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maximum no atom
Posted: Wed May 11, 2011 6:17 am
by Amal Giri
Respected All,
Is there any limit in maximum no of atoms a supercell can have in abinit?
Best Regards
Re: maximum no atom
Posted: Wed May 11, 2011 10:17 am
by david.waroquiers
Hello,
To my knowledge, there is no such limit but you will see that going beyond a few tens of atoms with acceptable parameters and you need large computational time to get your results (the computational time is not linear with the size of the system, at the very best, it is proportional to NlogN but usually at least N^2 depending on what you are interested in)
David