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
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Dr. Georg Eickerling
Universitaet Augsburg
Institut fuer Physik
Lehrstuhl fuer
.
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
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