QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Inaoton on March 27, 2018, 08:23

Title: Properties of an optimized structure along a defined bond orientation
Post by: Inaoton 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?

Title: Re: Properties of an optimized structure along a defined bond orientation
Post by: Petr Khomyakov on March 27, 2018, 12:47

The answer is yes if the (100) direction for your crystal is aligned with x-axis.