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

[Gavin Abo]

I'm not an expert on telnes3, but some comments below.

The WIEN2k 19.1 usersguide [1] on page 202 has:

/case.vtotal (I). Total crystal potential (can be generated by lapw0). 
Read if EXTEND POTENTIAL is used./

 From that statement, I suppose it means that after a spin-polarized 
calculation (runsp_lapw ...), NR2V needs changed to R2V in case.in0 [2] 
followed by executing "x lapw0" to output the two files case.vtotal 
(defined as unit 9 to lapw0 in x_lapw) and case.vtotaldn (written by 
SRC_lapw0/lapw0.F).

Your error message points to a possible interface code bug between lapw0 
and telnes3 as the program is looking for case.vtotalup instead of 
case.vtotal.

A workaround might be to copy case.vtotal to case.vtotalup before 
running "x telnes3 -up" while in the case directory (i.e., try2-omp in 
your case) with the command:

cp try2-omp.vtotal try2-omp.vtotalup

[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14623.html

On 1/4/2020 1:09 AM, sha haozhi wrote:
>
> 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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