[Wien] Please help for AFM calculation

[Madhav Ghimire]

Dear all,
     I am trying to perform the AFM calculations on iridate compounds a
number of times by following the faq provided in
http://www.wien2k.at/reg_user/faq/afm.html.  For that, I selected the afm
calculation from w2web and edit the case.inst (as guided in wien2k
userguide for NiO case). I flipped the spin for Ir and equal occupancy for
O atoms as shown below.
Ir
Xe 5
4, 3,3.0  N
4, 3,3.0  N
4,-4,4.0  N
4,-4,4.0  N
5, 2,2.0  N
5, 2,2.0  N
5,-3,1.0  N  <=== spin flipped
5,-3,2.0  N  <=== spin flipped
6,-1,1.0  N
6,-1,1.0  N
Na
Ne 1
3,-1,1.0  N
3,-1,0.0  N
......
......
......
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N  <=== equal occup for up/dn
2,-2,1.0  N  <=== equal occup for up/dn
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N  <=== equal occup for up/dn
2,-2,1.0  N  <=== equal occup for up/dn

<=== indicates the region where I flipped the spin/equal occup for up/dn in
case.inst.
After saving this, I continue with lstart upto spin-polarized mode. Then
selected antiferromagnetic calculation>>
continued with >> yes continue with afminput
   >> x afminput
   >> specified TRANSLATION VECTOR as 0.0, 0.0, 0.66 for Ir.
While executing the command, I got the following information:

case.struct_supergroup present
 The super and subgroups are KLASSENGLEICH
 You must specify a translation vector which transforms the
 spin-up into the spin-dn atom (e.g.: 0.5,0.5,0.5 for AFM bcc Cr)!
rrot not found
0.007u 0.000s 0:00.01 0.0%	0+0k 8+0io 0pf+0w

Here, I found that rrot not found.
Due to this, case.inclmcopy_st is completely empty and shows an error in
scf cycles as

>   stop error: the required input file naioafm.inclmcopy for the next step could not be found

Could anyone help me to identify where I did mistake and how I have to
generate the case.struct_supergroup. I will be very thankful and glad to
you.
Thanks in advance
-- 
M. P. Ghimire
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