Hi Rayan Quick question what is the transport direction? I feel there are some essential blocks missing. Those are generally required for a TranSIESTA and TbTrans calculation. Good luck!
%block TS.ChemPots Left Right %endblock TS.ChemPots %block TS.ChemPot.Left mu V/2 contour.eq begin c-Left t-Left end %endblock TS.ChemPot.Left %block TS.ChemPot.Right mu -V/2 contour.eq begin c-Right t-Right end %endblock TS.ChemPot.Right TS.Elecs.Bulk true TS.Elecs.DM.Update cross-terms TS.Elecs.GF.ReUse true %block TS.Elecs Left Right %endblock TS.Elecs %block TS.Elec.Left HS ./left.TSHS chem-pot Left semi-inf-dir -a2 elec-pos begin 1 used-atoms 63 %endblock TS.Elec.Left %block TS.Elec.Right HS ./right.TSHS chem-pot Right semi-inf-dir +a2 elec-pos end -1 used-atoms 63 %endblock TS.Elec.Right TS.Contours.Eq.Pole 2.50000 eV %block TS.Contour.c-Left part circle from -999.99893 eV + V/2 to -10. kT + V/2 points 50 method g-legendre %endblock TS.Contour.c-Left %block TS.Contour.t-Left part tail from prev to inf points 10 method g-fermi %endblock TS.Contour.t-Left %block TS.Contour.c-Right part circle from -999.99893 eV - V/2 to -10. kT - V/2 points 50 method g-legendre %endblock TS.Contour.c-Right %block TS.Contour.t-Right part tail from prev to inf points 10 method g-fermi %endblock TS.Contour.t-Right TS.Elecs.Eta 0.0001000000 eV %block TS.Contours.nEq neq %endblock TS.Contours.nEq %block TS.Contour.nEq.neq part line from -|V|/2 - 5 kT to |V|/2 + 5 kT delta 0.01 eV method mid-rule %endblock TS.Contour.nEq.neq # TBtrans options TBT.T.Eig 5 TBT.Elecs.Eta 0.0000136058 eV %block TBT.Contours neq %endblock TBT.Contours %block TBT.Contour.neq part line from -2.00000 eV to 2.00000 eV delta 0.00800 eV method mid-rule %endblock TBT.Contour.neq TBT.DOS.A.All true TBT.CDF.MPI true TS.Voltage 0.0 eV El-abed Haidar | Doctor of Philosophy (Science) Condensed Matter Theory (CMT) Group| School of Physics THE UNIVERSITY OF SYDNEY | NSW | 2006 From: rayan moukhadder<mailto:rayanroro321...@gmail.com> Sent: Monday, 15 June 2020 6:04 AM To: siesta-l@uam.es<mailto:siesta-l@uam.es> Subject: [SIESTA-L] [***Posible SPAM***]Sin Asunto/Subject is blank Dear all, I am a phd student and I am new to siesta , I am doing a Transiesta calculation for a system that consist of two graphene sheets sandwiching three cobalt atoms, as the electrode calculation is successfully done, the SCF iterations in SR calculation are not converging where my input file is SystemName SR.Co SystemLabel SR.Co NumberOfAtoms 131 NumberOfSpecies 2 %block ChemicalSpeciesLabel 1 6 C 2 27 Co %endblock ChemicalSpeciesLabel PAO.BasisSize SZP PAO.EnergyShift 0.05 Ry PAO.SplitNorm 0.2 ================================================== ================================================== # K-points %block kgrid_Monkhorst_Pack 1 0 0 0.0 0 1 0 0.0 0 0 1 0.5 %endblock Kgrid_Monkhorst_Pack ================================================== ================================================== # UNIT CELL AND ATOMIC POSITIONS # UNIT CELL LatticeConstant 1.00 Ang %block LatticeVectors 17.016 0.000 0.000 0.000 9.824 0.000 0.000 0.0000 14.000 %endblock LatticeVectors AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies 0.000 0.000 0.000 1 1.418 0.000 0.000 1 2.127 1.228 0.000 1 3.545 1.228 0.000 1 4.254 0.000 0.000 1 5.672 0.000 0.000 1 6.381 1.228 0.000 1 7.799 1.228 0.000 1 8.508 0.000 0.000 1 9.926 0.000 0.000 1 10.635 1.228 0.000 1 12.053 1.228 0.000 1 12.762 0.000 0.000 1 14.180 0.000 0.000 1 14.889 1.228 0.000 1 16.304 1.228 0.000 1 0.000 2.456 0.000 1 1.418 2.456 0.000 1 2.127 3.684 0.000 1 3.545 3.684 0.000 1 4.254 2.456 0.000 1 5.672 2.456 0.000 1 6.381 3.684 0.000 1 7.799 3.684 0.000 1 8.508 2.456 0.000 1 9.926 2.456 0.000 1 10.635 3.684 0.000 1 12.053 3.684 0.000 1 12.762 2.456 0.000 1 14.180 2.456 0.000 1 14.889 3.684 0.000 1 16.307 3.684 0.000 1 0.000 4.912 0.000 1 1.418 4.912 0.000 1 2.127 6.140 0.000 1 3.545 6.140 0.000 1 4.254 4.912 0.000 1 5.672 4.912 0.000 1 6.381 6.140 0.000 1 7.799 6.140 0.000 1 