nedo... at gmail.com
Fri Dec 12 03:29:45 CET 2014
A general question. Let's say I have a crystal structure, and I would like
to see any structural modification as a result of ionization. For
simplicity, let this be +1 [electron charge] per cell. Is it sufficient to
simply set 1 in CHARGE and then let the simulation decide what the overall
effect is distribution-wise, etc?
If so, does CHARGE accept negative values as well? Also, what if I want the
charge to be 1, but within a system of many cells? Say, I have a 4 x 4 x 4
system, but I want the* total *charge to be 1, i.e. 1/64 per unit cell.
Will it be multiplied according to the repetition count, or will it stay 1?
Or do I need to specify it somehow for a particular cell?
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