[Wien] lapw1.error

santhy kathirvelu k_santhy79 at yahoo.co.in
Wed Jul 11 18:09:51 CEST 2007


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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