[Pw_forum] How to calculate the isotope effect

[Lorenzo Paulatto]

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/