 21, 2020, at 8:42 AM, Antonio Crepaldi <
>> antonio.crepaldi.lanza at 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
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