On Wed, 26 Aug 2015 23:34:26 +0000 somy sheik <[email protected]> wrote:
> Can I optimize the geometry or minimize the energy without using > pseudo potentials? (The only data that I have are coordinates in x, y > and z or interactions between basepairs) if yes how the data file > looks like? and what is the equation of energy that siesta uses to > minimize the energy? Thanks I think you do not fully understand the concept of a pseudopotential. Look here: https://en.wikipedia.org/wiki/Pseudopotential, or better consult some computational physics handbook. I'm not sute I understand the second part of your question either, but SIESTA uses Conjugate Gradient method to optimize the energy. Groeten - Regards - Pozdrowienia, Bartek
