[Wien] Role of sgroup program

[saurabh samant]

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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