Dear Joshua, The turboEELS code was originally developed to compute valence-loss spectra. If you are interested in the excitations of the semi-core or core electrons, you need to have a pseudopotential which includes those states. From my experience, I computed EELS for some materials with two types of pseudopotentials, one including semi-core states and the other without them, and I saw peaks in the spectra corresponding to the excitations of the semi-core electrons only when they were included in the pseudopotential.
To study the core loss spectra, you probably can try to use other techniques, e.g. you can have a look in this paper: J. A. Soininen, A. L. Ankudinov, and J. J. Rehr, Phys. Rev. B 72, 045136 (2005) HTH Best regards, Iurii -- Dr. Iurii Timrov Postdoctoral Researcher Swiss Federal Institute of Technology Lausanne (EPFL) Laboratory of Theory and Simulation of Materials (THEOS) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________________ From: [email protected] <[email protected]> on behalf of Joshua Taillon <[email protected]> Sent: Thursday, April 14, 2016 3:23 PM To: [email protected] Subject: [Pw_forum] TurboEELS for core-loss spectra Hello, I have been investigating using QE/TDDFPT/turboEELS to simulate EELS spectra. Thus far I have been able to reproduce the diamond plasmon spectrum using the example provided in Timrov et al.'s Computer Physics Communications paper. My area of interest is not in the low-loss region, but rather in the ELNES of the core loss edges of Si, C, and O. From what I can tell turboEELS should be able to do this, but I am uncertain of where to begin. My initial attempt to increase the the 'end' parameter did not work to reproduce the core edge. Are there any examples/tutorials for core-loss spectra? All the examples in the TDDFPT folder end at 50 eV or below. Thank you, Josh Taillon -- Joshua Taillon Materials Science and Engineering University of Maryland - College Park e: [email protected] w: (301) 405-3314 www: www.joshuataillon.com _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
