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

Question information

Language:
English Edit question
Status:
Answered
For:
Siesta Edit question
Assignee:
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Last query:
2018-05-19
Last reply:
2018-05-21
Nick Papior (nickpapior) said : #1

Where does it state there is an error?

The output looks perfectly fine to me.

Can you help with this problem?

Provide an answer of your own, or ask Gurvinder for more information if necessary.

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