[Smeagol-discuss] Why no transmission data generated?
徐卓
xuzhuo06 at mails.gucas.ac.cn
Thu Mar 4 07:34:40 GMT 2010
Dear Ivan,
Thank you very much for your reply! Surprisingly I just saw your reply today, for I am not familiar to check this forum. I also guess there is something wrong for the positive energy value. My input file of Au leads is as below, hope you or any experts here could pick out some problems from it. Thank you very much!
Sincerely and gratefully,
XU Zhuo
PhD. student of GUCAS
The input file:
# Sample file for programs SIESTA
# Alexandre Rocha, May 2003
SystemName Au-lead # Descriptive name of the system
SystemLabel Au # Short name for naming files
NumberOfAtoms 128 # Number of atoms
NumberOfSpecies 1 # Number of species
PAO.BasisType split # Type of basis ('nones', 'nonodes', 'split')
PAO.SplitNorm 0.15 # Amount of norm carried by the second zeta
%block ChemicalSpeciesLabel
1 79 Au
%endblock ChemicalSpeciesLabel
%block PAO.Basis
Au 1
n=6 0 1
6.0
%endblock PAO.Basis
LatticeConstant 1.0 Ang
%block LatticeVectors
23.0686516 0.000 0.000
0.000 23.0686516 0.000
0.000 0.000 4.078
%endblock LatticeVectors
AtomicCoordinatesFormat NotScaledCartesianAng
%block AtomicCoordinatesAndAtomicSpecies
0.000000 0.000000 0.000000 1 Au
0.000000 2.883581 0.000000 1 Au
0.000000 5.767163 0.000000 1 Au
0.000000 8.650744 0.000000 1 Au
0.000000 11.534326 0.000000 1 Au
0.000000 14.417908 0.000000 1 Au
0.000000 17.301489 0.000000 1 Au
0.000000 20.185070 0.000000 1 Au
2.883581 0.000000 0.000000 1 Au
2.883581 2.883581 0.000000 1 Au
2.883581 5.767163 0.000000 1 Au
2.883581 8.650744 0.000000 1 Au
2.883581 11.534326 0.000000 1 Au
2.883581 14.417908 0.000000 1 Au
2.883581 17.301489 0.000000 1 Au
2.883581 20.185070 0.000000 1 Au
5.767163 0.000000 0.000000 1 Au
5.767163 2.883581 0.000000 1 Au
5.767163 5.767163 0.000000 1 Au
5.767163 8.650744 0.000000 1 Au
5.767163 11.534326 0.000000 1 Au
5.767163 14.417908 0.000000 1 Au
5.767163 17.301489 0.000000 1 Au
5.767163 20.185070 0.000000 1 Au
8.650744 0.000000 0.000000 1 Au
8.650744 2.883581 0.000000 1 Au
8.650744 5.767163 0.000000 1 Au
8.650744 8.650744 0.000000 1 Au
8.650744 11.534326 0.000000 1 Au
8.650744 14.417908 0.000000 1 Au
8.650744 17.301489 0.000000 1 Au
8.650744 20.185070 0.000000 1 Au
11.534326 0.000000 0.000000 1 Au
11.534326 2.883581 0.000000 1 Au
11.534326 5.767163 0.000000 1 Au
11.534326 8.650744 0.000000 1 Au
11.534326 11.534326 0.000000 1 Au
11.534326 14.417908 0.000000 1 Au
11.534326 17.301489 0.000000 1 Au
11.534326 20.185070 0.000000 1 Au
14.417908 0.000000 0.000000 1 Au
14.417908 2.883581 0.000000 1 Au
14.417908 5.767163 0.000000 1 Au
14.417908 8.650744 0.000000 1 Au
14.417908 11.534326 0.000000 1 Au
14.417908 14.417908 0.000000 1 Au
14.417908 17.301489 0.000000 1 Au
14.417908 20.185070 0.000000 1 Au
17.301489 0.000000 0.000000 1 Au
17.301489 2.883581 0.000000 1 Au
17.301489 5.767163 0.000000 1 Au
17.301489 8.650744 0.000000 1 Au
17.301489 11.534326 0.000000 1 Au
17.301489 14.417908 0.000000 1 Au
17.301489 17.301489 0.000000 1 Au
17.301489 20.185070 0.000000 1 Au
20.185070 0.000000 0.000000 1 Au
20.185070 2.883581 0.000000 1 Au
20.185070 5.767163 0.000000 1 Au
20.185070 8.650744 0.000000 1 Au
20.185070 11.534326 0.000000 1 Au
20.185070 14.417908 0.000000 1 Au
20.185070 17.301489 0.000000 1 Au
20.185070 20.185070 0.000000 1 Au
1.441791 21.626862 2.039000 1 Au
1.441791 1.441791 2.039000 1 Au
1.441791 4.325372 2.039000 1 Au
1.441791 7.208954 2.039000 1 Au
