[Octopus-users] Normalized density ?
ioannis at chem.ubc.ca
Wed May 4 05:43:52 WEST 2005
I do appologize for disturbing, but I have two (perhaps trivial) questions:
1) is the density that is written for output indeed normalized ?
I simply do not get one, when I add the grid values times dxdydz;
for the problem I study now, it is always 0.897....; even when I make
the grid spacing finer and finer.
2) should the l=0 monopole term value in the multipoles output file at t=0
of a time-simulation not be equal to the electronic charge of the system ?
Or am I totally missing the way it is computed in the code ?
Thanks in advance for your insight.
Dr. Ioannis Thanopoulos
Department of Chemistry
2036 Main Mall
University of British Columbia
Vancouver, B.C., Canada V6T1Z1
Tel: +1 604 822 8374
Fax: +1 604 822 2847
e-mail: ioannis at chem.ubc.ca
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