Hello Ziba As far as I understand the k points of electrode and scattering have to be the same which you have not done. Make sure of being consistent between electrode and scattering calculations in everything Good luck El abed
Sent from my iPhone On 21 Jan 2020, at 8:01 am, Ziba Torkashvand <[email protected]<mailto:[email protected]>> wrote: Hello everybody I want to do a transiesta calculation with Siesta 4.1-b4. In my device, two bulk electrodes are on the top of a monolayer hexagonal system. The transport direction is in z direction so the electrode direction is y. I have used kpoint sampling 1 0 0 0 20 0 0 0 40 for the electrodes and 1 0 0 0 1 0 0 0 40 for the scattering region but I receive the error transiesta: k-grid: Number of Green function k-points = 20 transiesta: k-grid: Supercell and displacements transiesta: k-grid: 1 0 0 0.000 transiesta: k-grid: 0 1 0 0.000 transiesta: k-grid: 0 0 40 0.500 Erroneous electrode setup, check out-put Stopping Program from Node: 0 ERROR: Electrode: elecl Electrode direction = 3 Projected direction = 3 |elec_cell(:, 3) . cell(:,3)| - 1 = -.1249E-03 Erroneous electrode setup, check out-put Stopping Program from Node: 0 application called MPI_Abort(comm=0x84000000, 1) - process 0 [unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1 : system msg for write_line failure : Bad file descriptor and here is some part of my input block TS.Elec.elecl TSHS ./elecl.TSHS chem-pot Left semi-inf-dir +a2 elec-pos begin 1 used-atoms 54 %endblock TS.Elec.elecl %block TS.Elec.elecr TSHS ./elecr.TSHS chem-pot Right semi-inf-dir +a2 elec-pos end -1 used-atoms 54 %endblock TS.Elec.elecr any suggestions for my problem would be kindly appreciated. Thanks in advance Ziba Torkashvand [Mailtrack] <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&;> Sender notified by Mailtrack<https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&;> 01/20/20, 12:52:58 PM -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