1.441791 10.092535 2.039000 1 Au
1.441791 12.976116 2.039000 1 Au
1.441791 15.859698 2.039000 1 Au
1.441791 18.743279 2.039000 1 Au
4.325372 21.626862 2.039000 1 Au
4.325372 1.441791 2.039000 1 Au
4.325372 4.325372 2.039000 1 Au
4.325372 7.208954 2.039000 1 Au
4.325372 10.092535 2.039000 1 Au
4.325372 12.976116 2.039000 1 Au
4.325372 15.859698 2.039000 1 Au
4.325372 18.743279 2.039000 1 Au
7.208954 21.626862 2.039000 1 Au
7.208954 1.441791 2.039000 1 Au
7.208954 4.325372 2.039000 1 Au
7.208954 7.208954 2.039000 1 Au
7.208954 10.092535 2.039000 1 Au
7.208954 12.976116 2.039000 1 Au
7.208954 15.859698 2.039000 1 Au
7.208954 18.743279 2.039000 1 Au
10.092535 21.626862 2.039000 1 Au
10.092535 1.441791 2.039000 1 Au
10.092535 4.325372 2.039000 1 Au
10.092535 7.208954 2.039000 1 Au
10.092535 10.092535 2.039000 1 Au
10.092535 12.976116 2.039000 1 Au
10.092535 15.859698 2.039000 1 Au
10.092535 18.743279 2.039000 1 Au
12.976116 21.626862 2.039000 1 Au
12.976116 1.441791 2.039000 1 Au
12.976116 4.325372 2.039000 1 Au
12.976116 7.208954 2.039000 1 Au
12.976116 10.092535 2.039000 1 Au
12.976116 12.976116 2.039000 1 Au
12.976116 15.859698 2.039000 1 Au
12.976116 18.743279 2.039000 1 Au
15.859698 21.626862 2.039000 1 Au
15.859698 1.441791 2.039000 1 Au
15.859698 4.325372 2.039000 1 Au
15.859698 7.208954 2.039000 1 Au
15.859698 10.092535 2.039000 1 Au
15.859698 12.976116 2.039000 1 Au
15.859698 15.859698 2.039000 1 Au
15.859698 18.743279 2.039000 1 Au
18.743279 21.626862 2.039000 1 Au
18.743279 1.441791 2.039000 1 Au
18.743279 4.325372 2.039000 1 Au
18.743279 7.208954 2.039000 1 Au
18.743279 10.092535 2.039000 1 Au
18.743279 12.976116 2.039000 1 Au
18.743279 15.859698 2.039000 1 Au
18.743279 18.743279 2.039000 1 Au
21.626862 21.626862 2.039000 1 Au
21.626862 1.441791 2.039000 1 Au
21.626862 4.325372 2.039000 1 Au
21.626862 7.208954 2.039000 1 Au
21.626862 10.092535 2.039000 1 Au
21.626862 12.976116 2.039000 1 Au
21.626862 15.859698 2.039000 1 Au
21.626862 18.743279 2.039000 1 Au
%endblock AtomicCoordinatesAndAtomicSpecies
%block kgrid_Monkhorst_Pack
2 0 0 0.0
0 2 0 0.0
0 0 3 0.0
%endblock kgrid_Monkhorst_Pack
BandLinesScale ReciprocalLatticeVectors
xc.functional GGA # 'LDA', 'GGA'
xc.authors PBE #'CA'='PZ', 'PW92', 'PBE'
SpinPolarized F # 'T', 'F'
FixSpin F
TotalSpin 0.0
NonCollinearSpin F # 'T', 'F'
MeshCutoff 180. Ry # Equivalent plane wave cutoff for the grid
MaxSCFIterations 300
DM.MixingWeight 0.05
DM.PulayOnFile F # Store in memory ('F') or in files ('T')
DM.Tolerance 1.0E-5
NeglNonOverlapInt T # 'F'=do not neglect
SolutionMethod diagon
ElectronicTemperature 2000 K # Default value
DM.UseSaveDM F
%block SaveBiasSteps
0
%endblock SaveBiasSteps
SaveElectrostaticPotential T
WriteCoorXmol F # Write Atoms coordinates
SaveHS F # Save the Hamiltonian and Overlap matrices
SaveRho T # Save the valence pseudocharge density
SaveDeltaRho F
WriteDenchar F # Write Denchar output
WriteEigenvalues F
BulkTransport T
BulkLeads LR
Ivan Rungger runggeri at tcd.ie
Fri Feb 26 04:57:27 GMT 2010
Hello 徐卓,
your calculation is converged to an unphysical solution, since the energy
is positive. This indicates most likely some problem in the input file. From
the part of the input file you have added it is not possible to say what
might be the problem. If you send me the input files for leads and
scattering region, I might be able to see what is the problem.
Cheers,
Ivan
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