SCF_NOT_CONV: SCF did not converge in maximum number of steps (required).

Asked by edwin on 2020-09-16

Hello I calculate InGaN with siesta.

But The calculation does not complete.

I thought MaxSCFIterations wasn't enough, so I increased it to 800, but the result doesn't change.

How can I solve it?

Thank you

terminal
-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
   scf: 499 2834392.047911 1055335.315023 1055335.314788364.442884-37.168996**********
   scf: 500 2126096.139755 382025.630872 382025.594002367.223407-32.251248**********
SCF_NOT_CONV: SCF did not converge in maximum number of steps (required).
Geom step, scf iteration, dmax: 0 500 155.868159
ABNORMAL_TERMINATION
ABNORMAL_TERMINATION
Stopping Program from Node: 5
ABNORMAL_TERMINATION
Stopping Program from Node: 6
ABNORMAL_TERMINATION
Stopping Program from Node: 7
ABNORMAL_TERMINATION
Stopping Program from Node: 1
ABNORMAL_TERMINATION
Stopping Program from Node: 2
ABNORMAL_TERMINATION
Stopping Program from Node: 3
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 5 in communicator MPI COMMUNICATOR 3 CREATE FROM 0
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
ABNORMAL_TERMINATION
Stopping Program from Node: 4
Stopping Program from Node: 0
 ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- fdf file

SystemLabel ingan

NumberOfSpecies 4
NumberOfAtoms 117

%block ChemicalSpeciesLabel
1 31 Ga
2 7 N
3 49 In
4 1 H

%endblock ChemicalSpeciesLabel

LatticeConstant 1 Ang

%block LatticeVectors
  9.55800000 0.00000000 0.00000000
 -4.77900000 8.27747082 0.00000000
  0.00000000 0.00000000 42.55800000
%endblock LatticeVectors

AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
                0.00000000 1.83943796 15.00000000 4
                  1.59300000 0.91971898 16.59300000 1
                   0.00000000 1.83943796 15.94475000 2
                   1.59300000 0.91971898 18.53775000 2
                  3.18600000 1.83943796 15.00000000 4
                  6.37200000 1.83943796 15.00000000 4
                  4.77900000 0.91971898 16.59300000 1
                  7.96500000 0.91971898 16.59300000 1
                   3.18600000 1.83943796 15.94475000 2
                   6.37200000 1.83943796 15.94475000 2
                   4.77900000 0.91971898 18.53775000 2
                   7.96500000 0.91971898 18.53775000 2
                 -1.59300000 4.59859490 15.00000000 4
                 -3.18600000 7.35775184 15.00000000 4
                  0.00000000 3.67887592 16.59300000 1
                 -1.59300000 6.43803286 16.59300000 1
                  -1.59300000 4.59859490 15.94475000 2
                  -3.18600000 7.35775184 15.94475000 2
                   0.00000000 3.67887592 18.53775000 2
                  -1.59300000 6.43803286 18.53775000 2
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                  4.77900000 4.59859490 15.00000000 4
                  3.18600000 7.35775184 15.00000000 4
                  3.18600000 3.67887592 16.59300000 1
                  1.59300000 6.43803286 16.59300000 1
                  6.37200000 3.67887592 16.59300000 1
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                   2.59300000 4.59859490 15.94475000 2
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                   3.18600000 3.67887592 18.53775000 2
                   1.59300000 6.43803286 18.53775000 2
                   6.37200000 3.67887592 18.53775000 2
                  4.77900000 6.43803286 18.53775000 2
                  0.00000000 1.83943796 19.18600000 1
                  0.00000000 1.83943796 24.37200000 1
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                  1.59300000 0.91971898 26.96500000 1
                   0.00000000 1.83943796 21.13075000 2
                   0.00000000 1.83943796 26.31675000 2
                   1.59300000 0.91971898 23.72375000 2
                   1.59300000 0.91971898 28.90975000 2
                  3.18600000 1.83943796 19.18600000 1
                  3.18600000 1.83943796 24.37200000 1
                  6.37200000 1.83943796 19.18600000 1
                  6.37200000 1.83943796 24.37200000 1
                  4.77900000 0.91971898 21.77900000 3
                  4.77900000 0.91971898 26.96500000 1
                  7.96500000 0.91971898 21.77900000 3
                  7.96500000 0.91971898 26.96500000 1
                   3.18600000 1.83943796 21.13075000 2
                   3.18600000 1.83943796 26.31675000 2
                   6.37200000 1.83943796 21.13075000 2
                   6.37200000 1.83943796 26.31675000 2
                   4.77900000 0.91971898 23.72375000 2
                   4.77900000 0.91971898 28.90975000 2
                   7.96500000 0.91971898 23.72375000 2
                   7.96500000 0.91971898 28.90975000 2
                 -1.59300000 4.59859490 19.18600000 1
                 -1.59300000 4.59859490 24.37200000 1
                 -3.18600000 7.35775184 19.18600000 1
                 -3.18600000 7.35775184 24.37200000 1
                  0.00000000 3.67887592 21.77900000 3
                  0.00000000 3.67887592 26.96500000 1
                 -1.59300000 6.43803286 21.77900000 3
                 -1.59300000 6.43803286 26.96500000 1
                  -1.59300000 4.59859490 21.13075000 2
                  -1.59300000 4.59859490 26.31675000 2
                  -3.18600000 7.35775184 21.13075000 2
                  -3.18600000 7.35775184 26.31675000 2
                   0.00000000 3.67887592 23.72375000 2
                   0.00000000 3.67887592 28.90975000 2
                  -1.59300000 6.43803286 23.72375000 2
                  -1.59300000 6.43803286 28.90975000 2
                  1.59300000 4.59859490 19.18600000 1
                  1.59300000 4.59859490 24.37200000 1
                  0.00000000 7.35775184 19.18600000 1
                 0.00000000 7.35775184 24.37200000 1
                  4.77900000 4.59859490 19.18600000 1
                  4.77900000 4.59859490 24.37200000 1
                  3.18600000 7.35775184 19.18600000 1
                  3.18600000 7.35775184 24.37200000 1
                  3.18600000 3.67887592 21.77900000 3
                 3.18600000 3.67887592 26.96500000 1
                  1.59300000 6.43803286 21.77900000 3
                  1.59300000 6.43803286 26.96500000 1
                  6.37200000 3.67887592 21.77900000 3
                  6.37200000 3.67887592 26.96500000 1
                  4.77900000 6.43803286 21.77900000 3
                  4.77900000 6.43803286 26.96500000 1
                   1.59300000 4.59859490 21.13075000 2
                   1.59300000 4.59859490 26.31675000 2
                   0.00000000 7.35775184 21.13075000 2
                   0.00000000 7.35775184 26.31675000 2
                   4.77900000 4.59859490 21.13075000 2
                   4.77900000 4.59859490 26.31675000 2
                   3.18600000 7.35775184 21.13075000 2
                   3.18600000 7.35775184 26.31675000 2
                   3.18600000 3.67887592 23.72375000 2
                   3.18600000 3.67887592 28.90975000 2
                   1.59300000 6.43803286 23.72375000 2
                   1.59300000 6.43803286 28.90975000 2
                   6.37200000 3.67887592 23.72375000 2
                   6.37200000 3.67887592 28.90975000 2
                   4.77900000 6.43803286 23.72375000 2
                   4.77900000 6.43803286 28.90975000 2
                   4.77900000 0.91971898 30.00000000 4
                   7.96500000 0.91971898 30.00000000 4
                   0.00000000 3.67887592 30.00000000 4
                  -1.59300000 6.43803286 30.00000000 4
                   3.18600000 3.67887592 30.00000000 4
                   1.59300000 6.43803286 30.00000000 4
                   1.59300000 0.91971898 30.00000000 4
                   4.77900000 6.43803286 30.00000000 4
                   6.37200000 3.67887592 30.00000000 4

