[Wien] symmetry error: negative position in rstruc

[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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>