Dear All,
I was wondering that when we tried to optimize the bulk system, how could we choose the optimization condition? Usually, bulk system is larger than unit, so it may take a long time to get the optimization geometry. So can we set the max force and max stress larger than unit cell? for example, my optimization condition for the unit cell is max force=0.05eV/A and max stress=0.05eV/A. When I use the unit cell to form the central region of my device and Cu as electrode to do bulk system relaxation, I choose max force=1eV/A and max stress=1eV/A. And if it is acceptable, how can I decide which kind of condition is good enough for a further analysis?
And another thing is that when I got the optimized geometry, the copper layers in the bulk system get torsion, I am not able to form the device from bulk using the function in quantumwise. what should I do? The optimized geometry configuration is attached.
Thank you.
Jenny
