[Wien] x symmetry

[Peter Blaha]

I could reproduce your problem  (after manually fixing the struct file you sent)

I include a modified SRC_symmetry/rstruct.f routine, which fixes this problem.

Regards

Am 30.06.2011 05:59, schrieb shiyaojun:
> Dear all wien2k users:
> When I execute "x symmetry" in the web interface, it display "-3 missing", then Fe3 was deleted. No warning or error goes with this tip. The following is the Fe16N2.struct
> Fe16N2
> B LATTICE,NONEQUIV.ATOMS: 471_Immm
> MODE OF CALC=RELA unit=bohr
> 10.771443 10.772443 11.772998 90.000000 90.000000 90.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> N NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 7.0
> LOCAL ROT MATRIX: &! nbsp; 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 2: X=0.00000000 Y=0.00000000 Z=0.29278000
> MULT= 2 ISPLIT= 8
> ATOM 2:X= 0.00000000 Y=0.00000000 Z=0.70722000
> Fe1 NPT= 781 R0=0.00005000 RMT= 1.8000 Z: 26.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> ! &nbs p; 0.0000000 0.0000000 0.0000000
> ATOM 3: X=0.24288000 Y=0.24288000 Z=0.00000000
> MULT= 4 ISPLIT= 8
> ATOM 3:X= 0.75712000 Y=0.75712000 Z=0.00000000
> ATOM 3:X= 0.75712000 Y=0.24288000 Z=0.00000000
> ATOM 3:X= 0.24288000 Y=0.75712000 Z=0.00000000
> Fe2 NPT= 781 R0=0.00005000 RMT= 1.8000 Z: 26.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> ATOM 4: X=0.00000000 Y=0.50000000 ! Z=0.25000000
> MULT= 2 ISPLIT= 8
> ATOM 4:X= 0.00000000 Y=0.50000000 Z=0.75000000
> Fe3 NPT= 781 R0=0.00005000 RMT= 1.8000 Z: 26.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 0 NUMBER OF SYMMETRY OPERATIONS
>
>
>
> --
> Ph.D. Candidate
> Yaojun Shi
> College of Materials Science and Engineering
> Nanjing University of Science and Technology
> Nanjing 210094, P. R. China
> Tel/Fax: (+86 +25) 84315159
> Email: shiyaojun at 163.com <mailto:shiyaojun at 163.com>
>
> <mailto:shiyaojun at 163.com>
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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