[Wien] Bug in StructGen
D.A. Tompsett
dat36 at cam.ac.uk
Fri Jan 23 14:42:39 CET 2009
Dear All,
I believe that I have come across a bug in StructGen.
I am attempting to input the following .struct file. There are 14 ineqiv
atoms. However when I click "Save Structure" in w2web it hangs. When I look
at the file .struc_i it only has 4 atoms. Any advice would be greatly
appreciated. It seems that some part of the program is reading the NAT
field of line 2 of the .struct file with the wrong character width.
Thanks for any help,
David Tompsett.
Title P LATTICE,NONEQUIV.ATOMS: 14 3 P2
RELA
10.487602 10.487602 23.396708 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Fe1 NPT= 781 R0=0.00005000 RMT= 2.2400 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Fe2 NPT= 781 R0=0.00005000 RMT= 2.2400 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 3: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Fe3 NPT= 781 R0=0.00005000 RMT= 2.2400 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 4: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Fe4 NPT= 781 R0=0.00005000 RMT= 2.2400 Z: 26.0
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
Fe5 NPT= 781 R0=0.00005000 RMT= 2.2400 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 6: X=0.00000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Fe6 NPT= 781 R0=0.00005000 RMT= 2.2400 Z: 26.0
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=0.50000000
MULT= 1 ISPLIT= 8
Fe7 NPT= 781 R0=0.00005000 RMT= 2.2400 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 8: X=0.50000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Fe8 NPT= 781 R0=0.00005000 RMT= 2.2400 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 9: X=0.75000000 Y=0.25000000 Z=0.60780300
MULT= 2 ISPLIT= 8
9: X=0.25000000 Y=0.75000000 Z=0.60780300
As1 NPT= 781 R0=0.00005000 RMT= 1.9900 Z: 33.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 10: X=0.75000000 Y=0.25000000 Z=0.89219000
MULT= 2 ISPLIT= 8
10: X=0.25000000 Y=0.75000000 Z=0.89219000
As2 NPT= 781 R0=0.00005000 RMT= 1.9900 Z: 33.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 11: X=0.25000000 Y=0.25000000 Z=0.39219700
MULT= 2 ISPLIT= 8
11: X=0.75000000 Y=0.75000000 Z=0.39219700
As3 NPT= 781 R0=0.00005000 RMT= 1.9900 Z: 33.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 12: X=0.25000000 Y=0.25000000 Z=0.10780300
MULT= 2 ISPLIT= 8
12: X=0.75000000 Y=0.75000000 Z=0.10780300
As4 NPT= 781 R0=0.00005000 RMT= 1.9900 Z: 33.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 13: X=0.75000000 Y=0.25000000 Z=0.25000000
MULT= 2 ISPLIT= 8
13: X=0.25000000 Y=0.75000000 Z=0.25000000
Sr1 NPT= 781 R0=0.00005000 RMT= 2.1500 Z: 38.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 14: X=0.75000000 Y=0.75000000 Z=0.75000000
MULT= 2 ISPLIT= 8
14: X=0.25000000 Y=0.25000000 Z=0.75000000
Sr2 NPT= 781 R0=0.00005000 RMT= 2.1500 Z: 38.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
2 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
2
--
David A. Tompsett
Quantum Matter Group
Cavendish Laboratory
J. J. Thomson Avenue
Cambridge CB3 0HE
U.K.
Tel: +44 7907 566351 (mobile)
Fax: +44 1223 337351
http://www-qm.phy.cam.ac.uk/
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