Dear and Respected SIESTA/TranSiesta users,
I'm new to Siesta/TranSiesta and have just performed a couple of
tutorials and examples quite successfully. Now I'm Trying to perform a
calculation of my own: Bulk InAs, which I need as an electrode for a
larger device I intend to work on. I'm performing convergence tests, and
Started with just a Gamma-point calculation. I faced some problems with
the basis set, I could solve using the Mailing list info.
Nevertheless I'm facing another issue. When calculating the unitary cell
of InAs with Transiesta, I get the following error message:
MINVEC: BASIS VECTORS ARE LINEARLY DEPENDENT
So I tried the same calculation using SIESTA (compiled without
Transiesta support) and it worked out just fine.
At the end of the output file I found these lines:
TS kgrid determined first with 3D cell !!!
Specifying only cutoff in Electrode AND Scattering calculations might
lead to problems !!
So I assume this has something to do with the k-grid of the calculation
(remember I'm performing a Gamma-point only test).
Is my assumption correct? Does anyone have any ideas of how to deal with
this problem?
I attach the input and output files I'm using, so you can check them out.
Thanks in advance.
Sebastián Caicedo Dávila
Bionanoelectronics Research Group
Universidad del Valle
Cali-Colombia
SystemName InAs_Electrodes
SystemLabel elec
xc.functional GGA
xc.authors PBE
MeshCutoff 300.00000000 Ry
SolutionMethod diagon
OccupationFunction FD
ElectronicTemperature 300 K
SpinPolarized T
FixSpin F
MaxSCFIterations 200
DM.Tolerance 1.d-5
DM.NumberPulay 6
DM.NumberBroyden 0
DM.MixingWeight 0.1000000000
DM.OccupancyTolerance 0.1000000000E-11
DM.NumberKick 0
DM.KickMixingWeight 0.5000000000
DM.Tolerance 0.1000000000E-03
UseSaveData F #T
MD.NumCGsteps 150
MD.TypeOfRun CG
MD.VariableCell F
MD.MaxCGDispl 0.2000000000 Bohr
MD.MaxForceTol 0.05 eV/Ang
#MD.MaxStressTol 0.0001 eV/Ang**3
Diag.ParallelOverK T
PAO.EnergyShift 50 meV
PAO.SplitNorm 0.1500000000
PAO.BasisType split
PAO.BasisSize DZP
%block PAO.Basis
In 4
n=4 2 2
0.0 0.0
n=4 3 2
0.0 0.0
n=5 0 2
0.0 0.0
n=5 1 2 P
0.0 0.0
%endblock PAO.Basis
WriteMullikenPop 0
WriteDenchar T
WriteKpoints T
WriteForces T
WriteDM T
WriteXML T
WriteBands T
WriteKbands T
WriteEigenvalues T
WriteCoorStep T
WriteMDhistory T
WriteMDXmol T
WriteWaveFunctions F
WriteCoorXmol T
NumberOfAtoms 8
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 49 In
2 33 As
%endblock ChemicalSpeciesLabel
LatticeConstant 1.0 Ang
%block LatticeVectors
6.0583 0.0000 0.0000
0.0000 6.0583 0.0000
0.0000 0.0000 6.0583
%endblock LatticeVectors
AtomicCoordinatesFormat NotScaledCartesianAng
%block AtomicCoordinatesAndAtomicSpecies
0.0000 0.0000 0.0000 1 In 1
0.0000 3.0292 3.0292 1 In 2
3.0292 0.0000 3.0292 1 In 3
3.0292 3.0292 0.0000 1 In 4
1.5146 1.5146 1.5146 2 As 5
1.5146 4.5437 4.5437 2 As 6
4.5437 4.5437 1.5146 2 As 7
4.5437 1.5146 4.5437 2 As 8
%endblock AtomicCoordinatesAndAtomicSpecies
Siesta Version: siesta-3.2-pl-3
Architecture : x86_64-unknown-linux-gnu--unknown
Compiler flags: /opt/openmpi.gcc/bin/mpif90 -m64 -DGRID_DP
PARALLEL version
TRANSIESTA support
* Running in serial mode with MPI
>> Start of run: 27-SEP-2013 17:09:15
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file ****************************
SystemName InAs_Electrodes
SystemLabel elec
xc.functional GGA
xc.authors PBE
MeshCutoff 300.00000000 Ry
SolutionMethod diagon
OccupationFunction FD
ElectronicTemperature 300 K
SpinPolarized T
FixSpin F
MaxSCFIterations 200
#DM.Tolerance 1.d-5
#DM.NumberPulay 6
#DM.NumberBroyden 0
#DM.MixingWeight 0.1000000000
#DM.OccupancyTolerance 0.1000000000E-11
#DM.NumberKick 0
#DM.KickMixingWeight 0.5000000000
