I would like to visualize the electrostatic potential above a crystalline surface. I have carried out a single-point calculation at the plane-wave/DFT level of theory with the program CASTEP, asking to save the formatted electrostatic potential in a separate file (with the option "write_formatted_potential true").
In order to map the electrostatic potential on the solvent accessible surface -with periodic boundary conditions applied- I use the following commands: $ load "molybdenite_001_01.castep" {3 3 1}; restrict cell=665; unitcell {1 1 1/2} $ isosurface 1 resolution 10 sasurface 1.4 map "molybdenite_001_01.pot_fmt" However, the resulting top and bottom surfaces are not symmetrical as I would expect. Furthermore, the electrostatic potential does not seem to have been computed with the correct PBC. Is there something I miss in the syntax? Thank you very much for the help! Otello PS files to reproduce my test are here: http://dl.dropbox.com/u/4235054/surf_example.zip -- Otello M. Roscioni Dipartimento di Chimica Industriale "Toso Montanari" Università di Bologna Viale Risorgimento 4 40136 Bologna, Italy ------------------------------------------------------------------------------ Monitor your physical, virtual and cloud infrastructure from a single web console. Get in-depth insight into apps, servers, databases, vmware, SAP, cloud infrastructure, etc. Download 30-day Free Trial. Pricing starts from $795 for 25 servers or applications! http://p.sf.net/sfu/zoho_dev2dev_nov _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users