[Pw_forum] Plot the dielectric function and polarization charge under solvent model

[Oliviero Andreussi]

Dear Xu Huang,


The images were not obtained by pp.x, I am afraid this is one of the codes of QE which has not yet been coupled with Environ. You can generate .cube files of the relevant physical quantities of the simulation by playing with the "verbose" keyword in the environ.in input file. The default value of 0 means that very little extra information is printed in the standard output, a value of 1 means that an extra output file named environ.debug is produced during the simulation, while a value of 2 or higher means that additional .cube files are produces for the relevant quantities of the simulation. The higher the value of verbose the more quantities are printed, but keep in mind that each of these files can be quite large and that most of these files are printed at every SCF step, so they can slow down the simulation quite considerably. I would suggest to first run a simulation with verbose set to a low value, and then restart the simulation (and set environ_restart = .true. in the environ.in input file.) with verbose set to 2. With this verbosity you should get a file eps.cube with the dielectric function in the cell, and a file rhopol.cube, with the polarisation density in the cell, plus a bunch of other files (including the additional contributions to the Kohn-Sham potentials). You can visualise and render cube files with most molecular visualisation tools, I personally like VMD a lot (http://www.ks.uiuc.edu/Research/vmd/).


Please let me know if you have any doubt or any other question concerning Environ and its features.


Best,


Oliviero Andreussi

--
Senior Postdoctoral Researcher
École Polytechnique Fédérale de Lausanne (EPFL) and
Università della Svizzera Italiana (USI) of Lugano
USI Campus, Via G. Buffi 17, 6904 Lugano, Switzerland
Emails: oliviero.andreussi @ epfl.ch<http://epfl.ch/> -or- usi.ch<http://usi.ch/>
Tel: +41-(0)58-666-4810<tel:+41%2058%20666%2048%2010> / Skype: olivieroandreussi
Web: https://sites.google.com/site/olivieroandreussi

________________________________
From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Huang, Xu <xu-huang at uiowa.edu>
Sent: Sunday, April 16, 2017 3:03:03 AM
To: pw_forum at pwscf.org
Subject: [Pw_forum] Plot the dielectric function and polarization charge under solvent model


Hi all,


I've installed the continuum solvent (SCCS) package for QE-6.1. I'm wondering how to plot the 2D/3D dielectric function and polarization charge in a similar way shown in the Figure 2 and Figure 4 in the reference: O. Andreussi, I. Dabo and N. Marzari, J. Chem. Phys. 136, 064102 (2012). Were they obtained by qe/pp.x? If so, what's the "plot_num" used in the input file? If not, is there any additional function I need to download to plot and analyze those important properties under QE-SCCS model?


Thank you,

Xu Huang