[Wien] Bug in StructGen
wmppemam@lg.ehu.es
wmppemam at lg.ehu.es
Fri Jan 23 19:24:59 CET 2009
I do not know if it has been changed in the last versions, but in previous
versions StructGen did not "like" monoclinic structures with the
monoclinic angle equal to 90.00 degrees. If you were interested in doing
calculations with a monoclinic exactly equal to 90 degrees, you had to
generate the struct file puting some false value of 90.01 or whatever, and
correct it afterwards by hand. maybe this is your problem
regards,
*************************************************
J. Manuel Perez-Mato
Fac. Ciencia y Tecnologia,
Universidad del Pais Vasco, UPV
48080 BILBAO,
Spain
tel. +34 946012473
fax. +34 946013500
*************************************************
On Fri, 23 Jan 2009, D.A. Tompsett wrote:
> 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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