[Pw_forum] About energy of a single atom

[Shujun Hu]

Dear Drs,
I tried to calculate the energy of a single atom in order to gain the bond energy.
Although such information is given in the PP, i donnt trust it. One of the
important parameters is the atomic distance. Maybe 10 times of the atomic radius
between atoms is better, and such system may be considered as "alone". Yes or no?
And the E-cutoff, how to set?
    Best wishes

                              Shujun Hu
____________________________
hushujun at mail.sdu.edu.cn