[Wien] AFM

[Gavin Abo]

I think "case.struct_supergroup NOT present!!!" can be ignored and is 
not a problem in this case, since it looks like you specified the 
symmetry operation instead as:

Program input is: "1.0 0.0 0.0 0.5 0.0 1.0 0.0 0.5 0.0 0.0 1.0 0.5 "

I think the problem is how you specified the input, which results in the 
error "Fortran runtime error: Bad integer for item 1 in list input".  
This is because you have used real numbers like "1.0" in places where 
you need to use integers like "1".  So the input likely needs to be:

Program input is: "1 0 0 0.5 0 1 0 0.5 0 0 1 0.5 "

On 8/26/2013 1:22 PM, Antonio Vanderlei dos Santos - Fisica wrote:
>
>  dear users
>
> I'm trying to run a calculation antiferromagnetic and the following error appears.
>
>  Some could help me.
>
>  Commandline: *x afminput -up *
> Program input is: *"1.0 0.0 0.0 0.5 0.0 1.0 0.0 0.5 0.0 0.0 1.0 0.5 "*
>
> At line 227 of file afminput.f (unit = 5, file = 'stdin')
> Fortran runtime error: Bad integer for item 1 in list input
>   case.struct_supergroup NOT present!!!
>   It is strongly recommended that you copy the (nonmagnetic) supergroup
>   struct file to case.struct_supergroup (unless they are KLASSENGLEICH)
>   Otherwise:
>   You must specify a symmetry operation (rotation + translation vector)
>   which transforms the spin-up into the spin-dn atom (e.g. for AFM bcc Cr:)!
>    1 0 0  0.5
>    0 1 0  0.5
>    0 0 1  0.5
> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
> error: command   /home/wien2k/afminput upafminput.def   failed
>

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