QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ao2207 on January 18, 2018, 17:29

Title: Computational time approximation for 192 atom Transport devise
Post by: ao2207 on January 18, 2018, 17:29

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.

Title: Re: Computational time approximation for 192 atom Transport devise
Post by: Jess Wellendorff 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.