#DM.Tolerance 0.1000000000E-03
UseSaveData F #T
MD.NumCGsteps 150
MD.TypeOfRun CG
MD.VariableCell F
MD.MaxCGDispl 0.2000000000 Bohr
MD.MaxForceTol 0.05 eV/Ang
#MD.MaxStressTol 0.0001 eV/Ang**3
Diag.ParallelOverK T
PAO.EnergyShift 50 meV
PAO.SplitNorm 0.1500000000
PAO.BasisType split
PAO.BasisSize DZP
%block PAO.Basis
In 4
n=4 2 2
0.0 0.0
n=4 3 2
0.0 0.0
n=5 0 2
0.0 0.0
n=5 1 2 P
0.0 0.0
%endblock PAO.Basis
WriteMullikenPop 0
WriteDenchar T
WriteKpoints T
WriteForces T
WriteDM T
WriteXML T
WriteBands T
WriteKbands T
WriteEigenvalues T
WriteCoorStep T
WriteMDhistory T
WriteMDXmol T
WriteWaveFunctions F
WriteCoorXmol T
%include STRUCTURE.fdf
************************** End of input data file *****************************
reinit: -----------------------------------------------------------------------
reinit: System Name: InAs_Electrodes
reinit: -----------------------------------------------------------------------
reinit: System Label: elec
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Label: In Atomic number: 49
Species number: 2 Label: As Atomic number: 33
Ground state valence configuration: 5s02 5p01
Reading pseudopotential information in formatted form from In.psf
Pseudopotential generated from an atomic spin-polarized calculation
Valence configuration for pseudopotential generation:
5s(2.00,0.00) rc: 2.51
5p(1.00,0.00) rc: 2.61
Ground state valence configuration: 4s02 4p03
Reading pseudopotential information in formatted form from As.psf
Valence configuration for pseudopotential generation:
4s( 2.00) rc: 2.05
4p( 3.00) rc: 2.23
4d( 0.00) rc: 2.21
4f( 0.00) rc: 2.53
Semicore shell(s) with 10 electrons included in the valence for
In
For In, standard SIESTA heuristics set lmxkb to 4
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
Warning: For In lmxkb would have been set to 4
Setting it to maximum value of 3 (f projector)
For As, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
<basis_specs>
===============================================================================
In Z= 49 Mass= 114.82 Charge= 0.17977+309
Lmxo=3 Lmxkb= 3 BasisType=split Semic=T
L=0 Nsemic=0 Cnfigmx=5
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=5
n=1 nzeta=2 polorb=1
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
L=2 Nsemic=0 Cnfigmx=4
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
L=3 Nsemic=0 Cnfigmx=4
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
atom: Called for In (Z = 49)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Total valence charge: 3.00000
read_vps: Pseudopotential includes a core correction:
read_vps: Pseudo-core for xc-correction
atom: Pseudopotential generated from an ionic configuration
atom: with net charge10.00
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r= 2.7750
V l=1 = -2*Zval/r beyond r= 2.8099
V l=2 = -2*Zval/r beyond r= 2.7065
V l=3 = -2*Zval/r beyond r= 8.7642
All V_l potentials equal beyond r= 8.7642
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 8.7642
VLOCAL1: 99.0% of the norm of Vloc inside 0.565 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 1.288 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 10.44032
atom: Maximum radius for r*vlocal+2*Zval: 9.44678
GHOST: No ghost state for L = 0
KBproj: WARNING: Rc( 0)= 5.5189
KBproj: WARNING: Cut of radius for the KB projector too big
KBproj: WARNING: Increasing the tolerance parameter eps
KBproj: WARNING: might be a good idea
GHOST: No ghost state for L = 1
KBproj: WARNING: Rc( 1)= 5.8018
KBproj: WARNING: Cut of radius for the KB projector too big
KBproj: WARNING: Increasing the tolerance parameter eps
KBproj: WARNING: might be a good idea
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBproj: WARNING: Rc( 3)= 5.7297
