3
$\begingroup$

When I run a tranSIESTA calculation, the SCF converges, and the TBtrans output shows the following error:

                           ************************ 
                           *  WELCOME TO TBtrans  * 
                           ************************ 
reinit: Reading from scat.fdf
reinit: -------------------------------------------------------------------
reinit: System Name: scat
reinit: -----------------------------------------------------------------------
reinit: System Label: scat
reinit: -------------------------------------------------------------------
 Kpoints in:            1 . Kpoints trimmed:            1
tbt: Number of transport k-points = 1
tbt: Method = Monkhorst-Pack grid.
tbt: k-grid: Supercell and displacements
tbt:            1   0   0      0.000
tbt:            0   1   0      0.000
tbt:            0   0   1      0.000


tbt: **************************************************************
tbt: Electronic temperature (reference)             =  299.9869 K
tbt: No applied bias
tbt: Calculate transmission only using diag(Gf)     =    F
tbt: Saving bulk transmission for electrodes        =    F
tbt: Saving DOS from bulk electrodes                =    F
tbt: Saving DOS from Green function                 =    T
tbt: Saving DOS from all spectral functions         =    T
tbt: Saving bond currents (orb-orb)                 =    F
tbt: Saving DM from Green function                  =    F
tbt: Saving DM from spectral functions              =    F
tbt: Saving COOP from Green function                =    F
tbt: Saving COOP from spectral functions            =    F
tbt: Saving COHP from Green function                =    F
tbt: Saving COHP from spectral functions            =    F
tbt: Calc. # transmission eigenvalues               =  0
tbt: Calc. T between all electrodes                 =    F
tbt: Calc. total T out of electrodes                =    F
tbt: Non-polarized Hamiltonian
tbt: BTD creation algorithm                         =    speed
tbt: BTD spectral function algorithm                =    propagation
tbt: Divide and conquer diagonalization             =    F
tbt: Assume LAPACK <i|S|j> = delta_ij               =    F
tbt: Saving downfolded self-energies                =    F
tbt: No delta Hamiltonian
tbt: No delta self-energy
tbt: Data files stored in current folder
tbt: No compression of TBT.nc files
tbt: Default NetCDF precision                       =    single
tbt: Use parallel MPI-IO for NetCDF file            =    F
tbt:           >> Electrodes << 
tbt: >> Left
tbt:   Electrode cell pivoting: E1, E2, E3          = A1, A2, A3
tbt:   In-core self-energy calculation
tbt:   Electrode TSHS file                          = ./elec.TSHS
tbt:   # atoms used in electrode                    =   44
tbt:   Electrode Bloch unity [E1 x E2 x E3]         = 1 x 1 x 1
tbt:   Position in geometry                         = 1 -- 44
tbt:   Semi-infinite direction for electrode        = negative wrt. E3
tbt:   Chemical shift                               =    0.000000 eV
tbt:   Electronic temperature                       =  299.986869 K
tbt:   Gamma-only electrode                         =    T
tbt:   Bulk H, S in electrode region                =    T
tbt:   Electrode self-energy imaginary Eta          =  0.1000E-03  eV
tbt:   Electrode self-energy accuracy               =  0.1000E-13  eV
tbt:   Electrode inter-layer distance (semi-inf)    =    1.3874  Ang
tbt: >> Right
tbt:   Electrode cell pivoting: E1, E2, E3          = A1, A2, A3
tbt:   In-core self-energy calculation
tbt:   Electrode TSHS file                          = ./elec.TSHS
tbt:   # atoms used in electrode                    =   44
tbt:   Electrode Bloch unity [E1 x E2 x E3]         = 1 x 1 x 1
tbt:   Position in geometry                         = 265 -- 308
tbt:   Semi-infinite direction for electrode        = positive wrt. E3
tbt:   Chemical shift                               =    0.000000 eV
tbt:   Electronic temperature                       =  299.986869 K
tbt:   Gamma-only electrode                         =    T
tbt:   Bulk H, S in electrode region                =    T
tbt:   Electrode self-energy imaginary Eta          =  0.1000E-03  eV
tbt:   Electrode self-energy accuracy               =  0.1000E-13  eV
tbt:   Electrode inter-layer distance (semi-inf)    =    1.3874  Ang
ts:              >> TBtrans contour << 
ts: Device Green function imaginary Eta             =  0.000     eV
ts: Contour name                                    =    TBT.Contour.line
ts:   line contour E_min                            =   -2.0000 eV
ts:   line contour E_max                            =    2.0000 eV
ts:   line contour points                           =  400
ts:   line contour method                           =    Mid-rule
tbt: **************************************************************

