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
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html