[Wien] ELNES (intensity versus angle)

Hajar Nejati hajar.nejatipoor at yahoo.com
Thu Apr 25 06:49:51 CEST 2013

thank you  dear Walid

 From: Walid Hetaba <walid.hetaba at tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Wednesday, April 24, 2013 7:34 AM
Subject: Re: [Wien] ELNES (intensity versus angle)

Dear Hajar,

there are now two ways to deal with this situation:

1) update to the actual version of WIEN2k_12.1. Then you would not
    have to deal with things like setting the ISPLIT value to 99.

2) you have to change your struct-file (case.struct) accordingly.
    This means, you have to change the value of ISPLIT to 99 manually. I
    think, it would be enough when you do this only for the atoms of
    interest (i.e. the edge you want to calculate). But it could also be
    possible that it is necessary to change all ISPLIT values in the
    struct-file to 99.

You can choose the method that best suits your needs.


Am 2013-04-24 08:02, schrieb 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
>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) 
>>angle    (dscs wrt what?) 
>    1
>>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?
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Dipl.-Ing. Walid Hetaba Vienna University of Technology
University Service Centre for Transmission Electron Microscopy
Wiedner Hauptstr. 8-10 / A-1040 Wien
T: +43 1 58801-45225
F: +43 1 58801-13899 walid.hetaba at tuwien.ac.at http://www.ustem.tuwien.ac.at/ DVR: 0005886
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