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Investigate LOBPCG convergence in silicon supercells #41

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antoine-levitt opened this issue Oct 30, 2019 · 3 comments
Closed

Investigate LOBPCG convergence in silicon supercells #41

antoine-levitt opened this issue Oct 30, 2019 · 3 comments
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@antoine-levitt
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On #40 with supercell = [3,1,1] and display_progress=true in the eigensolver, the eigensolver fails to converge. Not sure if there are not enough extra bands or if we're doing something wrong. Need to investigate this to do David's thing. Also not sure what convergence criteria people typically take for the iterative eigensolver, but I'm pretty sure it's way less tight than what we do now.

@mfherbst I hope you don't mind, I'm kinda using the issue tracker as a TODO list...
@mfherbst mfherbst added the bug Something isn't working label Oct 30, 2019
@mfherbst
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No I don't. Will be fun more fun once we implement it :). I'm actually on David's thing right now playing with it and ran into the same issue 😄.

@antoine-levitt
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Possibly just me being stupid in #42...

@antoine-levitt
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Fixed in #42, was definitely me being stupid

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