Hi I want to do a structural relaxation of a charged cluster using pwscf. I guess the relevant input variable is nelec. I am slightly confused about what happens when I use the metallic options: occupations='smearing', smearing='methfessel-paxton', degauss=0.004, for example. With the metallic options and nelec= nbnd*2 + #, where nbnd = (number of valence bands) and # is the number of extra electrons I want to include, the Fermi energy seems to indicate that the number electrons corresponding to the occupied states is still the same as in the neutral system, ie nbnd*2. So how does the code account for the extra charge while calculating the ground state density? And, if I want to infer about binding energies from such calculations, what kind of corrections I should look for to account for the compensating jellium background. Also, I will be glad to learn some extra tricks related to fast scf convergence in such scenarios. Thanks in advance.
Joydeep JNCASR, Bangalore
