[SIESTA-L] Molecular Dynamics In siesta

Dear Siesta Users, I would be grateful if somebody could point out to me when to use the molecular dynamics as implemented in siesta. As a first assumption from the papers which have reported results using ab-initio MD with siesta, i get the impression that this would be useful for for systems wh

[SIESTA-L]

Dear List I did a FC run with BornCharge for a nanowire and find these values for the polarization in the output: siesta: Macroscopic polarization per unit cell (a.u.): siesta: Along the lattice vectors 70.675790 70.675777 229.633661 siesta: Along cartesian directions70.675715 70.