Siesta

error in transiesta calculations with siesta-4.1

Asked by Gurvinder on 2018-05-19

Hello
When I run transiesta calculations for example of 1D carbon chain example listed in paper https://doi.org/10.1016/j.cpc.2016.09.022, it's showing following error in scf

iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
ts-scf: 1 -2585.194671 -2585.194499 -2585.194499 0.000007 -6.920538 0.000195
timer: Routine,Calls,Time,% = TS 1 0.313 9.91
ts-err-D: ij( 82, 82), M = 1.3740 , ew = -.29756E-2, em = -.58238E-2. avg_m = 0.40435E-06
ts-err-E: ij( 82, 82), M = -7.5571 , ew = 0.39628E-2, em = 0.77560E-2. avg_m = 0.14251E-05
ts-w-q: qP1 qP2
ts-w-q: 18.640 18.649
ts-q: D E1 C1 E2 C2 dQ
ts-q: 34.559 14.641 1.367 14.641 1.362 -5.229E-2
ts-Vha: 0.16661E+00 eV
ts-scf: 2 -2585.177379 -2585.186046 -2585.186046 0.000547 -6.920538 0.015757
ts-err-D: ij( 82, 82), M = 1.3740 , ew = -.29711E-2, em = -.58209E-2. avg_m = 0.40609E-06
ts-err-E: ij( 82, 82), M = -7.5574 , ew = 0.39573E-2, em = 0.77530E-2. avg_m = 0.14250E-05
ts-w-q: qP1 qP2
ts-w-q: 18.640 18.650
ts-q: D E1 C1 E2 C2 dQ
ts-q: 34.560 14.641 1.367 14.641 1.362 -5.106E-2
ts-Vha: 0.16511E+00 eV
ts-scf: 3 -2585.202994 -2585.194423 -2585.194423 0.000543 -6.920538 0.000099
ts-err-D: ij( 82, 82), M = 1.3740 , ew = -.29712E-2, em = -.58210E-2. avg_m = 0.40607E-06
ts-err-E: ij( 82, 82), M = -7.5574 , ew = 0.39574E-2, em = 0.77531E-2. avg_m = 0.14250E-05
ts-w-q: qP1 qP2
ts-w-q: 18.640 18.650
ts-q: D E1 C1 E2 C2 dQ
ts-q: 34.560 14.641 1.367 14.641 1.362 -5.107E-2
ts-Vha: 0.16512E+00 eV
ts-scf: 4 -2585.194296 -2585.194360 -2585.194360 0.000003 -6.920538 0.000022
ts-err-D: ij( 82, 82), M = 1.3740 , ew = -.29713E-2, em = -.58210E-2. avg_m = 0.40607E-06
ts-err-E: ij( 82, 82), M = -7.5574 , ew = 0.39575E-2, em = 0.77532E-2. avg_m = 0.14251E-05
ts-w-q: qP1 qP2
ts-w-q: 18.640 18.650
ts-q: D E1 C1 E2 C2 dQ
ts-q: 34.560 14.641 1.367 14.641 1.362 -5.107E-2
ts-Vha: 0.16512E+00 eV
ts-scf: 5 -2585.194305 -2585.194333 -2585.194333 0.000001 -6.920538 0.000010

What does it mean ?

input file used
#################
SystemLabel chain

NumberOfAtoms 17
NumberOfSpecies 1
LatticeConstant 1.0 Ang
AtomicCoordinatesFormat Ang
%block LatticeVectors
     12.000 0.0000 0.0000
     0.0000 12.0000 0.0000
     0.0000 0.0000 24.5
%endblock LatticeVectors

%block AtomicCoordinatesAndAtomicSpecies
  6.0 6.0 0.0 1
  6.0 6.0 1.3 1
  6.0 6.0 2.6 1
  6.0 6.0 3.9 1
  6.0 6.0 5.2 1
  6.0 6.0 6.5 1
  6.0 6.0 7.8 1
  6.0 6.0 9.1 1
  6.0 6.0 11.6 1
  6.0 6.0 14.1 1
  6.0 6.0 15.4 1
  6.0 6.0 16.7 1
  6.0 6.0 18.0 1
  6.0 6.0 19.3 1
  6.0 6.0 20.6 1
  6.0 6.0 21.9 1
  6.0 6.0 23.2 1
%endblock AtomicCoordinatesAndAtomicSpecies

