Author Topic: How much vacuum neccesary  (Read 1654 times)

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Offline ams_nanolab

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How much vacuum neccesary
« on: July 20, 2015, 16:01 »
Is a 10 Angstrom vacuum on both sides (top and bottom each) sufficeint to simulate multi-layer MoS2 (or other similar structures) if a k-point setting of 9x9x2is employed?

Offline Anders Blom

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Re: How much vacuum neccesary
« Reply #1 on: July 20, 2015, 17:16 »
Sounds a bit on the small side, I'd use 20 at least, and maybe 30 to be on the safe side. This is not dependent on the k-point sampling, but does depend on the basis set used, plus you need to have enough vacuum to screen the electrostatic effects. Notably, in ATK vacuum is not "expensive" (as it is in a plane-wave code), provided you use the FFT or FFT2D solvers.

Offline ams_nanolab

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Re: How much vacuum neccesary
« Reply #2 on: July 27, 2015, 15:27 »
Okay... thanks