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shankar1729 / jdftx

JDFTx: software for joint density functional theory
http://jdftx.org
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ElecMinimize: State modified externally: resetting search direction. #318

Closed ColinBundschu closed 3 months ago

ColinBundschu commented 4 months ago

Intermittently in my calculations I am getting lines like this popping up in the middle of electronic relaxations. Given that I am not modifying the state externally, I assume this is an error.

shankar1729 commented 3 months ago

Not an error: the external here indicates that something other than the optimizer modified the state. This may happen in electronic minimize with variable fillings when the state of the minimizer needs to be set to the eigenbasis. When this modification happens, the minimizer state needs to be correspondingly reset, and that's where this message comes from.