I've been assuming the units of charge density as stored in *.save and used in plotrho and accessed by xcrysden are scaled as (number of electrons/angstroms^3), but just thought I'd better check. Looking at the codes, examples and tutorials available for PWscf, I couldn't find any explicit confirmation (I'm sure there is somewhere) that this is indeed the case. I could try performing a volumetric integration on some simple example, but thought I'd ask the community first. It seems this is the case just by looking at the contours and surfaces produced by xcrysden, but I'm not too sure what the cryptic notation "delta n(r)" defines. I take it's the differential between isolevels in the units I've been using.
Also, some time ago (about three months!), I switched from espresso-3.2.3 to o-sesame, and noticed that the charge density files in *.save are in a *.dat binary format rather than *.xml. What's going to be the future standard? Finally, and I think I asked about this before, is there a developers guide to the bowels of pw.x? The makefile links an enormous number of object files and I suppose one could figure this all out. Surely, there have been courses given at SISSA on its internal structure, if only in the shape of a flow chart. If these lectures are in Italian, no problem, and I would make a translation available to all. Ciao, -Paul Paul M. Grant, PhD Principal, W2AGZ Technologies Visiting Scholar, Applied Physics, Stanford University EPRI Science Fellow (Retired) IBM Research Staff Member Emeritus w2agz at pacbell.net http://www.w2agz.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080510/10956c64/attachment.htm
