[Wien] A probable bug in TELNES program
Hajar Nejati
hajar.nejatipoor at yahoo.com
Sun Jan 29 10:31:24 CET 2017
Dear Wien2k developers
I'm calculating the ELNES spectra of some two-dimensional materials such as 1T-TaS2 monolayer. With wien2k 11, 12, 14.2 and 16.1, the sulfur K edge spectrum of the monolayers tas2, vs2 and nbs2 are wrong because they are zero at the energy range of zero (edge) up to about 5 eV.I completely checked and tested my structures, and I am sure that they are correct.
I think this is a bug that exists in the TELNES3 program of Wien2k, which has remained up to now.It is worthwhile to mention that this bug have occurred for other two dimensional materials that I have investigated.
Let me know if more information is needed.Please help me what is the source of this.
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