QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: hsuya on January 2, 2020, 08:35

Title: Measuring lattice constant
Post by: hsuya on January 2, 2020, 08:35

After I have optimized a geometry, how can I check what is the lattice constant after optimization?

Title: Re: Measuring lattice constant
Post by: Jess Wellendorff on January 2, 2020, 09:52

It will be printed in the log file. But most easy to select the optimizwed BulkConfiguration on the Lab Floor, and use Text Representation widget to see info on lattice constants, atomic positions, etc.

Title: Re: Measuring lattice constant
Post by: Petr Khomyakov on January 2, 2020, 09:55

In addition, I would suggest going through our Introduction to QuantumATK to get an overview on basic features of QuantumATK, see https://docs.quantumatk.com/tutorials/intro_quantumatk/intro_quantumatk.html. For geometry optimization, see also https://docs.quantumatk.com/tutorials/geometry_optimization/geometry_optimization.html.