tbt: <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
%block TBT.Contours
    line
%endblock TBT.Contours

%block TBT.Contour.line
  part line
     from -2. eV to 2. eV
      delta 0.01 eV
        method mid-rule
%endblock TBT.Contour.line
tbt: <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<

************************ Begin: TBT CHECKS AND WARNINGS ************************
 ** Speed up the execution by utilizing parallel I/O
  > TBT.CDF.MPI true
************************ End: TBT CHECKS AND WARNINGS **************************

Device information (full):
  <sparsity:scat.TSHS
    nrows_g=3780 nrows=3780 sparsity=.1129 nnzs=1613836, refcount: 3>

Electrode information:

  <sparsity:./elec.TSHS
    nrows_g=540 nrows=540 sparsity=.7906 nnzs=230548, refcount: 3>
  <sparsity:(TM [--,--, 0] of: ./elec.TSHS)
    nrows_g=540 nrows=540 sparsity=.3644 nnzs=106260, refcount: 3>
  <sparsity:(TM [--,--,-1] of: ./elec.TSHS)
    nrows_g=540 nrows=540 sparsity=.2131 nnzs=62144, refcount: 3>
 Left principal cell is perfect!

  <sparsity:./elec.TSHS
    nrows_g=540 nrows=540 sparsity=.7906 nnzs=230548, refcount: 3>
  <sparsity:(TM [--,--, 0] of: ./elec.TSHS)
    nrows_g=540 nrows=540 sparsity=.3644 nnzs=106260, refcount: 3>
  <sparsity:(TM [--,--, 1] of: ./elec.TSHS)
    nrows_g=540 nrows=540 sparsity=.2131 nnzs=62144, refcount: 3>
 Right principal cell is perfect!


tbt: Analyzing electrode sparsity pattern and electrode pivot-tables

*** WARNING! Removed 124288 elements which connect electrodes across the device region!

tbt: BTD pivoting scheme for electrode (Left): atom+Left
Region (2700): [O]-calculation
  [ 541 -- 3240 ]
Region (540): Connect-Graph ()
  [ 1 -- 540 ]
The electrode down-folding region is 0 in the device region. Please expand your device region.
The electrode down-folding region is 0 in the device region. Please expand your device region.
Stopping Program from Node:    0
Stopping Program from Node:    0
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------

This is the input calculation:

SolutionMethod        Transiesta


 
SystemName          scat
SystemLabel         scat

==================================================
==================================================
# SPECIES AND BASIS

# Number of species 

PAO.BasisSize    DZP
PAO.EnergyShift  0.005 Ry
XC.functional   GGA
XC.authors      PBE
# ---------------------------------------------------------------------------
# Lattice
# ---------------------------------------------------------------------------

LatticeConstant             1.00 Ang

%block LatticeVectors
  38.6768100000    0.0000000000    0.0000000000
   0.0000000000   18.6851730000    0.0000000000
   0.0000000000    0.0000000000   30.1042280000
%endblock LatticeVectors

# ---------------------------------------------------------------------------
# Species and Atoms
# ---------------------------------------------------------------------------

NumberOfSpecies        2
NumberOfAtoms         308

%block ChemicalSpeciesLabel
  1   6    C
  2   1    H
%endblock ChemicalSpeciesLabel

# ---------------------------------------------------------------------------
# Atomic Coordinates
# ---------------------------------------------------------------------------

AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
     2.382124030     9.947903380     1.477394770    1
     4.860867040     9.947902900     1.485178540    1
     7.333441770     9.947895520     1.480987940    1
     9.809049030     9.947897240     1.482661500    1
    12.280587220     9.947898690     1.483191640    1
    14.754631820     9.947904150     1.481319140    1
    17.227337500     9.947904520     1.483830520    1
    19.697489200     9.947908640     1.481879250    1
    22.174671570     9.947905950     1.480422050    1
    24.621016910     9.947904870     1.510384170    1
     1.166765930     9.947910660     3.653015820    1
     3.618228130     9.947908220     3.623496400    1
     6.099269120     9.947906590     3.625171600    1
     8.570402150     9.947903840     3.627024140    1
    11.044726030     9.947905640     3.623946660    1
    13.518976140     9.947911980     3.626830320    1
    15.988974480     9.947911870     3.625958590    1
    18.464420820     9.947912110     3.624170140    1
    20.934451480     9.947911350     3.628550790    1
    23.408430950     9.947912850     3.621127820    1
     1.166795710     9.947899270     0.739807800    1
     3.618257410     9.947900570     0.769353230    1
     6.099266620     9.947895170     0.767652400    1
     8.570396160     9.947895340     0.765752800    1
    11.044719240     9.947894900     0.768777320    1
    13.518967180     9.947899740     0.765973090    1
    15.988982230     9.947901030     0.766886840    1
    18.464416860     9.947904980     0.768749590    1
    20.934469120     9.947903800     0.764402670    1
    23.408449860     9.947903490     0.771834920    1
     2.382114000     9.947907190     2.915416910    1
     4.860857660     9.947904120     2.907667790    1
     7.333442290     9.947900740     2.911778090    1
     9.809077290     9.947901710     2.910068240    1
    12.280579530     9.947907490     2.909559000    1
    14.754651260     9.947907930     2.911525370    1
    17.227316290     9.947909520     2.909089240    1
    19.697500000     9.947912290     2.911037910    1
    22.174666730     9.947909110     2.912556810    1
    24.621010220     9.947912200     2.882607540    1
     0.201256320     9.947903870     1.256218750    2
     0.201235990     9.947915730     3.136550830    2
    25.582822460     9.947911930     3.402598090    2
    25.582829770     9.947901560     0.990383820    2
     2.382124030     9.947903380    27.281018770    1
     4.860867040     9.947902900    27.288802540    1
     7.333441770     9.947895520    27.284611940    1
     9.809049030     9.947897240    27.286285500    1
    12.280587220     9.947898690    27.286815640    1
    14.754631820     9.947904150    27.284943140    1
    17.227337500     9.947904520    27.287454520    1
    19.697489200     9.947908640    27.285503250    1
    22.174671570     9.947905950    27.284046050    1
    24.621016910     9.947904870    27.314008170    1
     1.166765930     9.947910660    29.456639820    1
     3.618228130     9.947908220    29.427120400    1
     6.099269120     9.947906590    29.428795600    1
     8.570402150     9.947903840    29.430648140    1
    11.044726030     9.947905640    29.427570660    1
    13.518976140     9.947911980    29.430454320    1
    15.988974480     9.947911870    29.429582590    1
    18.464420820     9.947912110    29.427794140    1
    20.934451480     9.947911350    29.432174790    1
    23.408430950     9.947912850    29.424751820    1
     1.166795710     9.947899270    26.543431800    1
     3.618257410     9.947900570    26.572977230    1
     6.099266620     9.947895170    26.571276400    1
     8.570396160     9.947895340    26.569376800    1
    11.044719240     9.947894900    26.572401320    1
    13.518967180     9.947899740    26.569597090    1
    15.988982230     9.947901030    26.570510840    1
    18.464416860     9.947904980    26.572373590    1
    20.934469120     9.947903800    26.568026670    1
    23.408449860     9.947903490    26.575458920    1
     2.382114000     9.947907190    28.719040910    1
     4.860857660     9.947904120    28.711291790    1
     7.333442290     9.947900740    28.715402090    1