KBproj: WARNING: Cut of radius for the KB projector too big
KBproj: WARNING: Increasing the tolerance parameter eps
KBproj: WARNING: might be a good idea
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 5.518856 el=-10.751113 Ekb= -7.584509 kbcos= -0.991464
l= 1 rc= 5.801816 el= -9.381819 Ekb= -7.644185 kbcos= -0.975944
l= 2 rc= 4.462318 el=-14.496453 Ekb=-22.409916 kbcos= -0.956387
l= 3 rc= 5.729744 el= -8.128936 Ekb=-14.145212 kbcos= -0.921127
KBgen: Total number of Kleinman-Bylander projectors: 16
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
atom: basis set generated from the ionic configuration used
atom: to generate the pseudopotential
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 5s
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.003675 Ry
izeta = 1
lambda = 1.000000
rc = 3.608044
energy = -10.748138
kinetic = 1.178241
potential(screened) = -11.926379
potential(ionic) = -14.425438
izeta = 2
rmatch = 2.740557
splitnorm = 0.150000
energy = -10.570928
kinetic = 1.636746
potential(screened) = -12.207674
potential(ionic) = -14.766226
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 5p
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.003675 Ry
izeta = 1
lambda = 1.000000
rc = 3.8890MINVEC: BASIS VECTORS ARE LINEARLY
DEPENDENT57
energy = -9.378314
kinetic = 2.386066
potential(screened) = -11.764380
potential(ionic) = -14.180072ps
izeta = 2
rmatch = 2.775030
splitnorm = 0.150000
energy = -9.073612
kinetic = 3.345137
potential(screened) = -12.418749
potential(ionic) = -14.928123
SPLIT: Orbitals with angular momentum L= 2
SPLIT: Basis orbitals for state 4d
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.003675 Ry
izeta = 1
lambda = 1.000000
rc = 2.740557
energy = -14.492955
kinetic = 10.488410
potential(screened) = -24.981365
potential(ionic) = -27.570848
izeta = 2ps
rmatch = 1.704292
splitnorm = 0.150000
energy = -13.574009
kinetic = 13.986367
potential(screened) = -27.560377
potential(ionic) = -30.180477
SPLIT: Orbitals with angular momentum L= 3
SPLIT: Basis orbitals for state 4f
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.003675 Ry
izeta = 1
lambda = 1.000000
rc = 3.889MINVEC: BASIS VECTORS ARE LINEARLY
DEPENDENT057
energy = -8.125823
kinetic = 8.373247
potential(screened) = -16.499070
potential(ionic) = -18.930852
izeta = 2
rmatch = 2.418527
splitnorm = 0.150000
energy = -7.626037
kinetic = 10.919675
potential(screened) = -18.545712
potential(ionic) = -21.063894
POLgen: Perturbative polarization orbital with L= 2
POLgen: Polarization orbital for state 5p
izeta = 1
rc = 3.889057
energy = -7.364523
kinetic = 3.835558
potential(screened) = -11.200081
potential(ionic) = -13.539038
atom: Total number of Sankey-type orbitals: 37
atm_pop: Valence configuration (for local Pseudopot. screening):
5s( 2.00)
5p( 1.00)
4d(10.00) 0d( 0.00)
4f( 0.00)
Vna: chval, zval: 13.00000 13.00000
Vna: Cut-off radius for the neutral-atom potential: 9.446784
Vna: WARNING: Cut-off radius for the neutral-atom potential, rVna = 9.44678
Vna: WARNING: Cut-off radius for charge density = 3.88906
Vna: WARNING: Check atom: Look for the sentence:
Vna: WARNING: LOCAL NEUTRAL-ATOM PSEUDOPOTENTIAL
Vna: WARNING: Increasing the tolerance parameter EPS
Vna: WARNING: might be a good idea
comcore: Pseudo-core radius Rcore= 3.608044
atom: _________________________________________________________________________
<basis_specs>
===============================================================================
As Z= 33 Mass= 74.920 Charge= 0.17977+309
Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=4
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 0.0000 ps
rinn: 0.0000
