[DFTB-Plus-User] contact 1 interacts with more than one PL
n.salami at srbiau.ac.ir
n.salami at srbiau.ac.ir
Fri Jan 24 18:16:23 CET 2014
Dear all
Good time,
I have built an xyz file of a model, as described below, to calculate
the
transport properties of AGNR with Na=8 , where the electrodes are AGNR
with Na=8.
I got 14 unitcells of AGNR nanoribon as device and 2 unitcells of AGNR
nanoribon as source (drain) electrode.
while running the device, I have occurred to bellow error :
1.Error
Mode: Static calculation
Contact upload: Yes
Contact calculation: No
Use Poisson solver: Yes
Self consistent charges: Yes
SCC-tolerance: 0.100000E-06
Max. scc iterations: 100
Spin polarisation: No
Nr. of up electrons: 576.000000
Nr. of down electrons: 576.000000
Periodic boundaries: No
Diagonalizer: Green's Functions (density matrix)
Mixer: Broyden mixer
Mixing parameter: 0.020000
Maximal SCC-cycles: 100
Nr. of chrg. vec. in memory: 100
Electronic temperature: 0.100000E-07
Initial charges: Set automatically (system chrg:
0.000E+00)
Included shells: C: S, P
Extra options:
--------------------------------------------------------------------------------
********************************************************************************
** Geometry step: 0
********************************************************************************
ERROR: contact 1 interacts with more than one PL
0 0 0 0 0 0
0 0 0 0 0 0
1 1
2.input file:
Geometry = GenFormat {
<<< 'AGNR_x=0.gen'
}
Transport {
Geometry {
Device {
AtomRange = 1 224
}
Contact {
Id = "drain"
AtomRange = 225 256
}
Contact {
Id = "source"
AtomRange = 257 288
}
}
Task = UploadContacts {
FirstLayerAtoms = 1 17 33 49 65 81 97 113 129 145 161 177 193 209
FermiLevel [eV] = SetForAll {-4.547811}
ContactPotentials {
source = 0.0
drain [eV] = 0.0
}
EnergyRange [eV] = -10.5 0.5
EnergyStep [eV] = 0.02
LDOS = {
ProjectionRange = 1 56
ProjectionRange = 1 28
}
WriteTunneling = Yes
WriteLDOS = Yes
}
}
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1e-7
MaxAngularMomentum = {
C = "p"
# H = "s"
}
SlaterKosterFiles = {
# H-H = "H-H.skf"
# C-H = "C-H.skf"
# H-C = "H-C.skf"
C-C = "C-C.skf"
}
Electrostatics = Poisson {
Poissonbox [Angstrom] = 25.0 40.0 30.0
MinimalGrid [Angstrom] = 0.5 0.5 0.5
AtomDensityTolerance = 1e-5
}
Eigensolver = GreensFunction {
FirstLayerAtoms = 1 17 33 49 65 81 97 113 129 145 161 177 193 209
}
Mixer = Broyden {
MixingParameter = 0.02
}
}
3.the Geometry in the xyz format:
288
C 0.000000 -8.507998 0.000000
C -1.228024 -7.798998 0.000000
C -1.228024 -6.380998 0.000000
C 0.000000 -5.671998 0.000000
C 2.456048 -8.507998 0.000000
C 1.228024 -7.798998 0.000000
C 1.228024 -6.380998 0.000000
C 2.456048 -5.671998 0.000000
C 4.912096 -8.507998 0.000000
C 3.684072 -7.798998 0.000000
C 3.684072 -6.380998 0.000000
C 4.912096 -5.671998 0.000000
C 7.368144 -8.507998 0.000000
C 6.140120 -7.798998 0.000000
C 6.140120 -6.380998 0.000000
C 7.368144 -5.671998 0.000000
C 0.000000 -4.253999 0.000000
C -1.228024 -3.544999 0.000000
C -1.228024 -2.126999 0.000000
C 0.000000 -1.417999 0.000000
C 2.456048 -4.253999 0.000000
C 1.228024 -3.544999 0.000000
C 1.228024 -2.126999 0.000000
C 2.456048 -1.417999 0.000000
C 4.912096 -4.253999 0.000000
C 3.684072 -3.544999 0.000000
C 3.684072 -2.126999 0.000000
C 4.912096 -1.417999 0.000000
C 7.368144 -4.253999 0.000000
C 6.140120 -3.544999 0.000000
C 6.140120 -2.126999 0.000000
C 7.368144 -1.417999 0.000000
C 0.000000 0.000000 0.000000
C -1.228024 0.709000 0.000000
C -1.228024 2.127000 0.000000
C 0.000000 2.836000 0.000000
C 2.456048 0.000000 0.000000
C 1.228024 0.709000 0.000000
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C 2.456048 2.836000 0.000000
C 4.912096 0.000000 0.000000
C 3.684072 0.709000 0.000000
C 3.684072 2.127000 0.000000
C 4.912096 2.836000 0.000000
C 7.368144 0.000000 0.000000
C 6.140120 0.709000 0.000000
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C 1.228024 14.889000 0.000000
C 2.456048 15.598000 0.000000
C 4.912096 12.762000 0.000000
C 3.684072 13.471000 0.000000
C 3.684072 14.889000 0.000000
C 4.912096 15.598000 0.000000
C 7.368144 12.762000 0.000000