     9.809077290     9.947901710    28.713692240    1
    12.280579530     9.947907490    28.713183000    1
    14.754651260     9.947907930    28.715149370    1
    17.227316290     9.947909520    28.712713240    1
    19.697500000     9.947912290    28.714661910    1
    22.174666730     9.947909110    28.716180810    1
    24.621010220     9.947912200    28.686231540    1
     0.201256320     9.947903870    27.059842750    2
     0.201235990     9.947915730    28.940174830    2
    25.582822460     9.947911930    29.206222090    2
    25.582829770     9.947901560    26.794007820    2
     2.382124030     9.947903380    22.980414770    1
     4.860867040     9.947902900    22.988198540    1
     7.333441770     9.947895520    22.984007940    1
     9.809049030     9.947897240    22.985681500    1
    12.280587220     9.947898690    22.986211640    1
    14.754631820     9.947904150    22.984339140    1
    17.227337500     9.947904520    22.986850520    1
    19.697489200     9.947908640    22.984899250    1
    22.174671570     9.947905950    22.983442050    1
    24.621016910     9.947904870    23.013404170    1
     1.166765930     9.947910660    25.156035820    1
     3.618228130     9.947908220    25.126516400    1
     6.099269120     9.947906590    25.128191600    1
     8.570402150     9.947903840    25.130044140    1
    11.044726030     9.947905640    25.126966660    1
    13.518976140     9.947911980    25.129850320    1
    15.988974480     9.947911870    25.128978590    1
    18.464420820     9.947912110    25.127190140    1
    20.934451480     9.947911350    25.131570790    1
    23.408430950     9.947912850    25.124147820    1
     1.166795710     9.947899270    22.242827800    1
     3.618257410     9.947900570    22.272373230    1
     6.099266620     9.947895170    22.270672400    1
     8.570396160     9.947895340    22.268772800    1
    11.044719240     9.947894900    22.271797320    1
    13.518967180     9.947899740    22.268993090    1
    15.988982230     9.947901030    22.269906840    1
    18.464416860     9.947904980    22.271769590    1
    20.934469120     9.947903800    22.267422670    1
    23.408449860     9.947903490    22.274854920    1
     2.382114000     9.947907190    24.418436910    1
     4.860857660     9.947904120    24.410687790    1
     7.333442290     9.947900740    24.414798090    1
     9.809077290     9.947901710    24.413088240    1
    12.280579530     9.947907490    24.412579000    1
    14.754651260     9.947907930    24.414545370    1
    17.227316290     9.947909520    24.412109240    1
    19.697500000     9.947912290    24.414057910    1
    22.174666730     9.947909110    24.415576810    1
    24.621010220     9.947912200    24.385627540    1
     0.201256320     9.947903870    22.759238750    2
     0.201235990     9.947915730    24.639570830    2
    25.582822460     9.947911930    24.905618090    2
    25.582829770     9.947901560    22.493403820    2
     2.382124030     9.947903380    18.679810770    1
     4.860867040     9.947902900    18.687594540    1
     7.333441770     9.947895520    18.683403940    1
     9.809049030     9.947897240    18.685077500    1
    12.280587220     9.947898690    18.685607640    1
    14.754631820     9.947904150    18.683735140    1
    17.227337500     9.947904520    18.686246520    1
    19.697489200     9.947908640    18.684295250    1
    22.174671570     9.947905950    18.682838050    1
    24.621016910     9.947904870    18.712800170    1
     1.166765930     9.947910660    20.855431820    1
     3.618228130     9.947908220    20.825912400    1
     6.099269120     9.947906590    20.827587600    1
     8.570402150     9.947903840    20.829440140    1
    11.044726030     9.947905640    20.826362660    1
    13.518976140     9.947911980    20.829246320    1
    15.988974480     9.947911870    20.828374590    1
    18.464420820     9.947912110    20.826586140    1
    20.934451480     9.947911350    20.830966790    1
    23.408430950     9.947912850    20.823543820    1
     1.166795710     9.947899270    17.942223800    1
     3.618257410     9.947900570    17.971769230    1
     6.099266620     9.947895170    17.970068400    1
