[Wien] AFM

[swati chaudhury]

hi,
  case.struct_supergroup is not a problem. If you specify symmetry operation, automatically programme will run.
best wishes
Swati Chaudhury


________________________________
 From: Gavin Abo <gsabo at crimson.ua.edu>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Tuesday, 27 August 2013 1:40 AM
Subject: Re: [Wien] AFM
 


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  
> 

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130826/551fb2d5/attachment-0001.htm>