[Wien] ELNES (intensity versus angle)

[Hajar Nejati]

I set "RELATIVISTIC" key to 1 in case.innes (and "MODUS" key to angle), but this error eppears:

isplit needs to be 99 - see error file

that telnes3.error is:
Orientation resolved calculation selected and DOS has to be calculated, but ISPLIT is not 99

what is its means?




________________________________
 From: Gavin Abo <gsabo at crimson.ua.edu>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Tuesday, April 23, 2013 1:17 AM
Subject: Re: [Wien] ELNES (intensity versus angle)
 


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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