     8.570396160     9.947895340    17.968168800    1
    11.044719240     9.947894900    17.971193320    1
    13.518967180     9.947899740    17.968389090    1
    15.988982230     9.947901030    17.969302840    1
    18.464416860     9.947904980    17.971165590    1
    20.934469120     9.947903800    17.966818670    1
    23.408449860     9.947903490    17.974250920    1
     2.382114000     9.947907190    20.117832910    1
     4.860857660     9.947904120    20.110083790    1
     7.333442290     9.947900740    20.114194090    1
     9.809077290     9.947901710    20.112484240    1
    12.280579530     9.947907490    20.111975000    1
    14.754651260     9.947907930    20.113941370    1
    17.227316290     9.947909520    20.111505240    1
    19.697500000     9.947912290    20.113453910    1
    22.174666730     9.947909110    20.114972810    1
    24.621010220     9.947912200    20.085023540    1
     0.201256320     9.947903870    18.458634750    2
     0.201235990     9.947915730    20.338966830    2
    25.582822460     9.947911930    20.605014090    2
    25.582829770     9.947901560    18.192799820    2
     2.382124030     9.947903380    14.379206770    1
     4.860867040     9.947902900    14.386990540    1
     7.333441770     9.947895520    14.382799940    1
     9.809049030     9.947897240    14.384473500    1
    12.280587220     9.947898690    14.385003640    1
    14.754631820     9.947904150    14.383131140    1
    17.227337500     9.947904520    14.385642520    1
    19.697489200     9.947908640    14.383691250    1
    22.174671570     9.947905950    14.382234050    1
    24.621016910     9.947904870    14.412196170    1
     1.166765930     9.947910660    16.554827820    1
     3.618228130     9.947908220    16.525308400    1
     6.099269120     9.947906590    16.526983600    1
     8.570402150     9.947903840    16.528836140    1
    11.044726030     9.947905640    16.525758660    1
    13.518976140     9.947911980    16.528642320    1
    15.988974480     9.947911870    16.527770590    1
    18.464420820     9.947912110    16.525982140    1
    20.934451480     9.947911350    16.530362790    1
    23.408430950     9.947912850    16.522939820    1
     1.166795710     9.947899270    13.641619800    1
     3.618257410     9.947900570    13.671165230    1
     6.099266620     9.947895170    13.669464400    1
     8.570396160     9.947895340    13.667564800    1
    11.044719240     9.947894900    13.670589320    1
    13.518967180     9.947899740    13.667785090    1
    15.988982230     9.947901030    13.668698840    1
    18.464416860     9.947904980    13.670561590    1
    20.934469120     9.947903800    13.666214670    1
    23.408449860     9.947903490    13.673646920    1
     2.382114000     9.947907190    15.817228910    1
     4.860857660     9.947904120    15.809479790    1
     7.333442290     9.947900740    15.813590090    1
     9.809077290     9.947901710    15.811880240    1
    12.280579530     9.947907490    15.811371000    1
    14.754651260     9.947907930    15.813337370    1
    17.227316290     9.947909520    15.810901240    1
    19.697500000     9.947912290    15.812849910    1
    22.174666730     9.947909110    15.814368810    1
    24.621010220     9.947912200    15.784419540    1
     0.201256320     9.947903870    14.158030750    2
     0.201235990     9.947915730    16.038362830    2
    25.582822460     9.947911930    16.304410090    2
    25.582829770     9.947901560    13.892195820    2
     2.382124030     9.947903380    10.078602770    1
     4.860867040     9.947902900    10.086386540    1
     7.333441770     9.947895520    10.082195940    1
     9.809049030     9.947897240    10.083869500    1
    12.280587220     9.947898690    10.084399640    1
    14.754631820     9.947904150    10.082527140    1
    17.227337500     9.947904520    10.085038520    1
    19.697489200     9.947908640    10.083087250    1
    22.174671570     9.947905950    10.081630050    1
    24.621016910     9.947904870    10.111592170    1
     1.166765930     9.947910660    12.254223820    1
     3.618228130     9.947908220    12.224704400    1
     6.099269120     9.947906590    12.226379600    1
