[Wien] [Wien2K] help for EELS calculations in a spin-polarized system

[sha haozhi]

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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