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Re^3: linear bends, DLC and relaxed scan

Jonas Baltrusaitis
jonas-baltrusaitis@uiowa.edu

thank you both. There are several problems. First, Luca's approach generates structures via rsurface where bonds get rearranged and atoms move to make a different molecule. Just loook at step 1 and step 71, those are two different molecules. Very interesting, is it DLC generation fault?

With approach #1 I get step #27 fail to converge internals to cartesians after 100 iterations and aborts (both with DFt or RM1). I looked at the structure but didn;t see anything unusual, yet the calculation aborts

Could Alex take a look at this mess?

thanks

Jonas

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