8.508 4.912 0.000 1 9.926 4.912 0.000 1 10.635 6.140 0.000 1 12.053 6.140 0.000 1 12.762 4.912 0.000 1 14.180 4.912 0.000 1 14.889 6.140 0.000 1 16.307 6.140 0.000 1 0.000 7.368 0.000 1 1.418 7.368 0.000 1 2.127 8.596 0.000 1 3.545 8.596 0.000 1 4.254 7.368 0.000 1 5.672 7.368 0.000 1 6.381 8.596 0.000 1 7.799 8.596 0.000 1 8.508 7.368 0.000 1 9.926 7.368 0.000 1 10.635 8.596 0.000 1 12.053 8.596 0.000 1 12.762 7.368 0.000 1 14.180 7.368 0.000 1 14.889 8.596 0.000 1 16.307 8.596 0.000 1 7.0900 4.912 1.400 2 7.0900 4.912 3.900 2 7.0900 4.912 6.400 2 0.000 0.000 7.800 1 1.418 0.000 7.800 1 2.127 1.228 7.800 1 3.545 1.228 7.800 1 4.254 0.000 7.800 1 5.672 0.000 7.800 1 6.381 1.228 7.800 1 7.799 1.228 7.800 1 8.508 0.000 7.800 1 9.926 0.000 7.800 1 10.635 1.228 7.800 1 12.053 1.228 7.800 1 12.762 0.000 7.800 1 14.180 0.000 7.800 1 14.889 1.228 7.800 1 16.304 1.228 7.800 1 0.000 2.456 7.800 1 1.418 2.456 7.800 1 2.127 3.684 7.800 1 3.545 3.684 7.800 1 4.254 2.456 7.800 1 5.672 2.456 7.800 1 6.381 3.684 7.800 1 7.799 3.684 7.800 1 8.508 2.456 7.800 1 9.926 2.456 7.800 1 10.635 3.684 7.800 1 12.053 3.684 7.800 1 12.762 2.456 7.800 1 14.180 2.456 7.800 1 14.889 3.684 7.800 1 16.307 3.684 7.800 1 0.000 4.912 7.800 1 1.418 4.912 7.800 1 2.127 6.140 7.800 1 3.545 6.140 7.800 1 4.254 4.912 7.800 1 5.672 4.912 7.800 1 6.381 6.140 7.800 1 7.799 6.140 7.800 1 8.508 4.912 7.800 1 9.926 4.912 7.800 1 10.635 6.140 7.800 1 12.053 6.140 7.800 1 12.762 4.912 7.800 1 14.180 4.912 7.800 1 14.889 6.140 7.800 1 16.307 6.140 7.800 1 0.000 7.368 7.800 1 1.418 7.368 7.800 1 2.127 8.596 7.800 1 3.545 8.596 7.800 1 4.254 7.368 7.800 1 5.672 7.368 7.800 1 6.381 8.596 7.800 1 7.799 8.596 7.800 1 8.508 7.368 7.800 1 9.926 7.368 7.800 1 10.635 8.596 7.800 1 12.053 8.596 7.800 1 12.762 7.368 7.800 1 14.180 7.368 7.800 1 14.889 8.596 7.800 1 16.307 8.596 7.800 1 %endblock AtomicCoordinatesAndAtomicSpecies # General variables ElectronicTemperature 100 K MeshCutoff 350. Ry xc.functional GGA # Exchange-correlation functional xc.authors PBE SpinPolarized .false. SolutionMethod Transiesta ================================================== ================================================== # SCF variables DM.MixSCF1 T MaxSCFIterations 4000 # Maximum number of SCF iter DM.MixingWeight 0.2 # New DM amount for next SCF cycle DM.Tolerance 0.0009 # Tolerance in maximum difference DM.UseSaveDM true # to use continuation files DM.NumberPulay 5 Diag.DivideAndConquer no Diag.ParallelOverK yes ================================================== ================================================== # MD variables MD.FinalTimeStep 1 MD.TypeOfRun CG MD.NumCGsteps 000 MD.UseSaveXV .true. ================================================== ================================================== # Output variables WriteMullikenPop 1 WriteBands .true. SaveRho .true. SaveDeltaRho .true. SaveHS .true. SaveElectrostaticPotential True SaveTotalPotential no WriteCoorXmol .true. WriteMDXmol .true. WriteMDhistory .false. WriteEigenvalues yes ================================================== ================================================== # Transiesta information # GF OPTIONS TS.ComplexContour.Emin -30.0 eV TS.ComplexContour.NPoles 03 TS.ComplexContour.NCircle 30 TS.ComplexContour.NLine 10 TS.RealContour.Emin -30.0 eV TS.RealContour.Emax 20.0 eV # BIAS OPTIONS TS.biasContour.NumPoints 10 # TS OPTIONS TS.Voltage 0.000000 eV # TBT OPTIONS TS.TBT.Emin -5.0 eV TS.TBT.Emax +5.0 eV TS.TBT.NPoints 100 TS.TBT.NEigen 3 TS.TBT.Eta 0.000001 Ry # Write hamiltonian TS.SaveHS .true. # LEFT ELECTRODE TS.HSFileLeft ./elec.arm.TSHS TS.NumUsedAtomsLeft 64 TS.BufferAtomsLeft 0 # RIGHT ELECTRODE TS.HSFileRight ./elec.arm.TSHS TS.NumUsedAtomsRight 64 TS.BufferAtomsRight 0 UseSaveData true can please anyone help me to know how can i reach convergence knowing that he SCF iterations reached about 300 iteration without showing any sign of convergence. Thanks in advance
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