[Wien] -ec and -cc convergence options

[Florent Boucher]

Dear Victor and Steve,
the convergence test are different depending if you use -ec or -cc.
I think both of you understand well that the "-ec" test use the last 
three cycles for the test:
Diff = (|ENE(n) - ENE(n-1)| + |ENE(n) - ENE(n-2)|) / 2
and Diff and ECTEST criteria are given in the dayfile.

For the -cc it is different. Only the last :DIS(n) value is used (that 
is the average of the :DT0(n) values). The difference :DIS(n) - CCTEST 
is then calculated and if this difference is below zero the scf is 
stopped. It is this difference that is written in the dayfile (and not 
:DIS) and it is clear that the scf stop when the value becomes negative.
 
You can have a look in the $bin/testconv script for futher details.
Regards
Florent

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