NumberOfSpecies 1

%block kgrid_Monkhorst_Pack
      1 0 0 0.0
      0 1 0 0.0
      0 0 50 0.0
%endblock kgrid_Monkhorst_Pack

%block ChemicalSpeciesLabel
1 6 C
%endblock ChemicalSpeciesLabel
%block PS.Lmax
C 2
%endblock

PAO.BasisType split
PAO.BasisSize SZP
PAO.SplitNorm 0.15
PAO.EnergyShift 275 meV

MeshCutoff 250. Ry
XC.functional LDA
XC.authors PZ
SolutionMethod transiesta

ElectronicTemperature 300 K
OccupationFunction FD

MinSCFIterations 3
MaxSCFIterations 200
DM.MixingWeight 0.05
DM.Tolerance 0.000001
DM.NumberPulay 6
DM.UseSaveDM .true.
DM.MixSCF1 .true.

MD.NumCGSteps 0

WriteMullikenPop 1
WriteDM T
WriteBands F
WriteKBands F
WriteCoorInitial F
WriteMDhistory F
WriteWaveFunctions F
WriteCoorXmol F
WriteForces T
SaveHS T

# Transiesta options
%block TS.kgrid_monkhorst_pack
1 0 0 0.
0 1 0 0.
0 0 1 0.
%endblock
TS.BTD.Pivot atom+Right

TS.Voltage -.2 eV
TS.ElectronicTemperature 3000 k

%block TS.ChemPots
high
low
%endblock TS.ChemPots

%block TS.ChemPot.high
  mu V/2
  contour.eq
    begin
      C-high
      T-high
    end
%endblock TS.ChemPot.high
%block TS.ChemPot.low
  mu -V/2
  contour.eq
    begin
      C-low
      T-low
    end
    Temp 300 k
%endblock TS.ChemPot.low

TS.Contours.Eq.Pole -2.5 eV

TS.Contours.Eq.Pole.N 12

%block TS.Contour.C-high
  part circle
   from -23. eV +V/2 to -10. kT +V/2
     points 58
      method g-legendre
%endblock TS.Contour.C-high

%block TS.Contour.T-high
  part tail
   from prev to inf
     points 6
      method g-fermi
%endblock TS.Contour.T-high
%block TS.Contour.C-low
  part circle
   from -23. eV -V/2 to -10 kT -V/2
     points 58
      method g-legendre
%endblock TS.Contour.C-low
%block TS.Contour.T-low
  part tail
   from prev to inf
     points 6
      method g-fermi
%endblock TS.Contour.T-low

TS.Contours.nEq.Eta 0.0001 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 0.005 eV
     method mid-rule
%endblock TS.Contour.nEq.neq

%block TS.Elecs
Left
Right
%endblock TS.Elecs

%block TS.Elec.Left
  TSHS ../elec-z/elec-z.TSHS
  chemical-potential high
  semi-inf-direction -a3
  electrode-position 1
%endblock TS.Elec.Left
%block TS.Elec.Right
  TSHS ../elec-z/elec-z.TSHS
  chemical-potential low
  semi-inf-direction +a3
  electrode-position end -1
%endblock TS.Elec.Right

# TBtrans allows k-points along self-energy directions
# when using mis-aligned electrodes.
# Hence you MUST specify the k-grid
%block TBT.k
diag 1 1 30
%endblock
TBT.DOS.A T
TBT.DOS.Gf T

%block TBT.Contours
    line
%endblock TBT.Contours
%block TBT.Contour.line
  part line
     from -5 eV to 5 eV
      delta 0.001 eV
        method mid-rule
%endblock TBT.Contour.line