[Octopus-users] bug while converging eigenstates

[Tonatiuh Rangel]

Dear all,

I am trying to do a casida calculation with octopus-2.0.1

I start by a ground state calculation.
And then I change to CalculationMode = unocc to converge more unoccupied
states.

I run it several times in order to converge more states at each run.

At a certain point it crashes giving me the following error:
...
Eigenstate #   77:     converged. Iterations:    1   [Res = 0.65E-09]
Eigenstate #   78:     converged. Iterations:    1   [Res = 0.56E-09]
Eigenstate #   79:     converged. Iterations:    1   [Res = 0.74E-09]
Eigenstate #   80:     converged. Iterations:    1   [Res = 0.68E-09]
Eigenstate #   81:     converged. Iterations:    1   [Res =  NaN    ]
Eigenstate #   82:     converged. Iterations:    1   [Res =  NaN    ]
Eigenstate #   83:     converged. Iterations:    1   [Res =  NaN    ]
Eigenstate #   84:     converged. Iterations:    1   [Res =  NaN    ]
...

I noticed that it was going wrong when it started to re-converge states
that were already converged.
Lets say that at run # 5 I converged until eigenstate 80. Then, at the
following run octopus restarted but it did not take into account that
eigenstates 1 to 80 were already converged. Instead it re-started to
converge them all.
So at  run # 5 I had 80 eigenstates converged and at the next run I had
only 20 eigenstates converged.
After re-running octopus a several times I arrive to the error I mentioned
(Res = NaN)

What could be the problem?






Below I add my inp file
############################################################################
#Generalities.
############################################################################
verbose = 30
SystemName = "np"
CalculationMode = unocc
fromScratch = no
Units = "eVA"

###############################################################################
# Species.
###############################################################################
XYZCoordinates = "adjusted.xyz"

%Species
 "C" | 12.0107 | spec_ps_tm2 | 6 | 1 | 1
 "H" | 1.00794 | spec_ps_tm2 | 1 | 0 | 0
 "N" | 14.0067 | spec_ps_tm2 | 7 | 1 | 1
%
#################################
# Unoccupied States
#################################
NumberUnoccStates = 60

###############################################################################
# Mesh description.
###############################################################################
BoxShape = minimum
Radius  = 5.0
Spacing = 0.18

###############################################################################
# Exchange and Correlation.
###############################################################################
XFunctional = lda_x
CFunctional = lda_c_pw

ExtraStates = 2
##################SCF########################################################
MaximumIter = 200
EigenSolverMaxIter = 4000
EigenSolverFinalToleranceIteration = 15
EigenSolverInitTolerance = 1e-2
EigenSolverFinalTolerance = 1e-5