[Wien] questions about electron density plot

[Peter Blaha]

lapw5 uses a linear interpolation/extrapolation of the density between 
the radial mesh points. For those reasons densities (and even more so 
differences) at/near the nucleus are NOT reliable.

So: Yes, of course the densities in the core region are different in 
atoms and solids, but I'd use 1-D difference plots, calculated directly 
on the given radial mesh for a reliable calculation (Take directly the 
clmsum file from scf and from dstart).

Hong Jiang schrieb:
> Dear Professor Blaha and Wien2k users,
> I have some questions about plotting electron density difference using 
> lapw5. As far as I can see, the file case.sigma contains the 
> contributions of only valence electrons of atoms,
> i.e. those explicitly specified in case.inst. Since the core electrons 
> are not frozen during the SCF iteration, one can not really get the 
> electron density difference from valence electron density, stored in 
> case.clmval, and the atomic density overlap based on case.sigma.
> I tried to make some density difference plot,  and I always see very 
> large numbers around nuclei, which, I think, is due to the fact that 
> core electron density in atoms and in solids are different.  Am I 
> correct?  Maybe I have made some stupid mistakes? 
> Thank you very much!
> 
> Best regards,
>    Hong
>