Dear all, a colleague of mine has brought me to the attention of this bug. Bug occurs when: 1) You perform a transiesta calculation with k-points. 2) You perform a tbtrans calculation ONLY at the gamma point.
The Hamiltonian for the device region will in the above case be wrong, hence the transmission and DOS will be wrong. I am very sorry for this. To be explicit: 1) Calculate transiesta with: %block kgrid_monkhorst_pack 2 0 0 0 2 0 0 0 2 %endblock kgrid_monkhorst_pack 2) Calculate tbtrans with %block kgrid_monkhorst_pack 1 0 0 0 1 0 0 0 1 %endblock kgrid_monkhorst_pack Please find a corrected source on the website (it is updated today the 15 of November). Please check your calculations if the above applies to your system and report back if any problems occur. Kind regards Nick
