[Wien] Accuracy test

santhy kathirvelu k_santhy79 at yahoo.co.in
Mon Jul 16 12:56:45 CEST 2007


    Dear wien2k users,
           I am trying to  find the enthalpy of formation AmBn system.  For that I need the energy of AmBn, A and B  system. Is this the condition, I have to choose RMT for A and B.  Then does the accuracy test for RKMAX and  K-point.  My doubt is that first accuracy  test should be done AmBn and then applies those value to A and B or vice versa.   
           Because when I tried for FeTi system, RKMAX obtained from  AmBn is not suitable to Fe-BCC system.  
          Thank you in advance.
               Regards,
  Santhy Jaiker
    
       
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