Dear Prof Laurence Marks, Elias Assmann and Prof Víctor Luaña Cabal, Thank you very much for your responses. I Have carefully thought about your suggestions.

I completely agree with the fact that the integration of the charge density is, and should be dependent on the density of the mesh. As I understood, your suggestion is that the accuracy of integration increases with a denser mesh. A proper weight factor might help, but I do not know how it can be implemented during the integration of the charge density file. According to my knowledge, the mesh is created to make tiny volumes of equal size, within the unit cell. And the charge density is actually the small charge within that tiny volume. If the above is true, I have two inquiries. First, what is the scale of the charge density plot as drawn in Xcrysden. Secondly, as the integration of the charge density mesh can not lead to the total charge contained within the unit cell; what can be the size of a reasonably dense mesh that produce an acceptable image of charge density plot {specially around the core}. This is very much important for drawing the charge density difference of almost exactly similar unitcell with a tiny shift of a single atom in real space. P.S. As Alias Assmann predicted some scale factor, I think this is not just the volume (the unitcell I used has volume 213.81 Å^3). Thank you very much, with kind regards, Prasenjit Prasenjit Roy Electronic Structures of Materials Radboud University Nijmegen +31 (0) 24 36 52805 On Thu, Oct 8, 2015 at 7:34 PM, prasenjit roy <prasenjit1...@gmail.com> wrote: > Dear Prof. Laurence Marks and Dr. Gavin Abo, > > I want to obtain the total number of electron in the > unit cell, by summing over the total charge density within that unitcell > and then match that number to the "atomic numbers times the respective > multiplicity". Since WIen2K is full electron code, I expect these two be > equal. > > I actually used wien2venus.py and generated > case.rho3d already (with -S option). The system I worked on is : > Mn6Fe6Si2P4 (total electron 394 in unitcell). When I summed up all the > densities over the mesh (I chose 74*74*80 points), I obtained ~257050. So, > what exactly I need to do in order to get 394 electrons? The answer totally > depends on how Wien2K (and in this case wien2venus.py) write this > case.rho3d, in which format. > > I am copying the head of the case.rho3d file. > > ------------------------------------------------------------------------------ > > cell > > 11.577350 11.577350 12.430392 > > 90.000000 90.000000 120.000010 > > 74 74 80 11.577350 11.577350 12.430392 > > 1.53087370e+04 1.07070090e+02 1.59715700e+01 4.54635570e+00 > 3.16747870e+00 > > 1.98851650e+00 1.10770850e+00 5.92331460e-01 3.20779160e-01 > 1.82854040e-01 > > 1.12909070e-01 7.67608340e-02 5.74585830e-02 4.66722780e-02 > 4.02846880e-02 > > .................................................................................................. > It is a hexagonal unitcell, and the lattice parameters are given in Ry. > > I hope, the problem is clear. Kindly help me solve it. Thank > you again, with kind regards, > Prasenjit Roy > Electronic Structures of Materials > Radboud University > Nijmegen > +31 (0) 24 36 52805 >

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