On Fri, October 16, 2009 05:03, loc duong ding wrote: > I am trying to consider effect of isotope.?How can I?get the PP of > isotope (ex.?O(16) and?O(17))?
Dear Ioc Duong, different isotopes share the same electronic wavefunctions, well there is an effect because of non point-like nucleus, but you can ignore it safely. On of the most isotope effect is breaking the symmetry, to achieve this you can define 2 different atomic species for Oxygen: ATOMIC_SPECIES O16 16.00 O.pbe.blah.UPF O17 17.00 O.pbe.blah.UPF and then use them appropriately in the structure. The number between the species identifier and the pseudopotential file is the nuclear mass! 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/