10
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METIS ordering support
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* Running on 8 nodes in parallel
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>> Start of run: 2-JUL-2017 22:28:15
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>> Start of run: 5-NOV-2018 11:29:11
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************************
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* WELCOME TO TBtrans *
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************************
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reinit: Reading from standard input
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************************** Dump of input data file ****************************
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SystemName au_111_capacitor
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SystemLabel au_111_capacitor
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==================================================
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==================================================
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%block ChemicalSpeciesLabel
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%endblock ChemicalSpeciesLabel
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PAO.EnergyShift 0.005 Ry
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==================================================
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==================================================
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%block kgrid_Monkhorst_Pack
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%endblock kgrid_Monkhorst_Pack
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==================================================
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==================================================
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LatticeConstant 2.92311 Ang
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1.000000000 0.00000000000 0.0000000000
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0.500000000 0.86602540378 0.0000000000
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0.000000000 0.00000000000 10.6144555530
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%endblock LatticeVectors
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AtomicCoordinatesFormat ScaledCartesian
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%block AtomicCoordinatesAndAtomicSpecies
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0.000000000 0.000000000 0.000000000 1 # A
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0.500000000 0.288675135 0.816496581 1 # B
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0.500000000 -0.288675135 1.632993162 1 # C
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0.000000000 0.000000000 2.449489743 1 # A
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0.500000000 0.288675135 3.265986324 1 # B
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0.500000000 0.288675135 6.531972648 1 # B
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0.500000000 -0.288675135 7.348469229 1 # C
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0.000000000 0.000000000 8.164965810 1 # A
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0.500000000 0.288675135 8.981462391 1 # B
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0.500000000 -0.288675135 9.797958972 1 # C
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%endblock AtomicCoordinatesAndAtomicSpecies
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==================================================
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==================================================
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ElectronicTemperature 100 K
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xc.functional LDA # Exchange-correlation functional
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SolutionMethod Transiesta
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==================================================
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==================================================
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MaxSCFIterations 300 # Maximum number of SCF iter
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DM.MixingWeight 0.03 # New DM amount for next SCF cycle
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DM.Tolerance 1.d-4 # Tolerance in maximum difference
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DM.UseSaveDM true # to use continuation files
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Diag.DivideAndConquer no
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==================================================
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==================================================
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==================================================
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==================================================
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SaveElectrostaticPotential True
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SaveTotalPotential no
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WriteMDhistory .false.
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==================================================
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==================================================
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Diag.ParallelOverK yes
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==================================================
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==================================================
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# Transiesta information
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TS.Voltage 1.00000 eV
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%endblock TS.ChemPots
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%block TS.ChemPot.Left
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%endblock TS.ChemPot.Left
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%block TS.ChemPot.Right
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%endblock TS.ChemPot.Right
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TS.Elecs.DM.Update none
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# This is for testing purposes!
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# DO NOT USE IF YOU DO NOT UNDERSTAND!
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TS.Elecs.Neglect.Principal true
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TS.Elecs.GF.ReUse true
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TSHS ./elec_au_111_abc.TSHS
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%endblock TS.Elec.Left
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TSHS ./elec_au_111_abc.TSHS
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%endblock TS.Elec.Right
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TS.Contours.Eq.Pole 2.50000 eV
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%block TS.Contour.c-Left
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from -40.00000 eV + V/2 to -10. kT + V/2
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%endblock TS.Contour.c-Left
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%block TS.Contour.t-Left
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%endblock TS.Contour.t-Left
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%block TS.Contour.c-Right
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from -40.00000 eV - V/2 to -10. kT - V/2
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%endblock TS.Contour.c-Right
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%block TS.Contour.t-Right
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%endblock TS.Contour.t-Right
