Author Topic: zigzag silicene nanoribbon (ZSiNR) junction  (Read 3015 times)

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Offline sweta

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zigzag silicene nanoribbon (ZSiNR) junction
« on: November 27, 2019, 15:30 »
hello all,

I have constructed ZSiNR-biphenyl-ZSiNR junction geometry. But when I optimize it, then it shows an error message. Geometry with script and error message are attached herewith.

Please reply what I did wrong???
how I can get optimized geometry of ZSiNR-biphenyl-ZSiNR junction???

 

Offline Petr Khomyakov

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Re: zigzag silicene nanoribbon (ZSiNR) junction
« Reply #1 on: November 27, 2019, 23:44 »
There is no script and log file attached.

Offline sweta

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Re: zigzag silicene nanoribbon (ZSiNR) junction
« Reply #2 on: November 28, 2019, 07:04 »
PFA

Offline Petr Khomyakov

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Re: zigzag silicene nanoribbon (ZSiNR) junction
« Reply #3 on: November 28, 2019, 12:14 »
The 2014 version is no longer supported. Please consider upgrading to a newer version. You may apply for a free trial version here https://www.synopsys.com/silicon/quantumatk.html.

Offline sweta

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Re: zigzag silicene nanoribbon (ZSiNR) junction
« Reply #4 on: November 28, 2019, 14:36 »
Please ensure that the script is correct and will work well with higher version of atk?
Further, if it working well then which trial version is useful either semiconductors or materials/ academics.
« Last Edit: November 28, 2019, 15:01 by sweta »

Offline sweta

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Re: zigzag silicene nanoribbon (ZSiNR) junction
« Reply #5 on: December 5, 2019, 10:08 »
Please reply. why attached script is showing error message?

Offline Petr Khomyakov

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Re: zigzag silicene nanoribbon (ZSiNR) junction
« Reply #6 on: December 6, 2019, 15:02 »
Please apply for a free trial version at https://eval.synopsys.com/, and you will be able to test it for this and other devices.

For general guidelines on device calculations please take a look at https://docs.quantumwise.com/technicalnotes/negf_convergence_guide/negf_convergence_guide.html. There is an issue with your device calculation or setup of the device because the force report shows some gigantic magnitudes for forces acting on some some specific atoms, see your log file.