[Wien] Role of sgroup program

[Peter Blaha]

Some spacegroup have "2 different settings"  (the origin of the cell is 
shifted to another position). Wien2k requires a setting WITH inversion 
symmetry at the origing and sgroup will do this for you in case of a 
spinel-structure.

Other structures do not have this problem with settings and it is not 
necessary to follow sgroup, except when it would reduce the unitcell 
size (making it eg. 16 atoms instead of 64, ...)

On 06/24/2013 10:43 AM, saurabh samant wrote:
> Dear Peter Blaha & WIEN2k users,
> I am using WIEN2k 12.1 version. During initialization through w2web
> while viewing outputsgroup we can accept either the case.struct file
> generated by sgroup (which changes the position coordinates of the atoms
> in the primitive cell) or keep our original file. According to UG
> default is the latter one. Does they both refer to same structure? For
> TiC both cases run without error.  Does the properties calculated from
> both structure file should be same?
>   For some complicated compunds e.g. spinel compounds #227 fd-3m, we
> have to accept the struct file generated by sgroup to run an error free
> SCF. It changes the position coordinates of the atoms in the primitive
> cell whose original input was origin choice 2 of space group fd-3m .Does
> it still refer to the same structure but with a different primitive cell
> Thanks in advance,
> with regards,
> Saurabh Samanta
>
>
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-- 

                                       P.Blaha
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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: 
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