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

Wed Jul 22 16:53:02 CEST 2020

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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