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TS.Elecs.Eta 0.0001 eV
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%block TS.Contours.nEq
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%endblock TS.Contours.nEq
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%block TS.Contour.nEq.neq
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from -|V|/2 - 5 kT to |V|/2 + 5 kT
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%endblock TS.Contour.nEq.neq
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TBT.Elecs.Eta 0.0001 eV
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%endblock TBT.Contours
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%block TBT.Contour.neq
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from -0.50000 eV to 0.50000 eV
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%endblock TBT.Contour.neq
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************************** End of input data file *****************************
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reinit: Reading from au_111_capacitor.fdf
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reinit: -----------------------------------------------------------------------
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reinit: System Name: au_111_capacitor
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tbt: Saving DOS from Green function = F
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tbt: Saving DOS from spectral functions = F
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tbt: Saving bond currents (orb-orb) = F
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tbt: Saving DM from Green function = F
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tbt: Saving DM from spectral functions = F
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tbt: Saving COOP from Green function = F
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tbt: Saving COOP from spectral functions = F
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tbt: Saving COHP from Green function = F
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tbt: Saving COHP from spectral functions = F
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tbt: Calc. # transmission eigenvalues = 3
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tbt: Calc. T between all electrodes = F
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tbt: Calc. total T out of electrodes = F
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tbt: Single spin Hamiltonian
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tbt: Non-polarized Hamiltonian
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tbt: BTD creation algorithm = speed
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tbt: BTD spectral function algorithm = propagation
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tbt: Divide and conquer diagonalization = F
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tbt: Assume LAPACK <i|S|j> = delta_ij = F
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tbt: Saving down-folded self-energies = F
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tbt: No delta-Hamiltonian
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tbt: Saving downfolded self-energies = F
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tbt: No delta Hamiltonian
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tbt: No delta self-energy
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tbt: Data files stored in current folder
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tbt: No compression of TBT.nc files
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tbt: Default NetCDF precision = single
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tbt: >> Electrodes <<
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tbt: Electrode cell pivoting: E1, E2, E3 = A1, A2, A3
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tbt: In-core self-energy calculation
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tbt: Electrode TSHS file = ./elec_au_111_abc.TSHS
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tbt: # atoms used in electrode = 3
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tbt: Electrode Bloch expansion [E1 x E2 x E3] = 1 x 1 x 1
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tbt: Electrode Bloch unity [E1 x E2 x E3] = 1 x 1 x 1
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tbt: Position in geometry = 1 -- 3
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tbt: Semi-infinite direction for electrode = negative wrt. E3
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tbt: Chemical shift = 0.499999 eV
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tbt: Electronic temperature = 99.999269 K
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tbt: Bulk values in electrode = T
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tbt: Gamma-only electrode = F
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tbt: Bulk H, S in electrode region = T
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tbt: Hamiltonian E-C Ef fractional shift = 0.0000
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tbt: Electrode self-energy imaginary Eta = 0.1000E-03 eV
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tbt: Electrode self-energy accuracy = 0.1000E-13 eV
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tbt: Electrode inter-layer distance (semi-inf) = 2.3867 Ang
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tbt: Electrode cell pivoting: E1, E2, E3 = A1, A2, A3
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tbt: In-core self-energy calculation
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tbt: Electrode TSHS file = ./elec_au_111_abc.TSHS
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tbt: # atoms used in electrode = 3
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tbt: Electrode Bloch expansion [E1 x E2 x E3] = 1 x 1 x 1
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tbt: Electrode Bloch unity [E1 x E2 x E3] = 1 x 1 x 1
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tbt: Position in geometry = 8 -- 10
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tbt: Semi-infinite direction for electrode = positive wrt. E3
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tbt: Chemical shift = -0.499999 eV
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tbt: Electronic temperature = 99.999269 K
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tbt: Bulk values in electrode = T
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tbt: Gamma-only electrode = F
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tbt: Bulk H, S in electrode region = T
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tbt: Hamiltonian E-C Ef fractional shift = 0.0000
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tbt: Electrode self-energy imaginary Eta = 0.1000E-03 eV
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tbt: Electrode self-energy accuracy = 0.1000E-13 eV
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Right principal cell is extending out with 96 elements:
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Atom 3 connects with atom 1
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Orbital 26 connects with orbital 8
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Hamiltonian value: |H(26,4382)|@R=2 = 0.651E-13 eV
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Overlap : S(26,4382)|@R=2 = 0.00
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tbtrans: Analyzing electrode sparsity pattern to create optimal tri-diagonal blocks
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tbtrans: BTD pivoting scheme for electrode (Left): atom+Left
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tbtrans: Analyzing device sparsity pattern to create optimal tri-diagonal blocks
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WARNING: Random atom 6 has been added due to non-completeness of the connectivity graph.
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WARNING: Expect sub-optimal BTD format.
