[Wien] symmetry error: negative position in rstruc

[Peter Blaha]

Put   "H" instead of "P" into your case.struct

Am 05.04.2012 03:32, schrieb Hong Jiang:
> Dear Prof. Blaha and wien2k users,
> Recently when I try to do a calculation using a structure generated by a home-made script, I found something very strange.
> The structure is a slab located in the center (around z=0.5), but sgroup will generate a new structure in which the slab is now located at the edge (z=0). If I choose to discard
> the sgroup structure, init_lapw always stopped at "symmetry" with the error message
>
> ERROR: negative position in rstruc. Please report
>
> I have updated restruc.f in SRC_symmetry as suggested by one of the emails in this mail-list last year, but it does not help. I can not find anything wrong in the struct file (see
> the attachment), and it can be displayed properly by XCrysDen.
>
> Could you give me some hints about how to solve this puzzle?
> Thank you very much in advance!
>
> Hong
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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