Hi Everyone,

I am running some of my big simulations on my institutions high performance computer (HPC) using the CASTEP binary. I am using .param and .cell files generated by material studio as my input files. I have ran a few quick work-function calculations and I have noticed that constraining the bulk only impacts the work function when I run the calculations on the HPC? When ran locally using materials studio they show, as expected, different work functions. I have checked and the .cell file does not contain the bulk constraints I have put on the system? has anyone else noticed this and is there a solution?

Best

James