Please see this question on matter modelling:
https://urldefense.com/v3/__https://mattermodeling.stackexchange.com/questions/9424/tbt-transiesta-calculation-error__;!!D9dNQwwGXtA!Q0B4ku0Ggr5WGLRlqQanAhMDQgCsmcwv4nk4V4yVTmXyu0RdrGo-Nwh_WVdR97nasmLA7ityvqMRA22Sjg$
Den tirs. 21. mar. 2023 kl.
Hello SIESTA users,
I found that this is due to choice of PAO.EnergyShift, the work
function value is very sensitive to the selection of this parameter.
With PAO.EnergyShift = 0.02 Ry I get 3.5 eV. With PAO.EnergyShift =
0.001 Ry, I get 5.1eV.
I know that the role of this parameter is
