Author Topic: missing bonds after optimization  (Read 3002 times)

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Offline Anurag Chaudhury

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missing bonds after optimization
« on: March 27, 2017, 19:31 »
After optimizing a Phosphorene sheet doped with a Sulphur atom, the bond between the S atom and adjacent P atom vanished, although the bond length between them is in accordance with previous reported results. Keeping the bond length same, can the bond be made to reappear? What is the criterion which ATK applies to show a bond between 2 atoms? 

Offline Petr Khomyakov

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Re: missing bonds after optimization
« Reply #1 on: March 27, 2017, 22:32 »
In the Builder, you may select Graphics->Properties->Atoms, and then increase Fuzz factor until you see "missing bonds" in your structure.

Offline Anders Blom

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Offline Anurag Chaudhury

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Re: missing bonds after optimization
« Reply #3 on: March 28, 2017, 02:22 »
Thanks a lot. :)