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Restart if main CP2K calculation fails #258

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felipeZ opened this issue Jul 9, 2020 · 0 comments
Open

Restart if main CP2K calculation fails #258

felipeZ opened this issue Jul 9, 2020 · 0 comments
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felipeZ commented Jul 9, 2020

Problem

Currently when computing the molecular orbitals for a trajectory, which is required by several workflows, a first initial guess for the wave function is computed and then the molecular orbitals for the first point is computed. subsequently points use the previous step as as wave function guess.
The problem is in the last step, if a point doesn't converge, it fails and the calculation raise an error.

Solution

A sensible fix would be to recompute a guess for the calculation that didn't converge.

@iinfant76 any further comment?
@felipeZ felipeZ self-assigned this Jul 9, 2020
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