If you really just want to know the total number of electrons, it is the sum of the atomic numbers times the respective multiplicity -- no need to do anything more. It is printed out in mixer, do a grep on :NEC.
I suspect that you want to do something else. On Thu, Oct 8, 2015 at 11:23 AM, Gavin Abo <gs...@crimson.ua.edu> wrote: > For XCrySDen, you should be able to save the 3D density as an xsf file > [1-3]. You should be able to change the Norm. Flag in XCrySDen from > valence (VAL) to total (TOT) . > > If you use wien2venus.py: > > If you run "wien2venus.py -h" in a terminal, it should show you that the > -S flag is needed for the total density. > > usage: venus.py [-h] [-v] [-p] [-S|V|C|R|T] nx ny nz > -h print help. > -c complex version of lapw5. > -t trigonal case. > -v verbose mode. > -p preserve intermediate files > -S generate total density map from case.clmsum (default) > -V generate valence density map from case.clmval > -C generate coulomb potential map from case.vcoul > -R generate exchange-correlation potential map from case.r2v > -T generate total potential map from case.vtotal > > The 3D density should be written to case.rho3d . > >  > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07128.html >  http://www.democritos.it/pipermail/xcrysden/2012-June/001208.html >  http://www.xcrysden.org/doc/density.html >  http://www.xcrysden.org/doc/wien.html#__toc__9 >  > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09042.html > > On 10/8/2015 6:43 AM, prasenjit roy wrote: > > Dear Prof. Blaha and WIEN2K users. > > I want to obtain the total number of electrons within > the unitcell from charge density. So I think I have to sum up all the > charge density within the unit cell. How to do that? > > As far I understood from the Wien2K forum is that: > first plot the 3D charge density using XCRYSDEN or VESTA(using > wien2venus.py). Then save the file and sum up those values, and obtain the > total charge. I am interested in total charge, not the valence charge. > > The problem is, after seeing the isosurface plots > using xcrysden following a lapw5 run, I dont know which file the 3D charge > density was written. > > Kindly help me to solve the problems. Thank you very much, with kind > regards > > Prasenjit Roy > Electronic Structures of Materials > Radboud University > Nijmegen > +31 (0) 24 36 52805 > > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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