On Tue, September 15, 2009 04:13, sreekar guddeti wrote: > nelec=2, > OCCUPATIONS > 2.0 0.0 0.0 0.0 0.0 0.0 > > is this correct?
Yes it is. > is it necessary to generate a new Al+ pseudopotential with occupations > card reading as > nl l occ > 3S 0 2.00 > 3P 1 0.00 > 3D 2 0.00 Not at all. But keep in mind that a calculation for a charged system is a bit difficult to converge, especially with respect to the cell size. best regards -- 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/
