[Wien] cnorm for Laplacian calculation

2008-03-28 Thread Dr. Georg Eickerling
the Laplacian in atomic units with LAPW5, should I use VAL or TOT or is there some other normalization/unit conversion I would have to do? Thanks in advance for any help! Georg Eickerling -- Dr. Georg Eickerling Universitaet Augsburg Institut fuer Physik Lehrstuhl fuer

[Wien] cnorm for Laplacian calculation

2008-03-31 Thread Dr. Georg Eickerling
. regards Georg Eickerling Dr. Georg Eickerling schrieb: Dear WIEN users, I have a question concerning the use of LAPW5 to calculate the Laplacian of the Density on a grid. Using lapw0 [WIEN2k_08.1 (Release 14/12/2007)] I can obtain an r2v file containing the information about