No subject
Wed Jan 14 08:14:46 CET 2009
title (compound)
line 2: format (A4,23X,I3)
lattice type, NAT
-----Message d'origine-----
De=A0: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] De la part de D.A. =
Tompsett
Envoy=E9=A0: vendredi 23 janvier 2009 14:43
=C0=A0: A Mailing list for WIEN2k users
Objet=A0: [Wien] Bug in StructGen
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=20
at the file .struc_i it only has 4 atoms. Any advice would be greatly=20
appreciated. It seems that some part of the program is reading the NAT=20
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=3D0.00000000 Y=3D0.00000000 Z=3D0.00000000
MULT=3D 1 ISPLIT=3D 8
Fe1 NPT=3D 781 R0=3D0.00005000 RMT=3D 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=3D0.00000000 Y=3D0.50000000 Z=3D0.00000000
MULT=3D 1 ISPLIT=3D 8
Fe2 NPT=3D 781 R0=3D0.00005000 RMT=3D 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=3D0.50000000 Y=3D0.50000000 Z=3D0.00000000
MULT=3D 1 ISPLIT=3D 8
Fe3 NPT=3D 781 R0=3D0.00005000 RMT=3D 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=3D0.50000000 Y=3D0.00000000 Z=3D0.00000000
MULT=3D 1 ISPLIT=3D 8
Fe4 NPT=3D 781 R0=3D0.00005000 RMT=3D 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=3D0.00000000 Y=3D0.00000000 Z=3D0.50000000
MULT=3D 1 ISPLIT=3D 8
Fe5 NPT=3D 781 R0=3D0.00005000 RMT=3D 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=3D0.00000000 Y=3D0.50000000 Z=3D0.50000000
MULT=3D 1 ISPLIT=3D 8
Fe6 NPT=3D 781 R0=3D0.00005000 RMT=3D 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=3D0.50000000 Y=3D0.50000000 Z=3D0.50000000
MULT=3D 1 ISPLIT=3D 8
Fe7 NPT=3D 781 R0=3D0.00005000 RMT=3D 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=3D0.50000000 Y=3D0.00000000 Z=3D0.50000000
MULT=3D 1 ISPLIT=3D 8
Fe8 NPT=3D 781 R0=3D0.00005000 RMT=3D 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=3D0.75000000 Y=3D0.25000000 Z=3D0.60780300
MULT=3D 2 ISPLIT=3D 8
9: X=3D0.25000000 Y=3D0.75000000 Z=3D0.60780300
As1 NPT=3D 781 R0=3D0.00005000 RMT=3D 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=3D0.75000000 Y=3D0.25000000 Z=3D0.89219000
MULT=3D 2 ISPLIT=3D 8
10: X=3D0.25000000 Y=3D0.75000000 Z=3D0.89219000
As2 NPT=3D 781 R0=3D0.00005000 RMT=3D 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=3D0.25000000 Y=3D0.25000000 Z=3D0.39219700
MULT=3D 2 ISPLIT=3D 8
11: X=3D0.75000000 Y=3D0.75000000 Z=3D0.39219700
As3 NPT=3D 781 R0=3D0.00005000 RMT=3D 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=3D0.25000000 Y=3D0.25000000 Z=3D0.10780300
MULT=3D 2 ISPLIT=3D 8
12: X=3D0.75000000 Y=3D0.75000000 Z=3D0.10780300
As4 NPT=3D 781 R0=3D0.00005000 RMT=3D 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=3D0.75000000 Y=3D0.25000000 Z=3D0.25000000
MULT=3D 2 ISPLIT=3D 8
13: X=3D0.25000000 Y=3D0.75000000 Z=3D0.25000000
Sr1 NPT=3D 781 R0=3D0.00005000 RMT=3D 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=3D0.75000000 Y=3D0.75000000 Z=3D0.75000000
MULT=3D 2 ISPLIT=3D 8
14: X=3D0.25000000 Y=3D0.25000000 Z=3D0.75000000
Sr2 NPT=3D 781 R0=3D0.00005000 RMT=3D 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
--=20
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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