Author Topic: how to build phospherene nanoribbon in atkvnl with hydrogen passiviated edge  (Read 129 times)

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Offline sonal AGRAWAL

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Dear sir, I am facing issue with the builder in building phosphorene nanoribbon with hydrogen passivated edge, when I built phosphorene nanoribbon in 2016.03 version with builder plugin tool I have got all phosphorous hydrogen passivated. after deleting all hydrogens  except at edges and  after introducing buckling we have optimized the structure. Further that after the optimization we found that the geometry is not proper it is breaked. sir please help me out from this problem. I want to build blue and black phosphorene nanoribbon. 



Thanks

Offline mlee

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You know how to build phosphorene nanoribbon with hydrogen passivated edge. But your problem seems to see the broken bond after optimization. If it is, can you increase the Fuzz factor in the Graphics properties in the builder?

Offline sonal AGRAWAL

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where i can find this option

Offline mlee

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We don't support 2016.03 anymore. But usually it is located in the builder or viewer.
In the Graphics > Graphics Properties > Atoms, you may see Fuss factor as default is 1.10. Try to increase it.

Offline sonal AGRAWAL

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Thanks sir, I will try it.
and my ATKVNL version is 2016.4 by mistake i have written 20.16.03

Offline Petr Khomyakov

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2016.4 version is not supported either. You may consider applying for a free trial version of QuantumATK 2019.03-SP1 at https://www.synopsys.com/silicon/quantumatk.html to see the significant development and improvement of QATK capabilities and features since 2016.