Dear Wien2k users, I have a question regarding the procedure to calculate EELS core-loss edges (TELNES3). In the Wien2k manual, the procedure described is: run_lapw x lapw1 x qtl -telnes x telnes3
However, I've found that some users add 'x lapw2 -qtl' like the procedure for XSPEC. run_lapw x lapw1 x lapw2 -qtl x qtl -telnes x telnes3 I observed that without the 'lapw2 -qtl', in the simulation, the onset of an edge is always at 0 eV not taking into account a proper/real onset of a spectrum. For example, let's say an edge presumably starting at 535 eV is simulated. If I enter the onset energy of 530 eV in .innes, the resulting .elnes file should have a spectrum starting from 5 eV (onset at 5 eV = 535 eV). However, the result shows the onset at 0 eV regardless of the onset energy set in .innew. On the other hand, if I include lapw2 -qtl, the onset energy in the resulting data shifts as expected, i.e. starting at 5 eV. Thus, I came to the conclusion that the simulation including 'x lapw2 -qtl' can correctly simulate the edges as opposed to the manual. Could anyone confirm whether this sounds right? or could anyone point out what I am missing here? For your information, the version that I used for this was wien2k 14.2. Thank you for reading and I will wait to hear any insight from experts! Best, H. Yun
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