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Author Topic: Properties of an optimized structure along a defined bond orientation  (Read 2018 times)

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Offline Inaoton

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Properties of an optimized structure along a defined bond orientation
« on: March 27, 2018, 08:23 »
Hello ATK team
                 I want to calculate properties of a bulk structure along a defined bond direction e.g (100), (111)...
                 So for (100), during optimization, should I fix y and z coordinates of the atoms involved in the bond in the atomic constraints?
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Offline Petr Khomyakov

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Re: Properties of an optimized structure along a defined bond orientation
« Reply #1 on: March 27, 2018, 12:47 »
The answer is yes if the (100) direction for your crystal is aligned with x-axis.
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