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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