[Wien] ELNES (intensity versus angle)

[Gavin Abo]

Correction:

It's line 309 in $WIENROOT/SRC_telnes3/modules.F when there is no 
RELATIVISTIC in case.innes.
The line 239 in readinnes.f is used as a safeguard in case an invalid 
number is entered after RELATIVISTIC in case.innes.

On 4/22/2013 2:47 PM, Gavin Abo wrote:
> 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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