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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