[Wien] ELNES

Jorissen Kevin Kevin.Jorissen at ua.ac.be
Sun Feb 6 21:38:55 CET 2005


Dear Menguye,

I think this will solve your problem :

go to $WIENROOT/SRC_telnes
edit param.inc
change NATO to a number >= 20 (you may want to change nato and ndif to numbers that will suffice for all cases, eg. nato=100, ndif=200)
make
cp telnes $WIENROOT

Please report back if the problem persists.

To PETER BLAHA :
I propose that you change in SRC_telnes/inilpw.f the line
999 return
to 
999 stop

This will make recognizing this kind of error easier.



Kevin Jorissen

EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics

UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium

tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be



-----Original Message-----
From: wien-admin at zeus.theochem.tuwien.ac.at on behalf of M.Y.Wu
Sent: Wed 2-2-2005 21:03
To: wien at zeus.theochem.tuwien.ac.at
Subject: RE: [Wien] ELNES
 
Hi, Kevin,

Thanks a lot for the reply. Here is the case.innes file.

Title: Atom 1 K Peak
9, 1            (atom)
1               (n core)
0               (l core)
0,0.05,30       (EMIN,DE,EMAX)
530, 0, .5      (E-Loss of 1st edge, split between edges, precision, all in eV)
200             (energy of the incident electrons (keV))
0, 0            (ThetaX, ThetaY in mrad)
0               (double of Bragg angle in mrad)
0, 0, 0         (DeltaX, DeltaY, Number of cases - 1: (0=1 case))
4               (LambdaMax)
L               (L for Line and P for Plane)
N               (N: Normal (l' DOS); F: Fine (l' m' DOS); H: HyperFine ...)
00.D0, 00.D0, 00.D0  (Euler's angles between the observator basis and the 
cristal basis in degrees)
0               (Spectrometer aperture in mrad)
0               (convergence angle in mrad)
1, 1            (NR, NT)


