Hi, Sorry, I don't understand your response. I referred to the lattice vectors in the two calculations not being parallel. It is not due to your k-point samplings.
Den ons. 22. jan. 2020 kl. 22.01 skrev Ziba Torkashvand < [email protected]>: > Actually, I just have two electrodes (in the y-direction) and both of them > are perpendicular to the device region (in the z-direction). As I see in > the example of Au 111 it has the largest kpoint along the semi-infinite > direction of electrodes for the electrode run (2 2 10) which in my work is > in the y-direction and (2 2 2) for the device region. Also, I have tried (2 > 20 2) for the electrode run and (2 2 2) for the scattering region but again > I have received an error. > > Thanks > > [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&;> > 01/22/20, > 11:15:34 AM > > On Wed, Jan 22, 2020 at 6:01 AM Nick Papior <[email protected]> wrote: > >> Hi, >> >> Your 3rd electrode and device lattice vector are not parallel. Please >> make sure they are parallel. :) >> >> Den man. 20. jan. 2020 kl. 22.04 skrev Ziba Torkashvand < >> [email protected]>: >> >>> 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/) >>> >> >> >> -- >> Kind regards Nick >> >> -- >> 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/) > -- Kind regards Nick
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
