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%7C3c06ec5dcb694d44a47808d82d8d85ee%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637309433157998728&sdata=XZ0wiRMNB71T%2BZ%2BGqBqVIuVJb4gQ2FQwBgnJs%2BjgaFA%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%7C3c06ec5dcb694d44a47808d82d8d85ee%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637309433158008722&sdata=cn52WZgU%2BEWZkyjMU8ME5kN736PZnAQoLlJNuEwBtL0%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%7C3c06ec5dcb694d44a47808d82d8d85ee%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637309433158008722&sdata=TbEgT4wmLNXGl3RrC1P9HyKsFrr4dVz8NZa%2BwB1CIMQ%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 ( > https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Coliviero.andreussi%40unt.edu%7Cbf10c4b1071745838eb008d82d7c03d9%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637309357952927330&sdata=pvaXJ16pf8n%2Bmah6qe4wX7cgT9o7bvGnO4f6FrrYukM%3D&reserved=0 > <https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C3c06ec5dcb694d44a47808d82d8d85ee%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637309433158018716&sdata=l%2FFLU5IycQ7Cq1qyFrJuIRz5MvXHVA9%2FMTuWvQ1ba58%3D&reserved=0> > ) > users mailing list [email protected] > > https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Coliviero.andreussi%40unt.edu%7Cbf10c4b1071745838eb008d82d7c03d9%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637309357952937325&sdata=j2PM%2FJTHGhBVzsNqYw5ZmvWAj3XuuafBVypy2DG5am4%3D&reserved=0 > <https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C3c06ec5dcb694d44a47808d82d8d85ee%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637309433158018716&sdata=ip9yGuwgRAx2HcX%2F%2FuPm5puzWy%2BXorrwIkwucWCY0x4%3D&reserved=0> > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX ( > https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C3c06ec5dcb694d44a47808d82d8d85ee%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637309433158048698&sdata=oxwo%2B%2F%2BVi7N5kgQ7evuEJYeZMkZwz8s8wZIrm4Q%2Fcg0%3D&reserved=0 > ) > users mailing list [email protected] > > https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C3c06ec5dcb694d44a47808d82d8d85ee%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637309433158048698&sdata=X30Qq0KT%2BDtSZHCZrVo5%2BhCFPqGdBnGJ%2FFfE7%2FFQBDI%3D&reserved=0 > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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