bhourahine
commented
5 years ago Is this for general structures, or a specific case (could be atoms colliding during the dynamics if so)?
Open fbonafe opened 5 years ago
bhourahine
commented
5 years ago Is this for general structures, or a specific case (could be atoms colliding during the dynamics if so)?
fbonafe
commented
5 years ago 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:
Is this for general structures, or a specific case (could be atoms colliding during the dynamics if so)?
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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 } }