Dear all, I am a new user of GULP. I want to calculate the forces acting on each atom in the supercell without any optimization. But I don’t know how can do it. I will appreciate if help me.
Samira
Dear Samira,
All the keywords that control the type of calculation are listed in the manual in section 3.2.9 as well as in the help text that comes with the code.
Regards,
Julian