zigzag silicene nanoribbon (ZSiNR) junction

[sweta]

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???

 

[Petr Khomyakov]

There is no script and log file attached.

[sweta]

PFA

[Petr Khomyakov]

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.

[sweta]

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.

[sweta]

Please reply. why attached script is showing error message?

[Petr Khomyakov]

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.