[Pw_forum] deguss

yaldaa kh yaldachem at gmail.com
Fri May 29 02:21:31 CEST 2009


dear all
1) why does the total energy (Escf ) decrease with increase of the deguss
value in smearing technique?
2) How can I choose a good value (the best choise) for deguss?

thanks a lot
yalda
student (chemistry)
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