MULTEM is a powerful and advanced collection of C++ routines with CUDA support, designed to perform efficient and accurate multislice simulations for various TEM experiments such as HRTEM, STEM, ISTEM, ED, PED, CBED, ADF-TEM, ABF-HC, EFTEM, and EELS.
I think you have a typo in your scherzer defocus formula. According to Kirkland, the inner paranthesis is
(2*n-0.5)
, whereas you have(2*n-1.0)
.https://github.com/Ivanlh20/MULTEM/blob/da3aeca4705e88066555d46627b401207437146e/src/host_device_functions.cuh#L153