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tbtrans: BTD pivoting scheme in device: atom+Left
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tbtrans: Done analyzing sparsity pattern
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tbtrans: Reducing matrix (H, S) sparsity patterns by: 14160
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tbtrans: # of device region orbitals: 36
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Hamiltonian value: |H(26,6353)|@R=2 = 0.899E-20 eV
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Overlap : S(26,6353)|@R=2 = 0.00
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tbt: Analyzing electrode sparsity pattern and electrode pivot-tables
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tbt: BTD pivoting scheme for electrode (Left): atom+Left
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tbt: Analyzing device sparsity pattern and pivot-table
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tbt: BTD pivoting scheme in device: atom+Left
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tbt: Done analyzing electrode and device sparsity pattern and pivot-tables
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tbt: Reducing matrix (H, S) sparsity patterns by: 14160
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tbt: # of device region orbitals: 36
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Region (4): [A]-device
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tbtrans: # of Left scattering orbitals: 18
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tbtrans: # of Left down-folding orbitals: 45
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tbt: # of Left electrode orbitals: 18
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tbt: # of Left down-folding orbitals: 45
351
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Region (3): [A]-Left folding region
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Region (2): [A]-Left folding in D
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tbtrans: # of Right scattering orbitals: 18
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tbtrans: # of Right down-folding orbitals: 45
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tbt: # of Right electrode orbitals: 18
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tbt: # of Right down-folding orbitals: 45
358
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Region (3): [A]-Right folding region
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Region (2): [A]-Right folding in D
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tbtrans: Creating electrode tri-diagonal matrix blocks
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tbtrans: Creating device tri-diagonal matrix blocks
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Region (2): [TRI] device region
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tbtrans: Matrix elements in BTD: 1296
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tbt: Creating electrode tri-diagonal matrix blocks
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tbt: Creating device tri-diagonal matrix blocks
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Region (4): [TRI] device region
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tbt: Matrix elements in BTD: 810
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tbtrans: Electrodes tri-diagonal matrices
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tbt: Electrodes tri-diagonal matrices
370
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Region (2): [TRI] Left
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Region (2): [TRI] Right
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tbtrans: Electrode memory: 0.791 MB
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tbtrans: Sparse Hamiltonian and overlap memory: 0.670 MB
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tbtrans: Sum of electrode and sparse memory: 1.461 MB
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tbtrans: Initializing data file: au_111_capacitor.TBT.nc
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tbtrans: LHS Green function size / memory: 8748 / 0.13 MB
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tbtrans: RHS Green function size / memory: 1620 / 0.02 MB
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tbt: Initial ETA in 13.566 s
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tbt: Calculated 5.059 %, ETA in 4.710 s
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tbt: Calculated 10.235 %, ETA in 4.174 s
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tbt: Calculated 15.412 %, ETA in 3.578 s
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tbt: Calculated 20.471 %, ETA in 3.352 s
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tbt: Calculated 25.647 %, ETA in 3.206 s
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tbt: Calculated 30.824 %, ETA in 3.023 s
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tbt: Calculated 36.000 %, ETA in 2.810 s
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tbt: Calculated 41.059 %, ETA in 2.470 s
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tbt: Calculated 46.235 %, ETA in 2.243 s
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tbt: Calculated 51.412 %, ETA in 2.053 s
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tbt: Calculated 56.588 %, ETA in 1.853 s
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tbt: Calculated 61.647 %, ETA in 1.628 s
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tbt: Calculated 66.824 %, ETA in 1.355 s
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tbt: Calculated 72.000 %, ETA in 1.136 s
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tbt: Calculated 77.176 %, ETA in 0.936 s
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tbt: Calculated 82.235 %, ETA in 0.733 s
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tbt: Calculated 87.412 %, ETA in 0.516 s
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tbt: Calculated 92.588 %, ETA in 0.302 s
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tbt: Calculated 97.765 %, ETA in 0.091 s
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tbt: Completed in 4.068 s
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tbt: Electrode memory: 1007.031 KB
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tbt: Sparse H, S and auxiliary matrices memory: 1.585 MB
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tbt: Sum of electrode and sparse memory: 2.569 MB
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tbt: Initializing data file: au_111_capacitor.TBT.nc
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tbt: Estimated file size of au_111_capacitor.TBT.nc: 58.758 KB
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tbt: LHS Green function padding / memory: 7938 / 136.688 KB
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tbt: RHS Green function padding / memory: 648 / 22.781 KB
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tbt: Initial ETA in 5.511 s
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tbt: Calculated 5.059 %, ETA in 4.185 s
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tbt: Calculated 10.235 %, ETA in 3.832 s
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tbt: Calculated 15.412 %, ETA in 3.304 s
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tbt: Calculated 20.471 %, ETA in 3.119 s
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tbt: Calculated 25.647 %, ETA in 3.003 s
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tbt: Calculated 30.824 %, ETA in 2.841 s
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tbt: Calculated 36.000 %, ETA in 2.645 s
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tbt: Calculated 41.059 %, ETA in 2.324 s
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tbt: Calculated 46.235 %, ETA in 2.113 s
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tbt: Calculated 51.412 %, ETA in 1.937 s
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tbt: Calculated 56.588 %, ETA in 1.751 s
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tbt: Calculated 61.647 %, ETA in 1.539 s
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tbt: Calculated 66.824 %, ETA in 1.277 s
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tbt: Calculated 72.000 %, ETA in 1.071 s
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tbt: Calculated 77.176 %, ETA in 0.884 s
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tbt: Calculated 82.235 %, ETA in 0.693 s
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tbt: Calculated 87.412 %, ETA in 0.488 s
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tbt: Calculated 92.588 %, ETA in 0.286 s
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tbt: Calculated 97.765 %, ETA in 0.086 s
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tbt: Completed in 3.846 s
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Currents (ensure entire Fermi function window):
405
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Left -> Right, V [V] / I [A]: 0.999999 V / 0.00000 A