Dear all:
I'm trying to get the I-V curve and Transmission spectrum of a geometry optimized carbon nanotube, but the electron transport calculation of dmol3 can not run.
Here is my step.First,build a pristine periodic carbon nanotube as electrode by the button"cleave electrode". Then,select "transport device" to insert the optimized nanotube.I have read the chapter "setting up" many times in help documents,and the example in tutorials run sucessfully.
PS:The model can be calculated by DFTB+,but always get failed finally.(SCC not converge)
So, WHY?
Thanks for your attention
I'm trying to get the I-V curve and Transmission spectrum of a geometry optimized carbon nanotube, but the electron transport calculation of dmol3 can not run.
Here is my step.First,build a pristine periodic carbon nanotube as electrode by the button"cleave electrode". Then,select "transport device" to insert the optimized nanotube.I have read the chapter "setting up" many times in help documents,and the example in tutorials run sucessfully.
PS:The model can be calculated by DFTB+,but always get failed finally.(SCC not converge)
So, WHY?
Thanks for your attention
