Dear Gulp users,
I am looking to apply strain (1% or 2% for example) on my structure and then calculate properties on the strained structure ( elastic constants, frequency etc) to compare them with the similar quantities of the unstrained structure. To achieve that in GULP, I am having some questions and it will be really helpful to get any feedback on those:
What is the best approach to apply strain in GULP? I was thinking to use the “strain” keyword along with the “cstrain” option to define the strain direction and magnitude. Is this the correct way? I am assuming I still need to use “optimize” and “conp” keywords to perform optimization as well?
For the strained structure achieved in section1 (above), is the procedure to obtain the properties ( elastic constants, frequencies etc) same as for the unstrained structure?
Can the calculations of both unstrained and strained structures be achieved in a single GULP script by putting them one after the other?
Many thanks in advance.