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=4
n=1 nzeta=2 polorb=1
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
atom: Called for As (Z = 33)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Total valence charge: 5.00000
read_vps: Pseudopotential includes a core correction:
read_vps: Pseudo-core for xc-correction
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r= 2.6273
V l=1 = -2*Zval/r beyond r= 2.6273
V l=2 = -2*Zval/r beyond r= 2.6273
V l=3 = -2*Zval/r beyond r= 2.7968
All V_l potentials equal beyond r= 2.6273
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 2.MINVEC: BASIS VECTORS ARE LINEARLY
DEPENDENT7968
VLOCAL1: 99.0% of the norm of Vloc inside 6.288 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 14.331 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.12980
atom: Maximum radius for r*vlocal+2*Zval: 2.76203
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 2.903644 el= -1.032884 Ekb= 5.513918 kbcos= 0.248775
l= 1 rc= 3.014601 el= -0.384449 Ekb= 2.253774 kbcos= 0.210888
l= 2 rc= 3.090918 el= 0.001993 Ekb= 2.177239 kbcos= 0.039293
l= 3 rc= 3.373565 el= 0.003097 Ekb= -0.863188 kbcos= -0.012517
KBgen: Total number of Kleinman-Bylander projectors: 16
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 4s
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.003675 Ry
izeta = 1
lambda = 1.000000
rc = 5.493023
energy = -1.029387
kinetic = 0.631258
potential(screened) = -1.660645
potential(ionic) = -5.006258
izeta = 2
rmatch = 4.069312
splitnorm = 0.150000
energy = -0.914125
kinetic = 0.999811
potential(screened) = -1.913936
potential(ionic) = -5.400887
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 4p
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.003675 Ry
izeta = 1
lambda = 1.000000
rc = 7.231757
energy = -0.381038
kinetic = 0.931652
potential(screened) = -1.312689
potential(ionic) = -4.352483
izeta = 2
rmatch = 4.847567
splitnorm = 0.150000
energy = -0.290966
kinetic = 1.351118
potential(screened) = -1.642084
potential(ionic) = -4.931531
POLgen: Perturbative polarization orbital with L= 2
POLgen: Polarization orbital for state 4p
izeta = 1
rc = 7.231757
energy = 0.373973
kinetic = 1.330452
potential(screened) = -0.956479
potential(ionic) = -3.716200
atom: Total number of Sankey-type orbitals: 13
atm_pop: Valence configuration (for local Pseudopot. screening):
4s( 2.00)
4p( 3.00)
Vna: chval, zval: 5.00000 5.00000
Vna: Cut-off radius for the neutral-atom potential: 7.231757
comcore: Pseudo-core radius Rcore= 3.968839
atom: _________________________________________________________________________
prinput: Basis input ----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 49 In # Species index, atomic number, species label
2 33 As # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
In 4 10.000 # Label, l-shells, ionic net charge
n=5 0 2 # n, l, Nzeta
3.608 2.741
1.000 1.000
n=5 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
3.889 2.775
1.000 1.000
n=4 2 2 # n, l, Nzeta
2.741 1.704
1.000 1.000
n=4 3 2 # n, l, Nzeta
3.889 2.419
1.000 1.000
As 2 # Species label, number of l-shells
n=4 0 2 # n, l, Nzeta
5.493 4.069
1.000 1.000
n=4 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
7.232 4.848
1.000 1.000
%endblock PAO.Basis
prinput: ----------------------------------------------------------------------
coor: Atomic-coordinates input format = Cartesian coordinates
coor: (in Angstroms)
siesta: Atomic coordinates (Bohr) and species
siesta: 0.00000 0.00000 0.00000 1 1
siesta: 0.00000 5.72436 5.72436 1 2
siesta: 5.72436 0.00000 5.72436 1 3
siesta: 5.72436 5.72436 0.00000 1 4
siesta: 2.86218 2.86218 2.86218 2 5
siesta: 2.86218 8.58635 8.58635 2 6
