Re: [SIESTA-L] Transmission problem

Hi Raha, How do you define what is correct for your transmission? Are you trying to reproduce a certain literature result? Spike peaks in transmission is quite common for single molecule junctions since the Dos of these junctions would be spikes. Regards Aaron Sent from my Samsung device

Re: [SIESTA-L] Transmission problem

Perhaps your system hasn't converged? 2016-05-21 22:29 GMT+02:00 Raha khalili : > Dear All, > > I am trying to find the transmission of a single molecule junction by > using Transiesta but the final result doesn't seem to be correct with many > spike-like peaks. > > Here are attached my input fil

[SIESTA-L] Transmission problem

Dear All, I am trying to find the transmission of a single molecule junction by using Transiesta but the final result doesn't seem to be correct with many spike-like peaks. Here are attached my input files and final T results. Any help will be really appreciated. kind regards, Raha -- Khadije

Re: [SIESTA-L] Simulating graphene ripples using siesta MD

Hi Zara, There is essentially no limitations on the number of atoms in an AIMD simulation, as far as the code you use is efficiently parallelized and you have access to proper computational resources. There is no classical MD simulation involved in the paper. Best, Pouya - Original Messag