On Mar, Luglio 15, 2008 12:11, vega lew wrote: > Si with 14 electrons. > Cations lose some electrons such as H+ without any electrons and Li with > only 2 electrons.
You cannot force it: you can remove one electron from the system, than if the ground state (in the adopted theoretical frame) has a ionized H or Li it shall be found at convergence. Actually Sit, Cococcioni and Marzari (PRL97, 028303) use some sort of trick to force a certain ionization state. I don't know if the code is available (but you can certainly ask them). > Do you think pseudopotential with plane wave basis sets DFT calculation > is suitable for this mater? I have no idea, certainly it may take a bit of effort to converge an isolated charged system wrt the size of the unit cell. bye -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by SquirrelMail http://www.squirrelmail.org/
