[Wien] CHARGE DENSITY --> TOTAL CHARGE

[prasenjit roy]

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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