[Wien] Laplacian of the electron density in WIEN08.3

Georg Eickerling georg.eickerling at physik.uni-augsburg.de
Thu Oct 2 14:15:47 CEST 2008


Dear WIEN users,

I  recently upgraded from WIEN08.1 to version 08.3 and I am trying 
to calculate the Laplacian of the electron density.

However, with the "old" strategy, putting option 36 and R2V in 
case.in0 I obviously do not obtain the Laplacian of the electron 
density in the r2v file.

I checked the sources of LAPW0 and the file vxclm2.f has been 
changed at the position were before the option 36 was mentioned to 
provide the Laplacian of rho.

Is there still a way to obtain nabla^2 rho on a grid?


Thank you in advance for your help

Georg Eickerling


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