[SIESTA-L] [***Posible SPAM***]Sin Asunto/Subject is blank

[rayan moukhadder]

Dear all,

I am a phd student and I am new to siesta , I am doing a Transiesta
calculation for a system that consist of two graphene sheets sandwiching
three cobalt atoms, as the electrode calculation is successfully done, the
SCF iterations in SR calculation are not converging where my input file is

SystemName  SR.Co
SystemLabel SR.Co

NumberOfAtoms   131
NumberOfSpecies2

%block ChemicalSpeciesLabel
  1   6  C
  2   27 Co
%endblock ChemicalSpeciesLabel

PAO.BasisSize  SZP
PAO.EnergyShift  0.05 Ry
PAO.SplitNorm0.2

==
==
# K-points

%block kgrid_Monkhorst_Pack
   1   0   0  0.0
   0   1   0  0.0
   0   0   1  0.5
%endblock Kgrid_Monkhorst_Pack
==
==
# UNIT CELL AND ATOMIC POSITIONS

# UNIT CELL
LatticeConstant 1.00 Ang

%block LatticeVectors
17.016 0.000 0.000
0.000 9.824 0.000
0.000 0. 14.000
%endblock LatticeVectors
AtomicCoordinatesFormat Ang

%block AtomicCoordinatesAndAtomicSpecies

0.000 0.000 0.000 1
1.418 0.000 0.000 1
2.127 1.228 0.000 1
3.545 1.228 0.000 1
4.254 0.000 0.000 1
5.672 0.000 0.000 1
6.381  1.228 0.000 1
7.799  1.228 0.000 1
8.508  0.000 0.000 1
9.926  0.000 0.000 1
10.635 1.228 0.000 1
12.053 1.228 0.000 1
12.762 0.000 0.000 1
14.180 0.000 0.000 1
14.889 1.228 0.000 1
16.304 1.228 0.000 1
0.000  2.456 0.000 1
1.418  2.456 0.000 1
2.127  3.684 0.000 1
3.545  3.684 0.000 1
4.254  2.456 0.000 1
5.672  2.456 0.000 1
6.381  3.684 0.000 1
7.799  3.684 0.000 1
8.508  2.456 0.000 1
9.926  2.456 0.000 1
10.635 3.684 0.000 1
12.053 3.684 0.000 1
12.762 2.456 0.000 1
14.180 2.456 0.000 1
14.889 3.684 0.000 1
16.307 3.684 0.000 1
0.000  4.912 0.000 1
1.418  4.912 0.000 1
2.127  6.140 0.000 1
3.545  6.140 0.000 1
4.254  4.912 0.000 1
5.672  4.912 0.000 1
6.381  6.140 0.000 1
7.799  6.140 0.000 1
8.508  4.912 0.000 1
9.926  4.912 0.000 1
10.635 6.140 0.000 1
12.053 6.140 0.000 1
12.762 4.912 0.000 1
14.180 4.912 0.000 1
14.889 6.140 0.000 1
16.307 6.140 0.000 1
0.000  7.368 0.000 1
1.418  7.368 0.000 1
2.127  8.596 0.000 1
3.545  8.596 0.000 1
4.254  7.368 0.000 1
5.672  7.368 0.000 1
6.381  8.596 0.000 1
7.799  8.596 0.000 1
8.508  7.368 0.000 1
9.926  7.368 0.000 1
10.635 8.596 0.000 1
12.053 8.596 0.000 1
12.762 7.368 0.000 1
14.180 7.368 0.000 1
14.889 8.596 0.000 1
16.307 8.596 0.000 1
7.0900  4.912 1.400 2
7.0900  4.912 3.900 2
7.0900  4.912 6.400 2
0.000  0.000 7.800 1
1.418  0.000 7.800 1
2.127 1.228 7.800 1
3.545 1.228 7.800 1
4.254 0.000 7.800 1
5.672 0.000 7.800 1
6.381  1.228 7.800 1
7.799  1.228 7.800 1
8.508  0.000 7.800 1
9.926  0.000 7.800 1
10.635 1.228 7.800 1
12.053 1.228 7.800 1
12.762 0.000 7.800 1
14.180 0.000 7.800 1
14.889 1.228 7.800 1
16.304 1.228 7.800 1
0.000  2.456 7.800 1
1.418  2.456 7.800 1
2.127  3.684 7.800 1
3.545  3.684 7.800 1
4.254  2.456 7.800 1
5.672  2.456 7.800 1
6.381  3.684 7.800 1
7.799  3.684 7.800 1
8.508  2.456 7.800 1
9.926  2.456 7.800 1
10.635 3.684 7.800 1
12.053 3.684 7.800 1
12.762 2.456 7.800 1
14.180 2.456 7.800 1
14.889 3.684 7.800 1
16.307 3.684 7.800 1
0.000  4.912 7.800 1
1.418  4.912 7.800 1
2.127  6.140 7.800 1
3.545  6.140 7.800 1
4.254  4.912 7.800 1
5.672  4.912 7.800 1
6.381  6.140 7.800 1
7.799  6.140 7.800 1
8.508  4.912 7.800 1
9.926  4.912 7.800 1
10.635 6.140 7.800 1
12.053 6.140 7.800 1
12.762 4.912 7.800 1
14.180 4.912 7.800 1
14.889 6.140 7.800 1
16.307 6.140 7.800 1
0.000  7.368 7.800 1
1.418  7.368 7.800 1
2.127  8.596 7.800 1
3.545  8.596 7.800 1
4.254  7.368 7.800 1
5.672  7.368 7.800 1
6.381  8.596 7.800 1
7.799  8.596 7.800 1
8.508  7.368 7.800 1
9.926  7.368 7.800 1
10.635 8.596 7.800 1
12.053 8.596 7.800 1
12.762 7.368 7.800 1
14.180 7.368 7.800 1
14.889 8.596 7.800 1
16.307 8.596 7.800 1

