[Octopus-users] octopus 3.0 crash

[fampl at usc.es]

Dear octopus-users,

I have performing a non-collinear calculation in Pt13 cluster. The  
octopus3.0 crash without any debug information about the error. I  
attach the input file as well as the xyz file.

Best Regards,
Manuel.
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13
titulo
Pt      0.157309    0.060870   -6.998157
Pt      2.695723    0.049839   -6.738991
Pt      0.092763    2.490382   -6.146716
Pt      2.692204    2.487676   -5.876946
Pt      1.308359    4.795332   -5.386796
Pt      1.346105   -2.353379   -6.158441
Pt      1.175120    1.348101   -3.746895
Pt     -1.507520    1.447830   -4.325174
Pt      3.919540    1.344445   -3.811603
Pt     -0.183497    3.648049   -3.530849
Pt      2.561331    3.631345   -3.358571
Pt     -0.181813   -0.813518   -4.613841
Pt      2.589519   -0.860884   -4.344532
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systemName = "Pt13"

CalculationMode = gs

radius   = 5.5
spacing  =  0.15

SpinComponents = non_collinear
RelativisticCorrection = spin_orbit

Units = ev_angstrom
XCFunctional = gga_x_pbe + gga_c_pbe

%Species
  "Pt" | 195.08 | hgh | 78 | 2 | 0
%


XYZCoordinates = "Pt13-BBP.xyz"
LCAOStart = lcao_states
#SCFinLCAO = yes
EigenSolver = cg
#EigenSolverFinalToleranceIteration = 7
#EigenSolverMaxIter = 6000

TypeOfMixing = broyden

NumberUnoccStates = 7
MaximumIter = 400
TypeofMixing = 2
Mixing = 0.1
ElectronicTemperature = 0.000861734
#MixNumberSteps = 3

#ConvRelDens = 1e-05
#ConvAbsDens = 0

SpecDampMode = 1
SpecDampFactor = 0.11
SpecEnergyStep = 0.005
LinBroadening = 0.0309232
LinEnergyStep = 0.000272116
LinMinEnergy = 0
LinMaxEnergy = 20
MoveIons = no
#Output = density + ELF + wfs
#OutputHow = dx