%endblock AtomicCoordinatesAndAtomicSpecies

MeshCutoff 400.0 Ry # Energy cut-off for 3D mesh
kgrid_cutoff 8. Ang

#%block kgrid_Monkhorst_Pack
#1 0 0 0.
#0 1 0 0.
#0 0 1 0.
#%endblock kgrid_Monkhorst_Pack

xc.functional LDA
xc.authors CA
PAO.BasisSize DZP

%block PAO.Basis

Ga 3
   n=3 2 2
       0.00 0.00
   n=4 0 2
        0.00 0.00
   n=4 1 1 P 1
        0.00
In 3
 n=4 2 1
     5.50
     1.00
 n=5 0 2
     0.00 0.00
     1.00 1.00
 n=5 1 2 P
     0.00 0.00
     1.00 1.00
%endblock PAO.Basis

PAO.EnergyShift 0.038 Ry

MD.TypeOfRun CG
MD.NumCGsteps 200
MD.MaxCGDispl 0.1 Ang # Maximum atomic displacement
MD.MaxForceTol 0.03 eV/Ang # Tolerance in the maximum
MD.UseSaveXV T
MD.VariableCell .false.
MD.MaxStressTol 0.5 GPa
MD.UseSaveCG T

MaxSCFIterations 800 # Max. number of iterations in SCF.
DM.MixingWeight 0.5 # weight of mixing in the DM for convergence
DM.NumberPulay 3 # Number of previous steps of DM for mixing
DM.Tolerance 1.d-4 # Tolerance in differences of DM
DM.UseSaveDM true
SolutionMethod diagon # diagonalizacion, order-N, TD-DFT
WriteMDXmol true

SpinPolarized .false. # spin polarization

WriteEigenvalues .true.
#WriteKbands .true.
WriteBands .true.
SaveElectrostaticPotential .true.
SaveTotalPotential .true.
WriteWaveFunctions .true.
WriteMullikenPop 1
COOP.Write .true.

#BandLinesScale ReciprocalLatticeVectors
%block BandLines
1 0.5 0.0 0.5 L
20 0.5 0.0 0.0 M
20 0.0 0.0 0.0 \Gamma
45 0.0 0.0 0.5 A
%endblock BandLines

Question information

Language:
English Edit question
Status:
Solved
For:
Siesta Edit question
Assignee:
No assignee Edit question
Solved by:
Nick Papior
Solved:
2020-09-17
Last query:
2020-09-17
Last reply:
2020-09-16
Nick Papior (nickpapior) said : #1

You have to play with the mixing weight, in your case you have chosen an extremely high value!

edwin (yusu) said : #2

Thank you

This means I need to lower the MaxSCFIterations ?

Thank you

Best Nick Papior (nickpapior) said : #3

No, you have to change the mixing weight to something smaller. MaxSCFIterations has nothing to do with mixing weight.

edwin (yusu) said : #4

Thanks Nick Papior, that solved my question.