Dear Wien2k experts and users, Recently, I’m calculating the EELS spectra of a spin-polarized system (LuFeO3 related material) using Wien2K 19.1. I followed the guide in the manual but some errors happened and I can’t figure out how to solve it.
(a) After invoking ‘x tenels3 -up’, there was a warning message in case.outputenls file like “:WARN : bad integral E= La= l= i= 0Typ= I= 0.51E-07err = 0.64E-09 or 1% q= 0.20E+00”. However, the result seems right. (b) When I added ‘EXTEND POTENTIAL’ term and set Rmax = 3 in case.innes, a fatal error happened and I didn’t know what cause it. rtl: severe (24): end-of-file during read, unit 19, file .../try2-omp.vtotalup Image PC Routine Line Source telnes3 00000000004DCD1B Unknown Unknown Unknown telnes3 00000000004FA2E2 Unknown Unknown Unknown telnes3 0000000000455065 ewp_init_ 291 ewp_init.f telnes3 00000000004494A8 extend_wien2k_pot 79 extend_wien2k_potential.f telnes3 000000000041A7FE insld_ 147 insld.f telnes3 000000000041758C hfsd_ 52 hfsd.f telnes3 000000000040FADA corewavefunction_ 113 corewavefunction.f telnes3 0000000000414285 MAIN__ 80 elnes.f telnes3 0000000000404FA2 Unknown Unknown Unknown libc-2.17.so 00002B869E9D53D5 __libc_start_main Unknown Unknown telnes3 0000000000404EA9 Unknown Unknown Unknown 0.014u 0.013s 0:00.08 25.0% 0+0k 0+0io 0pf+0w error: command .../telnes3 uptelnes3.def failed (c) To get the spectrum of a spin-polarized atom like Fe, should I do the calculations for spin up and down and then add the spectra directly? When doing the spin up calculation, I invoked both ‘x qtl -telnes -up’ and ‘x qtl -telnes -dn’, do I need to do this again when doing the spin down calculation or I can directly run ‘x telnes3 -dn’? (d) The experimental spectrum (from STEM) I get is an average signal of oxygen atoms located in a layer. To compare the simulated result with the experimental one, can I calculate the spectra of these oxygen atoms separately and then add them together? My case.innes is as follows: “LuFeO-try2 O-K 33 1 0 528.00 300 -8.0000 32.0000 0.1000 26.00 25.00 # collection semi-angle and convergence semi-angle 50 2 # NR NT 1.00 DETECTOR POSITION 0.000 0.000 MODUS energy SELECTION RULE n LSELECTION RULE d INITIALIZATION y y y y RELATIVISTIC 1 ORIENTATION SENSITIVE 90.00 0.00 0.00 QGRID U END” Thanks a lot if there are some suggestions. Best wishes. Haozhi Sha
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