[Wien] Energy in SCF not converged

[santhy kathirvelu]

Dear Wien2k users,
   
  I am trying to find the enthalpy of formation for FeTi in B2 phase. I took RMT of Fe and Ti is 2, RKMAX=9, GMAX=12, mixer=0.2 and k-point=1000. 
   
  For Ti-HCP, RMT=2, RKMAX=9, GMAX=12, mixer=0.2 and k-point=1000. 
   
  For Fe-BCC, RMT=2, RKMAX=9, GMAX=12, mixer=0.05(because of magnetic nature) and k-point=1000.  During SCF calculation, for Fe-BCC system I got error that
  “Energy in SCF not converged”.  When I analyzed, the energy value is not converged and charge distance =0.00655.
   
  I think, If I increase the no of iteration, energy will converge.  If this is correct, how to increase the no. of iteration?   
   
  I have one more doubt, that the way I took RMT, RKMAX and k-point (accuracy test for RKMAX and k-point did for FeTi system, which value is applied to Ti and Fe system) for FeTi, Ti and Fe is correct?
   
  Thanks in advance
   
  Regards,
  Santhy Jaiker




with love,
 K. Santhy
 
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