Dear Everyone, I'm a new user of siesta. I'm now doing a calculation within a non-conventional cell of bcc-W, which has a z-axis along the 1 1 0 direction. I found a phenomenon that with larger number of 110 layers, there will be increasing forces on the 110 direction. The same phenomenon was also confirmed on Cu 111 slab geometry. My mentor suggest me to consider the eggbox effect, I tseted a series of FilterCutoff close to the meshcutoff, the forces on individual atoms lowered by almost one order of magnitude, but still at the level of 5E-3 eV/Ang. My mentor suggested me to consider EggboxRemove further. I studied the part in the manual, and used eggbox_checker.py to get the energy difference versus displacement in real space, but no idea how can I get the Fourier coefficients. Could you provide some guide?
Any help is greatly appreciated. Best regards, Yi Wang ------------------------------------------- Yi Wang School of Materials Science and Engineering Nanjing University of Science and Technology
