Author Topic: How to check the bond angle of the crystal  (Read 73 times)

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Offline Bertha_He

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How to check the bond angle of the crystal
« on: June 27, 2019, 09:20 »
Dear experts,
          I am using ATK 2016.04,I want to know how to check the bond angle of the crystal in the software.I am looking forward to your answer.Thank you.

Sincerely,
Bertha

Offline Petr Khomyakov

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Re: How to check the bond angle of the crystal
« Reply #1 on: June 27, 2019, 21:25 »
In more recent versions of QuantumATK, there exist Measure Tools in the Builder/Viewer to measure bond distance, angles between bonds and so on. In older versions, one may compute angles in a script, using atomic Cartesian coordinates, for example.

Offline Bertha_He

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Re: How to check the bond angle of the crystal
« Reply #2 on: June 28, 2019, 03:43 »
In more recent versions of QuantumATK, there exist Measure Tools in the Builder/Viewer to measure bond distance, angles between bonds and so on. In older versions, one may compute angles in a script, using atomic Cartesian coordinates, for example.
Thank you for your reply.I want to know how the old version should be computed using scripts. Can you give me an example?

Offline Petr Khomyakov

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Re: How to check the bond angle of the crystal
« Reply #3 on: June 28, 2019, 10:49 »
Unfortunately, we do not support 2016.4 version any longer. This functionality is available in newer versions. Please consider upgrading to a recent QuantumATK version at https://www.synopsys.com/silicon/quantumatk.html, where you can apply for a free trial version.

Offline Martin_QW

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Re: How to check the bond angle of the crystal
« Reply #4 on: June 28, 2019, 16:07 »
In 2016.4 you should be able to find a tool in the builder called Z-matrix (under coordinate tools). If you select 3 atoms the angle should be shown between them