Populations: diagonalization error

[fbonafe]

If molecular orbital populations are calculated, dynamics fails with a diagonalization error:
Failure in diagonalisation routine ZHEEVR, unable to complete Cholesky factorization

Conditions when the issue is observed:

SpinPolarisation = Colinear{
UnpairedElectrons = 2.0
}
Analysis = {
ElectronDynamics = {
steps = 1344000
TimeStep = 0.025
Populations = Yes
Perturbation = Laser {}
EnvelopeShape = Sin2 {}
IonDynamics = Yes
InitialTemperature [k] = 60.0
FieldStrength [v/a] = 0.1
EulerFrequency = 200
}
}

[bhourahine]

Is this for general structures, or a specific case (could be atoms colliding during the dynamics if so)?

[fbonafe]

It's for an optimized structure, although I haven't tested it yet for other systems. El jue., 6 jun. 2019 a las 15:17, Ben Hourahine (<notifications@github.com>) escribió:

…

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