Messages

1

General Questions and Answers / Gamma-point sampling result

« on: January 23, 2018, 03:36 »

Is it true that the Gamma-point sampling result is more reliable for larger supercells?
I want to calculate transmission spectrum and I-V for a supper cell containing 350 atom. Can I use Gamma Point sampling to reduce computational cost?

2

General Questions and Answers / Computational time approximation for 192 atom Transport devise

« 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.

3

General Questions and Answers / Finding potential for ATK-ForceField

« on: January 5, 2018, 22:12 »

I want to Generating Germanium telluride amorphous structures by using classical Molecular dynamics but i couldn't find the proper force field for these material. It would be really appreciate if anyone help me to find and add this force field to my ATK software ?