tbtrans error

Asked by zhaohongyuan on 2020-07-25

Dear all,

    I am using siesta4.1-b4 version. I want to calculate I-V curve for my system. My scf and ts-scf calculations were done successfully with transiesta code. An error occurs when I run tbtrans program to extract data.

the screen shows following error:tbt: LHS Green function padding / memory: 715712 / 23.730 MB
tbt: RHS Green function padding / memory: 129600 / 14.787 MB
TT_eigen: Could not calculate eigenvalues.
Intel MKL ERROR: Parameter 3 was incorrect on entry to ZGEBAL.
Intel MKL ERROR: Parameter 4 was incorrect on entry to ZHSEQR.
          -4
TT_eigen: Could not calculate eigenvalues.
Stopping Program from Node: 22
Stopping Program from Node: 22

Could someone help me solve the problem?

Thanks,
Zhao HY

here is my fdf file:
SolutionMethod Transiesta

SystemName Au-ant-Au
SystemLabel Au-ant-Au

NumberOfSpecies 4
%block ChemicalSpeciesLabel
     1 7 N
     2 6 C
     3 1 H
     4 79 Au
%endblock ChemicalSpeciesLabel

K-points
%block kgrid_Monkhorst_Pack
     3 0 0 0.0
     0 3 0 0.0
     0 0 101 0.0
%endblock kgrid_Monkhorst_Pack

NumberOfAtoms 152

LatticeConstant 1.0 Ang
%block LatticeVectors
5.6327720000 0.0000000000 0.0000000000
0.0000000000 10.061763000 0.0000000000
0.0000000000 0.0000000000 44.525000000
%endblock LatticeVectors

AtomicCoordinatesFormat Ang

%block AtomicCoordinatesAndAtomicSpecies
 2.32256 0.19453 2.43139 4
 2.32191 5.22586 2.43162 4
 5.13871 0.19475 2.43167 4
 5.13812 5.22579 2.43175 4
 3.73097 7.74173 2.43184 4
 0.91456 7.74172 2.43185 4
 0.91420 2.71060 2.43239 4
 3.73070 2.71081 2.43244 4
 0.89973 4.34761 4.84703 4
 3.71614 4.34764 4.84728 4
 0.90014 9.37843 4.84732 4
 3.71655 9.37834 4.84773 4
 2.30980 1.83194 4.84832 4
 2.30987 6.86334 4.84852 4
 5.12612 1.83193 4.84852 4
 5.12622 6.86328 4.84881 4
 2.31109 3.47636 7.21295 4
 5.12753 3.47643 7.21301 4
 2.31069 8.50718 7.21359 4
 5.12719 8.50736 7.21365 4
 0.90349 5.99129 7.21494 4
 3.71986 0.96028 7.21506 4
 3.71979 5.99148 7.21522 4
 0.90349 0.96045 7.21529 4
 2.31542 0.07164 9.58553 4
 3.72449 2.58723 9.58591 4
 5.13210 5.10321 9.58593 4
 0.90801 2.58701 9.58606 4
 5.13151 0.07179 9.58613 4
 2.31580 5.10269 9.58620 4
 0.90783 7.61753 9.58657 4
 3.72439 7.61784 9.58709 4
 0.90230 9.26995 11.94980 4
 3.71926 4.23957 11.95075 4
 0.90243 4.24011 11.95082 4
 3.71862 9.26995 11.95206 4
 2.31107 1.72422 11.95269 4
 5.12722 1.72432 11.95285 4
 2.31051 6.75518 11.95363 4
 5.12725 6.75542 11.95615 4
 2.30174 3.37614 14.37669 4
 5.11825 3.37646 14.37758 4
 2.30126 8.40683 14.37819 4
 3.70884 5.89167 14.37910 4
 0.89405 0.86009 14.37936 4
 3.71030 0.86028 14.38147 4
 5.11826 8.40714 14.38256 4
 0.89224 5.89078 14.38540 4
 1.84346 4.92324 16.21251 3
 0.78940 9.99012 16.23389 3
 3.60290 6.50676 16.64791 3
 4.63579 1.47272 16.73623 3
 1.64627 4.83329 17.24060 1
 1.02549 9.91495 17.25464 1
 1.90245 9.44218 17.46455 3
 0.77792 4.35524 17.47476 3
 3.22293 6.61422 17.70132 2
 5.05180 1.59146 17.77344 2
 2.13139 5.78176 18.13639 2
 0.55164 0.79376 18.16365 2
 4.63491 8.13171 18.23606 3
 3.61272 3.06078 18.36809 3
 3.79310 7.52042 18.58425 2
 4.48565 2.47685 18.68217 2
 1.64012 5.92101 19.47368 2
 1.09517 0.95711 19.47755 2
 1.96489 0.36643 19.78582 3
 0.80453 5.30047 19.81838 3
 3.31766 7.67809 19.96852 2
 5.00649 2.64758 20.04739 2
 2.20611 6.85319 20.40980 2
 0.53535 1.86920 20.43783 2
 4.72285 9.21601 20.53621 3
 3.55526 4.11374 20.68595 3
 3.88556 8.59836 20.88443 2
 4.43304 3.53404 20.99456 2
 1.72919 7.00369 21.76887 2
 1.06666 2.04462 21.77343 2
 1.94764 1.46864 22.07967 3
 0.89158 6.38606 22.11680 3
 3.40181 8.75608 22.24060 2
 4.96014 3.70412 22.33269 2
 2.29936 7.92502 22.68668 2
 0.49406 2.93549 22.72178 2
 4.77737 0.27687 22.81232 3
 3.52014 5.19796 22.98015 3
 3.95390 9.70731 23.16784 2
 4.39300 4.61378 23.29260 2
 1.06773 3.16376 24.00824 2
 1.82717 8.06212 24.02612 2
 1.96483 2.61284 24.29913 3
 0.98300 7.44821 24.34813 3
 3.48510 9.79233 24.47638 2
 4.99427 4.83348 24.51707 2
 0.53425 4.09252 24.86846 2
 2.40173 8.95017 24.89670 2
 4.65218 1.32449 25.02223 3
 3.75224 6.37036 25.12288 3
 4.05370 0.58437 25.37972 1
 4.41105 5.67422 25.47572 1
 1.00473 4.27182 25.84051 3
 2.03379 9.04025 25.92283 3
 5.03785 6.06570 26.18206 3
 3.53168 0.83510 26.21657 3
 2.32256 0.19453 28.13959 4
 2.32191 5.22586 28.13982 4
 5.13871 0.19475 28.13987 4
 5.13812 5.22579 28.13995 4
 3.73097 7.74173 28.14004 4
 0.91456 7.74172 28.14005 4
 0.91420 2.71060 28.14059 4
 3.73070 2.71081 28.14064 4
 0.89973 4.34761 30.55523 4
 3.71614 4.34764 30.55548 4
 0.90014 9.37843 30.55552 4
 3.71655 9.37834 30.55593 4
 2.30980 1.83194 30.55652 4
 2.30987 6.86334 30.55672 4
 5.12612 1.83193 30.55672 4
 5.12622 6.86328 30.55702 4
 2.31109 3.47636 32.92115 4
 5.12753 3.47643 32.92122 4
 2.31069 8.50718 32.92179 4
 5.12719 8.50736 32.92186 4
 0.90349 5.99129 32.92315 4
 3.71986 0.96028 32.92327 4
 3.71979 5.99148 32.92342 4
 0.90349 0.96045 32.92350 4
 2.31542 0.07164 35.29373 4
 3.72449 2.58723 35.29411 4
 5.13210 5.10321 35.29414 4
 0.90801 2.58701 35.29426 4
 5.13151 0.07179 35.29434 4
 2.31580 5.10269 35.29441 4
 0.90783 7.61753 35.29477 4
 3.72439 7.61784 35.29529 4
 0.90230 9.26995 37.65801 4
 3.71926 4.23957 37.65895 4
 0.90243 4.24011 37.65902 4
 3.71862 9.26995 37.66026 4
 2.31107 1.72422 37.66089 4
 5.12722 1.72432 37.66105 4
 2.31051 6.75518 37.66183 4
 5.12725 6.75542 37.66435 4
 2.30174 3.37614 40.08489 4
 5.11825 3.37646 40.08578 4
 2.30126 8.40683 40.08640 4
 3.70884 5.89167 40.08730 4
 0.89405 0.86009 40.08757 4
 3.71030 0.86028 40.08968 4
 5.11826 8.40714 40.09077 4
 0.89224 5.89078 40.09361 4
%endblock AtomicCoordinatesAndAtomicSpecies

