[Wien] Space group not found

[Peter Blaha]

sgroup is a C-program! You need to specify a proper (compatible) 
C-compiler for this.

cd $WIENROOUT/SRC_sgroup
edit  Makefile    and try different c-compilers (icc, cc,..)
make


> I've just installed WIEN2k_06.03 into an Opteron cluster with dual core AMD Opteron 2.4 GHz computing nodes, SL4, Intel compiler and libraries. There were no errors in the compilation. I tested the installation with pure bcc Fe. First, I tried to run a calculation (runsp_lapw)  with a system previously initialized in my local computer and the results coincide very well. But when I tried to initialize it directly in the cluster, I got this message in the sgroup step:
>  
>  
> -----> continue with sgroup or edit the bccFe.struct file (c/e)
> c
> >   sgroup      (11:29:22) Error in find_space_group(), space group not found.
> Error in find_space_group(), space group not found.
> diff: bccFe.outputsgroup: No such file or directory
> diff: bccFe.outputsgroup1: No such file or directory
> Error in find_space_group(), space group not found.
> 0.000u 0.003s 0:00.00 0.0%      0+0k 0+0io 0pf+0w
> error: command   /home3/iglesias/WIEN2k_06.03/sgroup -wi bccFe.struct -wo bccFe.struct_sgroup  -set-TOL=0.00001   failed
> 
>  
> 
> I have tried to recompile again with some different options in the compiler and checked it against the installation in my own computer and still cannot see where the problem comes from. I have not been able to find anything like this in the mailing list.
> 
> Any hints would be welcome!
> 
> Cheers
> 
>  
> 
> Roberto Iglesias
> 
>  
> 
>  
> 
> 
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> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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