Hi Yoshi, On Tue, Jun 29, 2010 at 2:47 AM, <[email protected]> wrote:
> Hi Frederico, > > About macroave, the first column refers to the z coordinates axis and the > second column refers to the value of the potential (planar average or > macroscopic average)? > Yes, and for the things I´ve mentioned, you should look at the macroscopic average. > > I used the input(macroave-surface.in) of example folder. > If it that I wrote above is correct, then should I look to the second > column and see if the values are constant at region of the electrode and > the interface? > They should be (essentially) constant at the electrodes. > > Comparing the bias cases of 0.0 and 0.3, I note that the values of the > case 0.0 is more constant than case 0.3(sometimes, varies of 0.4 between > two consecutive points ). Therefore, I must add more unit cell layers of > GNR in the scattering region? > Yes, I think you should try adding more layers. I have never done finite bias simulations with GNR so I don´t know how things should go for these kind of sustems .... > > About the contour option, I increased the value to 30,but the convergence > was not reached. > > About your "PS", I didn't understand. My electrode is shaped by 3 unit > cell of GNR. Do you mean that when i want to increase de ribbon lenght i > can add only one unit cell? If is this, i know. I have included three > whole layers in ribbon(which is the electrode), because I thought it could > guarantee that the interface region would not suffer variation anymore, > but I was wrong. There are any recommendation? I am open to new ideas. > OK, I just wanted to make sure that you knew that you could increase by adding layers of 14 atoms. Best wishes, Frederico.
