[Wien] small organic molecules (12 atoms): ? convergence criteria and number of points

Komolov sak at paloma.spbu.ru
Tue Sep 21 14:56:37 CEST 2004


Dear all
I am calculating electronic structure of isolated benzene molecules (C6H6)

I have managed to run SCF cycles with the values of 
convergence paramerters: charge convergence 0.01 electron charge,
and NPT (struct gen) 61and
number of points for kgen 61
(RKMAX was 3 and 4 and 5)

Under these conditions covergence was reached after 10-15 cycles. These values seem to provide faster calculations, but I suspect they also serve for inaccuracy. 

I have read a recommendation on 381*2 NPT value for TiC example and a faq on that for larger supercell even 1 point for kgen may be enough. 

Please recommend:
Which one of the convergence parameters shall I choose for small organic molecules (such as benzene) and how much should it be?
How namy points in structgen /NPT as they are to be assigned for each atom/ shall I choose for this case?
How many points as an input for kgen shal I choose?
                 
/in order to make, let's say, a realistic calculation (not necessary a perfect one for now) 

----Thanks in advance-----
Alexei Komolov


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