thank you dear Walid
________________________________
From: Walid Hetaba <walid.het...@tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@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.
Best,
Walid
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 <gs...@crimson.ua.edu>
>To: A Mailing list for WIEN2k users <wien@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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>
>
>
>
>
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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.het...@tuwien.ac.at http://www.ustem.tuwien.ac.at/
DVR: 0005886
_______________________________________________
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