[Wien] Please help for AFM calculation

[Stefaan Cottenier]

>       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.

Mind the 'or' at the end of step 5. The most straightforward procedure 
is to go up to step 5 only (i.e. use runsp_lapw, not runafm_lapw).

Step 6 can save you one half of the computation time, but is not so 
straightforward. If you run into trouble here, just go for the longer 
and easier procedure, and stop after step 5.

Stefaan



   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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