non-TSgamma error on Scattering region TS run

Asked by Ryan Godbey on 2018-06-28

When I run the Electrode run, it terminates properly. However whenever I run the Scattering region I get an error that says:

  Begin LEFT
  System Gamma: F
  Electrode Gamma: T
 ts_iohs: Non-TSgamma information not present
 ERROR STOP from Node:0

Below is start of my input from Scattering region fdf:

SystemName Closed
SystemLabel Closed

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

# Number of species
NumberOfSpecies 4
%block ChemicalSpeciesLabel
  1 79 Au
  2 16 S
  3 6 C
  4 1 H
 %endblock ChemicalSpeciesLabel

%block PAO.BasisSizes
  Au DZ
   S DZ
   C DZ
   H DZ
%endblock PAO.BasisSizes

PAO.BasisType split
PAO.SplitNorm 0.15
PAO.EnergyShift 0.01 eV
==================================================
==================================================
# K-points

%block kgrid_Monkhorst_Pack
1 0 0 0.0
0 1 0 0.0
0 0 1 0.0
%endblock kgrid_Monkhorst_Pack

T CELL AND ATOMIC POSITIONS

# UNIT CELL
LatticeConstant 1.00 Ang
%block LatticeVectors
30.00000000 0.00000000000 0.0000000000
0.000000000 30.0000000000 0.0000000000
0.000000000 0.00000000000 42.622540200
%endblock LatticeVectors

And this is the fdf for the Electrodes:

SystemName Electrode
SystemLabel Electrode

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

# Number of species
NumberOfSpecies 2
%block ChemicalSpeciesLabel
  1 79 Au
  2 16 S
%endblock ChemicalSpeciesLabel

%block PAO.BasisSizes
  Au DZ
   S DZ
%endblock PAO.BasisSizes

PAO.BasisType split
PAO.SplitNorm 0.15
PAO.EnergyShift 0.01 eV
==================================================
==================================================
# K-points

%block kgrid_Monkhorst_Pack
1 0 0 0.0
0 1 0 0.0
0 0 1 0.0
%endblock kgrid_Monkhorst_Pack

T CELL AND ATOMIC POSITIONS

# UNIT CELL
LatticeConstant 1.00 Ang
%block LatticeVectors
30.00000000 0.00000000000 0.0000000000
0.000000000 30.0000000000 0.0000000000
0.000000000 0.00000000000 16.453600000
%endblock LatticeVectors

# Atomic coordinates
NumberOfAtoms 31
AtomicCoordinatesFormat ScaledCartesian
%block AtomicCoordinatesAndAtomicSpecies
-0.8328 -1.4425 -14.098 1 Au 1
1.6656 0.00000 -14.098 1 Au 2
-0.8328 1.4425 -14.098 1 Au 3
0.00000 -2.885 -11.7424 1 Au 4
-2.4985 -1.4425 -11.7424 1 Au 5
2.4985 -1.4425 -11.7424 1 Au 6
0.00000 0.0000 -11.7424 1 Au 7
-2.4985 1.4425 -11.7424 1 Au 8
2.4985 1.4425 -11.7424 1 Au 9
0.0000 2.885 -11.7424 1 Au 10
-0.8328 -1.4425 -9.3868 1 Au 11
1.6656 0.0000 -9.3868 1 Au 12
-0.8328 1.4425 -9.3868 1 Au 13
0.0000 -2.885 -7.0312 1 Au 14
-2.4985 -1.4425 -7.0312 1 Au 15
2.4985 -1.4425 -7.0312 1 Au 16
0.0000 0.0000 -7.0312 1 Au 17
-2.4985 1.4425 -7.0312 1 Au 18
2.4985 1.4425 -7.0312 1 Au 19
0.0000 2.885 -7.0312 1 Au 20
-0.8328 -1.4425 -4.6756 1 Au 21
1.6656 0.0000 -4.6756 1 Au 22
-0.8328 1.4425 -4.6756 1 Au 23
0.0000 -2.885 -2.32 1 Au 24

%endblock AtomicCoordinatesAndAtomicSpecies

==================================================
==================================================
# General variables

#ElectronicTemperature 300 K
MeshCutoff 200. Ry
xc.functional GGA # Exchange-correlation functional
xc.authors PBE
SpinPolarized .false.
SolutionMethod Diagon

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

DM.MixSCF1 T
MaxSCFIterations 10000 # Maximum number of SCF iter
DM.MixingWeight 0.1 # New DM amount for next SCF cycle
DM.Tolerance 5.d-5 # Tolerance in maximum difference
DM.UseSaveDM true # to use continuation files
DM.NumberPulay 5
Diag.DivideAndConquer no
Diag.ParallelOverK yes

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

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

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

WriteMullikenPop 1
WriteBands .false.
SaveRho .false.
SaveDeltaRho .false.
SaveHS .false.
SaveElectrostaticPotential True
SaveTotalPotential no
WriteCoorXmol .true.
WriteMDXmol .true.
WriteMDhistory .false.
WriteEigenvalues yes

==================================================
==================================================

I have scoured this file for hours trying to find an error and I can't find one.

What am I missing?

Question information

Language:
English Edit question
Status:
Answered
For:
Siesta Edit question
Assignee:
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Last query:
2018-07-01
Last reply:
2018-07-01
Nick Papior (nickpapior) said : #1

An electrode *must* have k-points!

Otherwise it isn't sampling an infinite system (please look for detalis in the manual in the transiesta section).

Ryan Godbey (rag5495) said : #2

I guess I'm just confused. I have the kgrid in the electrode fdf.

On Thu, Jun 28, 2018 02:42 AM, <email address hidden> wrote:
>
Your question #670523 on Siesta changed:
>https://answers.launchpad.net/siesta/+question/670523
>
> Status: Open => Answered
>
>Nick Papior proposed the following answer:
>An electrode *must* have k-points!
>
>Otherwise it isn't sampling an infinite system (please look for detalis
>in the manual in the transiesta section).
>
>--
>If this answers your question, please go to the following page to let us
>know that it is solved:
>https://answers.launchpad.net/siesta/+question/670523/+confirm?answer_id=0
>
>If you still need help, you can reply to this email or go to the
>following page to enter your feedback:
>https://answers.launchpad.net/siesta/+question/670523
>
>You received this question notification because you asked the question.
>
>
>
>

Ryan Godbey
SGA Governmental Affairs Chair, 2018-2019
Penn State Fayette, The Eberly Campus

Nick Papior (nickpapior) said : #3

Yes, but you only have the gamma-point, please read the manual carefully regarding the electrode configuration.

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