[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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