[Wien] Role of sgroup program

[Michael Sluydts]

Hello Saurabh,

Sgroup will try to find the smallest primitive cell by maximizing the 
symmetry. This gives you the same structure.

Since this lowers the amount of inequivalent positions it does reduce 
the freedom (so if you want to give one of them a slight nudge and break 
the symmetry you may not be able to do that within the higher 
symmetrical spacegroup).

You should also make sure the struct files you are feeding into sgroup 
have sufficient decimals in their positions for instance a position at 
1/3 may not be recognised when you feed sgroup 0.33300000 but will be 
recognized 0.3333333333 which may affect the output structure.

You may wish to give us some more information on those errors you get if 
you don't switch to the sgroup-generated struct though since that does 
not seem normal to me in first instance.


Regards,

Michael Sluydts

Op 24/06/2013 10:43, saurabh samant schreef:
> 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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