How to calculate the energy of an atom?

Elk Users
  • Yunpeng

    Yunpeng - 2013-02-20

    Hi, I am new to ELK code. I was trying to study a transition metal atom adsorbed on a crystal surface. To do this, I need to know the energy, and probably the charge density, of the atom. Can someone tell me what are the appropriate values of the parameters for transition metal atoms such as Cu? I tried to use larger box size (more than 10*10*10 angstroms), rgkmax, gmaxvr, but the calculations all led to unstable energies (very big oscillations). The only stable energy I got so far is from a box size 9*9*9 with default rgkmax and gmaxvr values. But I am not sure the energy is converged or not.

  • Anton

    Anton - 2013-02-20

    This is the good reference for atomic energies:

    NIST Atomic Reference Data for Electronic Structure Calculations:

  • Yunpeng

    Yunpeng - 2013-02-21

    Thanks for the reference. I saw the energy from my calculations is in the ball park of  that from the reference. I still need to make sure the energy from my calculations is converged.

  • Yunpeng

    Yunpeng - 2013-02-25

    Thanks a lot for the information. It is very useful to me.


Log in to post a comment.