[Wien] ELNES (intensity versus angle)

[Gavin Abo]

I see the same error in Wien2k 12.1, if I set the RELATIVISTIC option in 
case.innes to 0 or 2.  It seems to work fine when it is set to 1.

The 12.1 userguide says that the default value when RELATIVISTIC is 
'not' given in case.innes is 1.  However, in 
$WIENROOT/SRC_telnes3/readinnes.f, it seems that it might be set to a 
default of 2 on line 239 with

relatype=2

You could try adding the two lines to your case.innes file as shown in 
your email below.

On 4/22/2013 3:46 AM, Hajar Nejati wrote:
> Dear Dr.Blaha and wien2k users
> I am calculating the ELNES spectrum with TELNES3 program in wien11 for 
> graphane structure(K C edge) .
> The case.innes file is:
>
> Graphane C K edge of first atom.
> 1 (atom)
> 1, 0 (n, l core)
> 285  (E-Loss of 1st edge in eV)
> 300 (energy of the incident electrons in keV)
> 0.0 45.0 0.05 (minimum energy, energy step, maximum energy)
> 3.06 1.87 (collection semiangle, convergence semiangle, both in mrad)
> 5 2 (NR, NT, defining the integration mesh in the detector plane)
> 0.5 (spectrometer broadening in eV)
> MODUS
> angle    (dscs wrt what?)
     RELATIVISTIC
     1
> END
>
> I have no problem when using "energy" for MODUS keyword, but when 
> using "angle" for MODUS keyword in case.innes, this error appears:
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image PC Routine Line Source
> telnes3 00000000004B7727 averagedangularxs      76    
> averagedangularxspectrum.f
> telnes3 0000000000409812     averagedangularsp      24 
> averagedangularspectrum.f
> telnes3 000000000040C255    calculateangulars         30 
> calculateangularspectrum.f
> telnes3 0000000000414539     MAIN__                    119 elnes.f
> telnes3 00000000004037DC     Unknown                 Unknown Unknown
> libc.so.6 00000036A501ECDD  Unknown                 Unknown Unknown
> telnes3 00000000004036D9 Unknown Unknown Unknown
> 0.214u 0.051s 0:01.98 13.1% 0+0k 1600+296io 0pf+0w
> error: command /softs/wien11/telnes3 telnes3.def failed
>
> what should I do to get "intensity versus angle" spectrum?
> thanks

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