Hello everybody
I ve just starterd using ATK and it is confusing me
. I am an MD guy and i know that we always need to relax the material and to get the optimized lattice constant, I have a couple of questions:
1- If i need to build my crystal, i know that i can go to database and select my material, but this gives me just a unit cell so how can i create a super cell?
2- Let's say that i want just to find the optimized lattice constant, do i still have to select a calculator in the script manager?
3- Whenever i try to find the optimized lattice constant, i select the material from the data base and then i select a DFT calculator and then i insert optimizegeometry but in the end i get the same initial lattice constant that i specified, am I missing something?
4- i searched in the forum how to relax the material and i found one script, but i didnt know how to use it or more specifically where to copy the script so that the software find it when i call it as a module.
One last comment, i think that it will be good to write a very basic tutorial that explain the main steps to do a simulation. Moreover some pdf files are missing in the website, (403 error page not found)
Any help will be valuable for me.
Thanks
Raouf