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 i
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 ma
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. Accord
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