[Wien] lapw1.error

[Peter Blaha]

You must edit optimize.job and uncomment a runsp_lapw line (and comment 
run_lapw)

> Dear Wien2k users,
>      I am trying to find the energy and magnetic moment of Fe-BCC.  I used RMT=2.3, RKMAX=8, GMAX=12 and k-point=1000.  To find the optimized structure, I used the option "vary volume with constant a:b:c ratio" and  volume changes with -1,0,1%.  But I get error in lapw1. 
>    
>   'INILPW' - can't open unit: 18                                                
>    'INILPW' -        filename: Fe-BCC.vsp                                           
>    'INILPW' -        status: old          form: formatted                      
>    'LAPW1' - INILPW aborted unsuccessfully.
>    
>   When I had gone through the site http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-March/006903.html
>   Mr. Stefaan answered in that try to run it as non-spin polarized.  But my system is magnetic in nature. 
>    
>   Could some one able to help me?
>   Thanks in advance
>    
>   With regards,
>   Santhy Jaiker
>    
>    
> 
>  			
> ---------------------------------
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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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