symmetry would normally detect a "monoclinic" angle, but so far I've excluded 120.0 degrees and always considered this a "hexagonal" cell.
I can easily fix this, but we may run into other problems, if users want to have a "real" hexagonal lattice, but forget to put "H" instead of "P". In any case, I attach a modified rstruct.f subroutine for SRC_symmetry. On the other hand you can also fix it easily by changing your angle gamma during initialization from 120.0 to something else (120.1) ..... Am 05.04.2012 08:37, schrieb Hong Jiang: > 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 >> > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- 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/ -------------------------------------------------------------------------- -------------- next part -------------- A non-text attachment was scrubbed... Name: rstruc.f Type: text/x-fortran Size: 21731 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120405/a2c083cf/attachment-0001.f>