     8.570402150     9.947903840    12.228232140    1
    11.044726030     9.947905640    12.225154660    1
    13.518976140     9.947911980    12.228038320    1
    15.988974480     9.947911870    12.227166590    1
    18.464420820     9.947912110    12.225378140    1
    20.934451480     9.947911350    12.229758790    1
    23.408430950     9.947912850    12.222335820    1
     1.166795710     9.947899270     9.341015800    1
     3.618257410     9.947900570     9.370561230    1
     6.099266620     9.947895170     9.368860400    1
     8.570396160     9.947895340     9.366960800    1
    11.044719240     9.947894900     9.369985320    1
    13.518967180     9.947899740     9.367181090    1
    15.988982230     9.947901030     9.368094840    1
    18.464416860     9.947904980     9.369957590    1
    20.934469120     9.947903800     9.365610670    1
    23.408449860     9.947903490     9.373042920    1
     2.382114000     9.947907190    11.516624910    1
     4.860857660     9.947904120    11.508875790    1
     7.333442290     9.947900740    11.512986090    1
     9.809077290     9.947901710    11.511276240    1
    12.280579530     9.947907490    11.510767000    1
    14.754651260     9.947907930    11.512733370    1
    17.227316290     9.947909520    11.510297240    1
    19.697500000     9.947912290    11.512245910    1
    22.174666730     9.947909110    11.513764810    1
    24.621010220     9.947912200    11.483815540    1
     0.201256320     9.947903870     9.857426750    2
     0.201235990     9.947915730    11.737758830    2
    25.582822460     9.947911930    12.003806090    2
    25.582829770     9.947901560     9.591591820    2
     2.382124030     9.947903380     5.777998770    1
     4.860867040     9.947902900     5.785782540    1
     7.333441770     9.947895520     5.781591940    1
     9.809049030     9.947897240     5.783265500    1
    12.280587220     9.947898690     5.783795640    1
    14.754631820     9.947904150     5.781923140    1
    17.227337500     9.947904520     5.784434520    1
    19.697489200     9.947908640     5.782483250    1
    22.174671570     9.947905950     5.781026050    1
    24.621016910     9.947904870     5.810988170    1
     1.166765930     9.947910660     7.953619820    1
     3.618228130     9.947908220     7.924100400    1
     6.099269120     9.947906590     7.925775600    1
     8.570402150     9.947903840     7.927628140    1
    11.044726030     9.947905640     7.924550660    1
    13.518976140     9.947911980     7.927434320    1
    15.988974480     9.947911870     7.926562590    1
    18.464420820     9.947912110     7.924774140    1
    20.934451480     9.947911350     7.929154790    1
    23.408430950     9.947912850     7.921731820    1
     1.166795710     9.947899270     5.040411800    1
     3.618257410     9.947900570     5.069957230    1
     6.099266620     9.947895170     5.068256400    1
     8.570396160     9.947895340     5.066356800    1
    11.044719240     9.947894900     5.069381320    1
    13.518967180     9.947899740     5.066577090    1
    15.988982230     9.947901030     5.067490840    1
    18.464416860     9.947904980     5.069353590    1
    20.934469120     9.947903800     5.065006670    1
    23.408449860     9.947903490     5.072438920    1
     2.382114000     9.947907190     7.216020910    1
     4.860857660     9.947904120     7.208271790    1
     7.333442290     9.947900740     7.212382090    1
     9.809077290     9.947901710     7.210672240    1
    12.280579530     9.947907490     7.210163000    1
    14.754651260     9.947907930     7.212129370    1
    17.227316290     9.947909520     7.209693240    1
    19.697500000     9.947912290     7.211641910    1
    22.174666730     9.947909110     7.213160810    1
    24.621010220     9.947912200     7.183211540    1
     0.201256320     9.947903870     5.556822750    2
     0.201235990     9.947915730     7.437154830    2
    25.582822460     9.947911930     7.703202090    2
    25.582829770     9.947901560     5.290987820    2  
%endblock AtomicCoordinatesAndAtomicSpecies
 # K-points
%block kgrid_Monkhorst_Pack
   1    0    0   0.0
   0    1    0   0.0
   0    0   100   0.0
%endblock kgrid_Monkhorst_Pack

