回复： Re: [Wien] ask questions

[hongbo wang]

The structure is
  "_cell_length_a                     5.6120
_cell_length_b                     8.0099
_cell_length_c                     5.4473
_cell_angle_alpha                 87.9595
_cell_angle_beta                  86.0102
_cell_angle_gamma                 91.6115
Zn    0.51367   0.54203   0.40609   
  Zn    0.01648   0.03598   0.90646 
  F     0.52234   0.04464   0.40838  
F    0.01428   0.54264   0.90308 "
  When I used the "Castep",I can find the spacegroup in this structure.
  Thank you for your reply!
                                      
  

"B. Yanchitsky" <yan at im.imag.kiev.ua> 写道：
  hongbo wang wrote:
> Dear users:
> When I used the wien2k to look for symmtry of a system,I met a
> question.Owing to the lattice constant and atom positions that I can
> given are not very accurate,I can not find the spacegroup of it.
> I read the source code of "SRC_sgroup".I think "TOL" is a
> parameter to control the accuracy ,so I change it bigger. But it can
> not work.So I do not know what to do! if someone to know it ,please tell
> me.Thank you in advance!

We need a structure file to say more. With a large TOL it might work, but might not.
There might be also a bug in sgroup. Make sure that in your structure file
atoms not marked as nonequivalent.


Regards,
Bogdan Yanchitsky


Institute of Magnetism
Vernadsky Blvd., 36-b
03142 Kiev
UKRAINE

Tel. (+380-44) 444 34 20
Fax. (+380-44) 444 10 20


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