[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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