[Wien] Charge density questions

Thomas Claesson tcl at kth.se
Mon Sep 17 10:00:32 CEST 2007


Dear Wien users and developers!

I want to calculate the charge density over the entire unit cell and I 
have two questions related to doing that:

1) First I would like to ask about the normalization of the Wien charge 
denisty over the unit cell. Let me take a simple example: If the case, 
for instance, is ordinary FCC Cu, then the number of valence electrons 
per unit cell is 11, (3d^10 4s^1). If I then integrate the total valence 
band charge density over a 3D volume equal to the unit cell, would the 
integrated charge density then be equal to 11 elementary charges divided 
by the unit cell volume in Å^3? Or could the density be normalized in 
some other way? If so, how?

2) And then a general question on how to calculate a good charge 
density. If one is primarily interested in the charge density, are there 
any special things one needs to consider, besides converging the 
calculation with respect to k-mesh, RKmax and choice of appropriate 
linearisation energies, as usual? Is it for instance better to use the 
charge density as convergence criteria?

Thanks in advance for your replies!

Best regards,
Thomas Claesson


More information about the Wien mailing list