Best regards,

Mengyue






At 19:02 2-2-2005, you wrote:
>please post case.innes as well.
>
>thx
>
>Kevin Jorissen
>
>EMAT - Electron Microscopy for Materials 
>Science   (http://webhost.ua.ac.be/emat/)
>Dept. of Physics
>
>UA - Universiteit Antwerpen
>Groenenborgerlaan 171
>B-2020 Antwerpen
>Belgium
>
>tel  +32 3 2653249
>fax + 32 3 2653257
>e-mail kevin.jorissen at ua.ac.be
>
>
>________________________________
>
>Van: wien-admin at zeus.theochem.tuwien.ac.at namens M.-Y.Wu
>Verzonden: wo 2-2-2005 16:10
>Aan: wien-zeus.theochem.tuwien.ac.at
>Onderwerp: [Wien] ELNES
>
>
>
>Dear all,
>
>The program I am using now was released at 2004.6.30. While my case has
>some symmetry, I can get ELNES.  But while I set the symmetry to P1, the
>ELNES I got is zero everywhere but DOS is right. And while I used the old
>version, which one was released at 2003.1.18, it works fine. Could someone
>tell me what happens here?
>
>Best regards,
>Mengyue
>
>case.struct with P1 symmetry
>
>Title
>P   LATTICE,NONEQUIV.ATOMS: 20
>MODE OF CALC=RELA unit=ang
>    9.975868 14.074686  9.947522 90.000000 90.000000
>90.000000
>ATOM  -1: X=0.03330000 Y=0.25000000 Z=0.99431000
>            MULT= 1          ISPLIT= 8
>Ca1        NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 20.0
>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>ATOM  -2: X=0.96670000 Y=0.75000000 Z=0.00569000
>            MULT= 1          ISPLIT= 8
>Ca2        NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 20.0
>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>ATOM  -3: X=0.53330000 Y=0.25000000 Z=0.50569000
>            MULT= 1          ISPLIT= 8
>Ca3        NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 20.0
>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>ATOM  -4: X=0.46670000 Y=0.75000000 Z=0.49431000
>            MULT= 1          ISPLIT= 8
>Ca4        NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 20.0
>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>ATOM  -5: X=0.00000000 Y=0.00000000 Z=0.50000000
>            MULT= 1          ISPLIT= 8
>Mn1        NPT=  781  R0=0.00010000 RMT=    1.8000   Z: 25.0
>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>ATOM  -6: X=0.50000000 Y=0.00000000 Z=0.00000000
>            MULT= 1          ISPLIT= 8
>Mn2        NPT=  781  R0=0.00010000 RMT=    1.8000   Z: 25.0
>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>ATOM  -7: X=0.50000000 Y=0.50000000 Z=0.00000000
>            MULT= 1          ISPLIT= 8
>Mn3        NPT=  781  R0=0.00010000 RMT=    1.8000   Z: 25.0
>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>ATOM  -8: X=0.00000000 Y=0.50000000 Z=0.50000000
>            MULT= 1          ISPLIT= 8
>Mn4        NPT=  781  R0=0.00010000 RMT=    1.8000   Z: 25.0
>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>ATOM  -9: X=0.48986000 Y=0.25000000 Z=0.06593000
>            MULT= 1          ISPLIT= 8
>O 1        NPT=  781  R0=0.00010000 RMT=    1.6000   Z:  8.0
>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>ATOM -10: X=0.51014000 Y=0.75000000 Z=0.93407000
>            MULT= 1          ISPLIT= 8
>O 2        NPT=  781  R0=0.00010000 RMT=    1.6000   Z:  8.0
>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>ATOM -11: X=0.98986000 Y=0.25000000 Z=0.43407000
>            MULT= 1          ISPLIT= 8
>O 3        NPT=  781  R0=0.00010000 RMT=    1.6000   Z:  8.0
>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>ATOM -12: X=0.01014000 Y=0.75000000 Z=0.56593000
>            MULT= 1          ISPLIT= 8
>O 4        NPT=  781  R0=0.00010000 RMT=    1.6000   Z:  8.0
>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>ATOM -13: X=0.28728000 Y=0.03358000 Z=0.71211000
>            MULT= 1          ISPLIT= 8
>O 5        NPT=  781  R0=0.00010000 RMT=    1.6000   Z:  8.0
>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>ATOM -14: X=0.71272000 Y=0.96642000 Z=0.28789000
>            MULT= 1          ISPLIT= 8
>O 6        NPT=  781  R0=0.00010000 RMT=    1.6000   Z:  8.0
>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>ATOM -15: X=0.78728000 Y=0.03358000 Z=0.78789000
>            MULT= 1          ISPLIT= 8
>O 7        NPT=  781  R0=0.00010000 RMT=    1.6000   Z:  8.0
>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>ATOM -16: X=0.21272000 Y=0.96642000 Z=0.21211000
>            MULT= 1          ISPLIT= 8
>O 8        NPT=  781  R0=0.00010000 RMT=    1.6000   Z:  8.0
>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>ATOM -17: X=0.21272000 Y=0.53358000 Z=0.21211000
>            MULT= 1          ISPLIT= 8
>O 9        NPT=  781  R0=0.00010000 RMT=    1.6000   Z:  8.0
>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>ATOM -18: X=0.78728000 Y=0.46642000 Z=0.78789000
>            MULT= 1          ISPLIT= 8
>O 10       NPT=  781  R0=0.00010000 RMT=    1.6000   Z:  8.0
>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>ATOM -19: X=0.71272000 Y=0.53358000 Z=0.28789000
>            MULT= 1          ISPLIT= 8
>O 11       NPT=  781  R0=0.00010000 RMT=    1.6000   Z:  8.0
>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>ATOM -20: X=0.28728000 Y=0.46642000 Z=0.71211000
>            MULT= 1          ISPLIT= 8
>O 12       NPT=  781  R0=0.00010000 RMT=    1.6000   Z:  8.0
>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>     1      NUMBER OF SYMMETRY OPERATIONS
>   1 0 0 0.0000000
>   0 1 0 0.0000000
>   0 0 1 0.0000000
>         1
>
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>
>


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