Hi Christian, As you suggest I check the energy contour options, I don't change anything > but: > This error appear only when the bias is 0.01 eV (at least in my > system). Originally the run was from a sequence of bias. Starting from > 0.0001 eV to 0.1 eV. All of these run don't complain except the one > with bias equal to 0.01 eV. >
There are two things here: i) Changing the bias means changing the energy contour, so you can only use a previously generated .GF file if you have the same electrode, same number of contour points and the same bias. Basically it means having the Green's functions calculated at the same energy points. ii) You are starting with pretty small biases, in fact TranSIESTA will only consider that you have a bias for values > 0.001 eV. Bellow that it will consider V=0 (although in the output you'll still find a printed value different from 0 ....). I don't know if you are using such small values due to convergence problems ... but I think the differences you'll get when comparing results for such small values may be due more to "numerical noise" than anything. > I check starting from scratch for this bias and I get exactly the same > error! > Starting from scratch means erasing any .GF file ? If so, then I don't see what could be leading to the problem you are having ... Have you run other tests (for example the ones in the Tests/transiesta directory) ? Best wishes, Frederico.
