[Wien] symmetry error: negative position in rstruc

[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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