Charged crystal

Alex nedo... at gmail.com
Fri Dec 12 02:29:45 UTC 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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20141211/f2801f64/attachment.htm>


More information about the CP2K-user mailing list