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C 6.140120 14.889000 0.000000
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C 4.912096 17.016001 0.000000
C 3.684072 17.725000 0.000000
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C 7.368144 17.016001 0.000000
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C 7.368144 19.851999 0.000000
C 0.000000 21.270000 0.000000
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C 0.000000 24.106001 0.000000
C 2.456048 21.270000 0.000000
C 1.228024 21.979000 0.000000
C 1.228024 23.396999 0.000000
C 2.456048 24.106001 0.000000
C 4.912096 21.270000 0.000000
C 3.684072 21.979000 0.000000
C 3.684072 23.396999 0.000000
C 4.912096 24.106001 0.000000
C 7.368144 21.270000 0.000000
C 6.140120 21.979000 0.000000
C 6.140120 23.396999 0.000000
C 7.368144 24.106001 0.000000
C 0.000000 25.524000 0.000000
C -1.228024 26.233000 0.000000
C -1.228024 27.650999 0.000000
C 0.000000 28.360001 0.000000
C 2.456048 25.524000 0.000000
C 1.228024 26.233000 0.000000
C 1.228024 27.650999 0.000000
C 2.456048 28.360001 0.000000
C 4.912096 25.524000 0.000000
C 3.684072 26.233000 0.000000
C 3.684072 27.650999 0.000000
C 4.912096 28.360001 0.000000
C 7.368144 25.524000 0.000000
C 6.140120 26.233000 0.000000
C 6.140120 27.650999 0.000000
C 7.368144 28.360001 0.000000
C 0.000000 29.778000 0.000000
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C 2.456048 29.778000 0.000000
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C 1.228024 31.905001 0.000000
C 2.456048 32.613998 0.000000
C 4.912096 29.778000 0.000000
C 3.684072 30.487000 0.000000
C 3.684072 31.905001 0.000000
C 4.912096 32.613998 0.000000
C 7.368144 29.778000 0.000000
C 6.140120 30.487000 0.000000
C 6.140120 31.905001 0.000000
C 7.368144 32.613998 0.000000
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C 2.456048 36.868000 0.000000
C 4.912096 34.032001 0.000000
C 3.684072 34.741001 0.000000
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C 4.912096 36.868000 0.000000
C 7.368144 34.032001 0.000000
C 6.140120 34.741001 0.000000
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C 7.368144 36.868000 0.000000
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C 4.912096 41.122002 0.000000
C 7.368144 38.285999 0.000000
C 6.140120 38.994999 0.000000
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C 7.368144 41.122002 0.000000
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C 4.912096 42.540000 0.000000
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C 4.912096 45.376000 0.000000
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C 4.912096 51.051999 0.000000
C 3.684072 51.760999 0.000000
C 3.684072 53.178999 0.000000
C 4.912096 53.887999 0.000000
C 7.368144 51.051999 0.000000
C 6.140120 51.760999 0.000000
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C 4.912096 55.305998 0.000000
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C 4.912096 58.141998 0.000000
C 7.368144 55.305998 0.000000
C 6.140120 56.014998 0.000000
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C -1.228024 -10.634997 0.000000
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C 1.228024 -12.052997 0.000000
C 1.228024 -10.634997 0.000000
C 2.456048 -9.925997 0.000000
C 4.912096 -12.761997 0.000000
C 3.684072 -12.052997 0.000000
C 3.684072 -10.634997 0.000000
C 4.912096 -9.925997 0.000000
C 7.368144 -12.761997 0.000000
C 6.140120 -12.052997 0.000000
C 6.140120 -10.634997 0.000000
C 7.368144 -9.925997 0.000000
C 0.000000 -17.015996 0.000000
C -1.228024 -16.306996 0.000000
C -1.228024 -14.888996 0.000000
C 0.000000 -14.179996 0.000000
C 2.456048 -17.015996 0.000000
C 1.228024 -16.306996 0.000000
C 1.228024 -14.888996 0.000000
C 2.456048 -14.179996 0.000000
C 4.912096 -17.015996 0.000000
C 3.684072 -16.306996 0.000000
C 3.684072 -14.888996 0.000000
C 4.912096 -14.179996 0.000000
C 7.368144 -17.015996 0.000000
C 6.140120 -16.306996 0.000000
C 6.140120 -14.888996 0.000000
C 7.368144 -14.179996 0.000000
Could you guide me, Please?
How to can solve this problem?
Thanks in advance,
Bests Regards.
Nadia Salami
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