I redid the calculation of transmission spectrum and I-V curve illustrated in Fig2 and Fig4 in ' Comp. Mat. Sci. 27, 151 (2003) '
The parameter setting is followed by tutorial 'Molecular Devices' except for k-point sampling. I set (1,1,50) instead of (3,3,50).
As we calculated I-V curve of DTB device, our result couldn't match the result in paper at voltage higher than 4 Volt.
I guessed it due to iteration tolerance because I reduced iteration tolerance to 0.05 at higher bias. However, I didn't found
the exact problem, so I need some advises from you.
thanks you