[Wien] symmetry error: negative position in rstruc

[Peter Blaha]

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
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
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>>> Wien mailing list
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>>
>
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-- 

                                       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/
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