Failed to do geometry optimization with cDFT

[zhonger]

If we do sqnm geometry optimization with constraint DFT, the calculation will be stuck after the first SCF loop as below:

    GeomOpt - Iter:    0 MaxF:   0.04987714 Ha/a0 E:   -7179.38849647 Ha dE:     0.00000000 Ha

    sqnm: search direction has magnitude          0.01859027
      back_lm: Initial energy is     -7179.388496 Ha
      back_lm: Magnitude of grad_f.p is     0.185903E-01
  Entering build_Becke_weights
  Error in process    1
  Error in process    1
  Error in matrix_scale:         20        33
  Error in matrix_scale:         20        33

Here are the input files of the example.

Conquest_input

IO.Title    PtNP Oh 2layers
IO.Coordinates  coord_PtNP_Oh2_0.in
IO.FractionalAtomicCoords T
IO.Iprint 3
IO.WriteOutToFile F
IO.AtomChargeOutput T
IO.DumpChargeDensity T

## General Parameters
General.NumberOfSpecies 1
General.PseudopotentialType  hamann
General.FunctionalType 101
General.PartitionMethod  Hilbert
General.CheckDFT T
General.LoadDM  F
General.MaxTime 154800   # 43h

## Moving Atoms.
AtomMove.TypeOfRun sqnm
AtomMove.MaxForceTol 0.0005
AtomMove.ReuseL F           # reusing K for diagon
AtomMove.NumSteps 500

## Basis Sets
Basis.BasisSet PAOs

## Energy Minimisation
minE.SelfConsistent T
#minE.LTolerance 1.0e-5
minE.SCTolerance 1.0e-8
SC.LinearMixingFactor 0.2
SC.KerkerPreCondition T
SC.KerkerFactor 0.2
SC.MaxIters  1000
SC.MinIters  0
#SC.MaxEarly  0
#SC.MaxPulay  5
SC.MakeInitialChargeFromK F
SC.BeckeWeights T
SC.BeckeAtomicRadii T

##Integration Grid
Grid.GridCutoff 100
#Grid.PointsAlongX 4
#Grid.PointsAlongY 4
#Grid.PointsAlongZ 4

## Finding Density Matrix
DM.SolutionMethod diagon
Diag.kT   0.002
Diag.MPMesh T
Diag.MPMeshX 1
Diag.MPMeshY 1
Diag.MPMeshZ 1
Diag.BlockSizeR 19
Diag.BlockSizeC 19

## Atomic Information
%block ChemicalSpeciesLabel
 1 195.08  Pt
%endblock

## cDFT
cDFT.Perform_cDFT      T
cDFT.Type              1
cDFT.MaxIterations     50
cDFT.Tolerance         1e-4
cDFT.NumberAtomGroups  1

%block cDFT.AtomGroups
 1  1  17.0  cPt
%endblock

%block cPt
55
%endblock

coord_PtNP_Oh2_0.in

            43.3865902815             0.0000000000             0.0000000000
             0.0000000000            43.3865902815             0.0000000000
             0.0000000000             0.0000000000            43.3865902815
        55
           0.0000000000        0.0000000000        0.0000000000     1  F F F
           0.0866667396        0.0000000000        0.0866667396     1  T T T
           0.0000000000        0.0866667396        0.0866667396     1  T T T
          -0.0866667396        0.0000000000        0.0866667396     1  T T T
           0.0000000000       -0.0866667396        0.0866667396     1  T T T
           0.0866667396        0.0866667396        0.0000000000     1  T T T
          -0.0866667396        0.0866667396        0.0000000000     1  T T T
          -0.0866667396       -0.0866667396        0.0000000000     1  T T T
           0.0866667396       -0.0866667396        0.0000000000     1  T T T
           0.0866667396        0.0000000000       -0.0866667396     1  T T T
           0.0000000000        0.0866667396       -0.0866667396     1  T T T
          -0.0866667396        0.0000000000       -0.0866667396     1  T T T
           0.0000000000       -0.0866667396       -0.0866667396     1  T T T
           0.1733334791        0.0000000000        0.1733334791     1  T T T
           0.0000000000        0.1733334791        0.1733334791     1  T T T
          -0.1733334791        0.0000000000        0.1733334791     1  T T T
           0.0000000000       -0.1733334791        0.1733334791     1  T T T
           0.1733334791        0.1733334791        0.0000000000     1  T T T
          -0.1733334791        0.1733334791        0.0000000000     1  T T T
          -0.1733334791       -0.1733334791        0.0000000000     1  T T T
           0.1733334791       -0.1733334791        0.0000000000     1  T T T
           0.1733334791        0.0000000000       -0.1733334791     1  T T T
           0.0000000000        0.1733334791       -0.1733334791     1  T T T
          -0.1733334791        0.0000000000       -0.1733334791     1  T T T
           0.0000000000       -0.1733334791       -0.1733334791     1  T T T
           0.0866667396        0.0866667396        0.1733334791     1  T T T
          -0.0866667396        0.0866667396        0.1733334791     1  T T T
          -0.0866667396       -0.0866667396        0.1733334791     1  T T T
           0.0866667396       -0.0866667396        0.1733334791     1  T T T
           0.1733334791        0.0866667396        0.0866667396     1  T T T
           0.0866667396        0.1733334791        0.0866667396     1  T T T
          -0.0866667396        0.1733334791        0.0866667396     1  T T T
          -0.1733334791        0.0866667396        0.0866667396     1  T T T
          -0.1733334791       -0.0866667396        0.0866667396     1  T T T
          -0.0866667396       -0.1733334791        0.0866667396     1  T T T
           0.0866667396       -0.1733334791        0.0866667396     1  T T T
           0.1733334791       -0.0866667396        0.0866667396     1  T T T
           0.0866667396        0.0866667396       -0.1733334791     1  T T T
          -0.0866667396        0.0866667396       -0.1733334791     1  T T T
          -0.0866667396       -0.0866667396       -0.1733334791     1  T T T
           0.0866667396       -0.0866667396       -0.1733334791     1  T T T
           0.1733334791        0.0866667396       -0.0866667396     1  T T T
           0.0866667396        0.1733334791       -0.0866667396     1  T T T
          -0.0866667396        0.1733334791       -0.0866667396     1  T T T
          -0.1733334791        0.0866667396       -0.0866667396     1  T T T
          -0.1733334791       -0.0866667396       -0.0866667396     1  T T T
          -0.0866667396       -0.1733334791       -0.0866667396     1  T T T
           0.0866667396       -0.1733334791       -0.0866667396     1  T T T
           0.1733334791       -0.0866667396       -0.0866667396     1  T T T
           0.0000000000        0.0000000000        0.1733334791     1  T T T
           0.1733334791        0.0000000000        0.0000000000     1  T T T
           0.0000000000        0.1733334791        0.0000000000     1  T T T
          -0.1733334791        0.0000000000        0.0000000000     1  T T T
           0.0000000000       -0.1733334791        0.0000000000     1  T T T
           0.0000000000        0.0000000000       -0.1733334791     1  T T T