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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