%endblock AtomicCoordinatesAndAtomicSpecies

# General variables

ElectronicTemperature  100 K
MeshCutoff   350. Ry
xc.functional GGA   # Exchange-correlation functional
xc.authorsPBE
SpinPolarized .false.
SolutionMethod Transiesta

==
==
# SCF variables

DM.MixSCF1   T
MaxSCFIterations4000   # Maximum number of SCF iter
DM.MixingWeight   0.2  # New DM amount for next SCF cycle
DM.Tolerance  0.0009# 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

WriteMullikenPop1
WriteBands  

RE: [SIESTA-L] Transiesta DM does not converge

[El-abed Haidar]

Hello Seyed,

  1.  Is there a reason the electrodes and scattering regions are not 
connected? Is it relaxed in SIESTA?
  2.  Is there a reason you chose DM.OccupancyTolerance   0.10E-11 that 
is very small to be honest. Also DM.Tolerance   1.d-5 also seems very 
small I would cut it down to 5.d-3. Also It seems a complicated system so go 
for a  MaxSCFIterations1

Hope that helps!
EL-abed


El-abed Haidar | Doctor of Philosophy (Science)
 Condensed Matter Theory (CMT) Group| School of Physics
 THE UNIVERSITY OF SYDNEY  | NSW | 2006


From: Seyed Mohammad Tabatabaei
Sent: Sunday, 14 June 2020 6:02 AM
To: siesta-l
Subject: [SIESTA-L] Transiesta DM does not converge

Dear all,

I am doing a TranSIESTA calculation for the following system.

[cid:image002.png@01D64239.3162B590]

However, I cannot converge the density matrix no matter how small my mixing 
weight is.

I would be grateful if you help me with it. My output file is also attached.

Best regards,




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SIESTA is supported by the Spanish Research Agency (AEI) and by the European 
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)