Charged crystal

Alex nedo... at gmail.com
Fri Dec 12 03:29:45 CET 2014


Hi all,

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?

Thanks,

Alex

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