Siesta

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

Link existing bug