Pseudopotential Code CASTEP
- Practical Electron Microscopy and Database -
- An Online Book -  

This book (Practical Electron Microscopy and Database) is a reference for TEM and SEM students, operators, engineers, technicians, managers, and researchers.


Among the various codes available for DFT calculations, two codes are commercially available and can be used to model ELNES: i) Pseudopotential code CASTEP, which was developed in University of Cambridge [1 - 2] ( and ii) WIEN2k which was developed at the Vienna University of Technology [3 - 4] (










[1] Payne, M.C., Teter, M.P., Allan, D.C., Arias, T.A., Joannopoulos, J.D., 1992. Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Rev. Mod. Phys. 64 (4), 1045 - 1097.
[2] Pickard, C.J., Payne, M.C., 1997. Ab initio EELS: beyond the fingerprint. In: Electron Microscopy and Analysis Group Conference EMAG97. IOP Publishing Ltd, pp. 179–182.
[3] Blaha, P., Schwarz, K., Sorantin, P., 1990. Full-potential, linearized augmented plane wave programs for crystalline systems. Comput. Phys. Commun. 59, 399–415.
[4] Hébert-Souche, C., Louf, P.-H., Blaha, P., Nelhiebel, M., Luitz, J., Schattschneider, P., Schwarz, K., Jouffrey, B., 2000. The orientation dependent simulation of ELNES. Ultramicroscopy 83 (1–2), 9–16.




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