[Wien] ELNES
Jorissen Kevin
Kevin.Jorissen at ua.ac.be
Wed Feb 2 19:02:04 CET 2005
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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