On Wed, August 5, 2009 12:38, vamsi kv wrote: > 1. Can i print the chargedensity information after every iteration in the > scf or relax calculation? or can we know waht is the initial charge > density gues and how it changes during the simulation.
Not without modifying the code; I wouldn't take too much effort to program it, but you'll need a good reason if you wish someone to do it for free ;-). The initial charge density is a superposition of atomic charge densities (as defined in the pseudopotential file), if necessary renormalized (in Fourier space, e.g. rescaling the G=0 component) > 2. What is bonding chargedensity? The fraction of charge density that cannot be assigned to a specific atom. It is an ill defined quantity in plane-wave based codes (such as quantum-espresso). Actually I think it is an ill defined quantity in every code, although it helps chemical intuition. Computing maximally-localized Wannier functions, to see which are centered far off the ions, is probably more meaningful. 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/