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

TS.SolutionMethod btd
TS.SCF.Initialize diagon
# TS.Analyze .true.
TS.BTD.Optimize speed
TS.Poisson ramp-central
TS.Hartree.Fix plane

MeshCutoff 250. Ry
XC.functional GGA
XC.authors PBE
SolutionMethod transiesta

ElectronicTemperature 300 K
OccupationFunction FD

MaxSCFIterations 200
DM.MixingWeight 0.1
DM.Tolerance 0.001
DM.NumberPulay 6
DM.UseSaveDM .true.
DM.MixSCF1 .true.

MD.NumCGSteps 0

WriteMullikenPop 1
WriteForces T
SaveHS T

TS.Voltage 1.00000 eV

TS.Elecs.Neglect.Principal .true.

%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-elec.TSHS
  chem-pot Left
  semi-inf-dir -a3
  elec-pos begin 1
# used-atoms 24
%endblock TS.Elec.Left

%block TS.Elec.Right
  HS ./right-elec.TSHS
  chem-pot Right
  semi-inf-dir +a3
  elec-pos end -1
# used-atoms 24
%endblock TS.Elec.Right

TS.Contours.Eq.Pole 2.50000 eV
%block TS.Contour.c-Left
  part circle
   from -40.00000 eV + V/2 to -10. kT + V/2
    points 25
     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 -40.00000 eV - V/2 to -10. kT - V/2
    points 25
     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 9
TBT.Elecs.Eta 0.0000000000 eV
TBT.Voltage 1.0eV

%block TBT.Contours
  neq
%endblock TBT.Contours

%block TBT.Contour.neq
  part line
   from -5.00000 eV to 5.00000 eV
    delta 0.03922 eV
     method mid-rule
%endblock TBT.Contour.neq

TS.BTD.Pivot atom+rev-PCG+Left
TBT.DOS.A .true.
TBT.Current.Orb .true.
TBT.Projs.Current.Orb .true.
TBT.Spin all

Question information

Language:
English Edit question
Status:
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For:
Siesta Edit question
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Last query:
2020-07-25
Last reply:
2020-08-09
Launchpad Janitor (janitor) said : #1

This question was expired because it remained in the 'Open' state without activity for the last 15 days.