QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: lihong on August 13, 2010, 09:27
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I would like to know the maximum number of the atoms can the ATK calculate the transmission spectrum?
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Please don't make polls.
This depends so much on the particulars that it's basically impossible to just provide a number. We have performed calculations with over 1,000 atoms, but if you crank up the k-points, use maximum basis set, include d-electron, with a big mesh-cut off, the number decreases, of course.
And, not least: it depends on the RAM on the computer. If you have less than 4 Gb, don't expect too much. If you have more, you need to run a 64-bit edition of ATK to take advantage of it, but naturally this increases the simulation size.
For a general number, that somehow indicates the capabilities, think 500 atoms. But, as mentioned, this number can easily be both 2x and 1/2 depending on the conditions.
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In the program coding of ATK, the dynamic memory allocation was adopted. As mentioned by AB, the maximum number of the atoms that can be treated by ATK depends on the performance of the available computer resource.