Dear Prof. Blaha, Thanks a lot for your prompt reply! It does apparently work with 'H', but then I am puzzled: I would think that 'H' implies that the lattice constants a=b, but in my case, a = 2*b. I wonder whether it is correctly initialized even init_lapw can finish without any errors.
Hong On 04/05/2012 02:25 PM, Peter Blaha wrote: > 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 >> >> >> >> >> >> >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
