Author Topic: Computational time approximation for 192 atom Transport devise  (Read 1890 times)

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Offline ao2207

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I created a transport device with two equal electrode and scattering region. the electrode has 72 atom and the scattering region has 114 atom. I use DFT calculator and 6*6*6 K points with 200 rydberg mesh cut-off.  this is three days that i ran the job on a 48 cor cluster but my calculation didn't converged yet. I also selected I-v curve , current density and transmission spectrum on analysis tab. can anyone help me about this situation and tell me an approximation about the simulation time needed for my device.

Offline Jess Wellendorff

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Re: Computational time approximation for 192 atom Transport devise
« Reply #1 on: January 19, 2018, 15:27 »
Would be much easier to help you if you attach the ATK Python script that you are running, and the current log file.