[Wien] ELNES
M.-Y.Wu
M.Y.Wu at tnw.tudelft.nl
Thu Feb 10 10:54:18 CET 2005
Dear Kevin,
I changed nato to 100 and ndif to 200, but it doesn't work.
what I got in .telnes file is like this
# Atom 9, 1 n= 1 l= 0
# E-Loss 190.0 split 0.00 broadening 0.80
# Energy 200. keV
# ThetaX 0.00 ThetaY 0.00 mrad
# Double Bragg 0.00 mrad
# DeltaX 0.00 DeltaY 0.00 Cases-1= 0
# Lambda Max 4
# Choice L
# Formula N
# Euler Angles: 0.00 0.00 0.00
# Aperture 0.00 Convergence 0.00 mrad
# NR 1 NT 1
-2.05000 0.00000E+00?????????????? 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00
-2.00000 0.00000E+00?????????????? 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00
-1.95000 0.00000E+00?????????????? 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00
-1.90000 0.00000E+00?????????????? 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00
-1.85000 0.00000E+00?????????????? 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00
-1.80000 0.00000E+00?????????????? 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00
-1.75000 0.00000E+00?????????????? 0.00000E+00 0.00000E+00
0.00000E+00
......................................
Any other suggestions?
Best regards,
Mengyue
At 09:38 PM 2/6/2005, you wrote:
>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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> >Wien at zeus.theochem.tuwien.ac.at
> >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >
>
>
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