hi , i am sorry i can't able to reply right answer but i need some help. in your above k grid block 0.000, 0.000,and 0.50 indicate which parameter or what are their meanings.
On Tue, Jan 21, 2020 at 2:00 AM Ziba Torkashvand <[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 > > > [image: 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/)