==================================================
==================================================
# SCF variables

DM.MixSCF1   T
MaxSCFIterations      30000           # Maximum number of SCF iter
DM.MixingWeight       0.05          # New DM amount for next SCF cycle
DM.Tolerance          1.d-4         # Tolerance in maximum difference
DM.UseSaveDM          true          # to use continuation files
DM.NumberPulay        5


==================================================
==================================================
# MD variables

MD.FinalTimeStep 1
MD.TypeOfRun CG
MD.NumCGsteps     000
MD.UseSaveXV      .true.

==================================================
==================================================
# Output variables

WriteMullikenPop                1
WriteBands                      .false.
SaveRho                         .true.
SaveDeltaRho                    .true.
SaveHS                          .true.
SaveElectrostaticPotential      .true. 
SaveTotalPotential              .true.
WriteCoorXmol                   .true.
WriteMDXmol                     .true.
WriteMDhistory                  .false.
WriteEigenvalues                .true.
XML.Write                       .true.
SaveBaderCharge .true.

==================================================
==================================================
#Other options

TS.HS.Save          .true.
TS.DE.Save          .true.
ParallelOverK       .true.
User.Basis          .true.
Diag.ParallelOverK  .true. 

==================================================
==================================================
#####################TRANSIESTA###################

# Bias voltage


TS.Voltage 0.0 eV



%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 none
TS.Elecs.GF.ReUse false
%block TS.Elecs
  Left
  Right
%endblock TS.Elecs

%block TS.Elec.Left
  TSHS ./elec.TSHS
  chem-pot Left
  semi-inf-dir -a3
  elec-pos begin 1
%endblock TS.Elec.Left

%block TS.Elec.Right
  TSHS ./elec.TSHS
  chem-pot Right
  semi-inf-dir +a3
  elec-pos end -1
%endblock TS.Elec.Right

TS.Contours.Eq.Pole 2.5 eV
%block TS.Contour.c-Left
  part circle
   from   -40.00000 eV + V/2 to -10. kT + V/2
    points 30
     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 30
     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.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 0.01 eV
     method mid-rule
%endblock TS.Contour.nEq.neq
#%block LocalDensityOfStates
#-2.21 0.00 eV
#%endblock LocalDensityOfStates

TBT.DOS.A.All T
TBT.DOS.Gf   T
TS.SolutionMethod btd
TS.BTD.Pivot atom+Left
TS.Elecs.Neglect.Principal true
==================================================
==================================================

How can I solve this error?

$\endgroup$
3
  • 1
    $\begingroup$ +1 but please see this: mattermodeling.meta.stackexchange.com/q/393/5 then kindly remove the Google Drive link. $\endgroup$ Apr 29, 2023 at 2:01
  • $\begingroup$ Thanks for removing the Google Drive link! Can you update us now that it has been 6+ months since you asked this question? Have you found the answer? Are you still actively in need of an answer? $\endgroup$ Nov 5, 2023 at 15:02
  • $\begingroup$ Thanks for your follow-up; I've found the answer, so I'm no longer in need of assistance. $\endgroup$
    – Hananab
    Dec 4, 2023 at 11:57

1 Answer 1

1
$\begingroup$

OP:

"Thanks for your follow-up; I've found the answer, so I'm no longer in need of assistance."

If anyone including the OP wants to write an answer, let me know in a comment and I'll delete this Community Wiki.

$\endgroup$

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