[Wien] check: charge units in aim and lapw5
Olivier Delaire
delaire at caltech.edu
Tue Nov 15 09:12:04 CET 2005
Hello,
I would like to make sure that I understand the units of charge used in
the outputs of the routines lapw5 and aim. I am probably going to get
some 'duh' answers, but I'd rather double check.
In aim, the end of the output reports, eg:
:RHOTOT for IND-ATOM 16 Z= 23.0 CHARGE: 23.00595 -0.00595
so does this mean that there are 23.00595 electrons within this atomic
basin?
In the output of lapw5 (case.rho), is the charge reported in (number of
electrons per unit volume) or is it in (charge per unit volume) ?
thanks in advance,
Olivier.
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