Forces in generate

[chooj...@gmail.com]

Hello

I have 2 question about the format of xsf. Always need the three components of the Cartesian force vector? . Because i have some calculates without those, just the position of the atoms and the energy.

and the other is, if in some part in the process of generate, used the forces. why is necessary for this process?

thanks for your answers

Christian Rodriguez

[Nongnuch Artrith]

Dear Christian,

Indeed, the current aenet version does not use the atomic forces for training, and so you can safely set the force components to zero (they still have to be present, though).  Note that we are currently working on a method for force training, and this is the reason why aenet's XSF format already stores force information.

Best,
Nong

[chooj...@gmail.com]

Dear Nong

Thank you so much for you help!!!

Best

Christian Rodriguez