siesta: 8.58635 8.58635 2.86218 2 7
siesta: 8.58635 2.86218 8.58635 2 8
siesta: System type = bulk
initatomlists: Number of atoms, orbitals, and projectors: 8 200 128
siesta: ******************** Simulation parameters ****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including default values,
siesta: can be found in file out.fdf
siesta:
redata: Non-Collinear-spin run = F
redata: SpinPolarized (Up/Down) run = T
redata: Number of spin components = 2
redata: Long output = F
redata: Number of Atomic Species = 2
redata: Charge density info will appear in .RHO file
redata: Write Mulliken Pop. = NO
redata: Mesh Cutoff = 300.0000 Ry
redata: Net charge of the system = 0.0000 |e|
redata: Max. number of SCF Iter = 200
redata: Mixing is linear
redata: Mix DM in first SCF step ? = F
redata: Write Pulay info on disk? = F
redata: Discard 1st Pulay DM after kick = F
redata: New DM Mixing Weight = 0.2500
redata: New DM Occupancy tolerance = 0.000000000001
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks = 0.5000
redata: DM Tolerance for SCF = 0.000100
redata: Require Energy convergence for SCF = F
redata: DM Energy tolerance for SCF = 0.000100 eV
redata: Require Harris convergence for SCF = F
redata: DM Harris energy tolerance for SCF = 0.000100 eV
redata: Antiferro initial spin density = F
redata: Using Saved Data (generic) = F
redata: Use continuation files for DM = F
redata: Neglect nonoverlap interactions = F
redata: Method of Calculation = Diagonalization
redata: Divide and Conquer = T
redata: Electronic Temperature = 0.0019 Ry
redata: Fix the spin of the system = F
redata: Dynamics option = CG coord. optimization
redata: Variable cell = F
redata: Use continuation files for CG = F
redata: Max atomic displ per move = 0.2000 Bohr
redata: Maximum number of CG moves = 150
redata: Force tolerance = 0.0019 Ry/Bohr
redata: ***********************************************************************
ts_read_options: **************************************************************
ts_read_options: Save H and S matrices = T
ts_read_options: Mixing Hamiltonian = F
ts_read_options: TranSIESTA Voltage = 0.0000 Volts
ts_read_options: TriDiag = F
ts_read_options: Update DM Contact Reg. only = T
ts_read_options: N. Buffer At. Left = 0
ts_read_options: N. Buffer At. Right = 0
ts_read_options: N. Pts. Circle = 24
ts_read_options: N. Pts. Line = 6
ts_read_options: N. Poles in Contour = 6
ts_read_options: N. Pts. Bias Contour = 5
ts_read_options: Contour E Min. = -3.0000 Ry
ts_read_options: GFEta = 0.000001 Ry
ts_read_options: Electronic Temperature = 0.0019 Ry
ts_read_options: Bias Contour Method = gaussfermi
ts_read_options: Left GF File = Left.GF
ts_read_options: Right GF File = Right.GF
ts_read_options: Calculate GF = T
ts_read_options: Save S and quit (onlyS) = F
ts_read_options: **************************************************************
************************ Begin: TS CHECKS AND WARNINGS ************************
************************ End: TS CHECKS AND WARNINGS **************************
Total number of electrons: 72.000000
Total ionic charge: 72.000000
* ProcessorY, Blocksize: 1 24
Kpoints in: 1 . Kpoints trimmed: 1
siesta: k-point coordinates (Bohr**-1) and weights:
siesta: 1 0.000000 0.000000 0.000000 1.000000
siesta: k-grid: Number of k-points = 1
siesta: k-grid: Cutoff (effective) = 3.029 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.000
siesta: k-grid: 0 1 0 0.000
siesta: k-grid: 0 0 1 0.000
WARNING !!!
TS kgrid determined first with 3D cell !!!
Specifying only cutoff in Electrode AND Scattering calculations might lead to
problems !!
MINVEC: BASIS VECTORS ARE LINEARLY DEPENDENT
ERROR STOP from Node: 0
