[Wien] Reg. Rkmax and K point

Santhy Jaiker k_santhy79 at yahoo.co.in
Mon Feb 25 13:10:52 CET 2008


Dear all,
   
  For finding the suitable RKmax and K point for a transition metal or compound, i am running the SCF calculation with RKmax range 7 to 10.5 with step of 0.5.  Similarly, For k point with increment of 1000 or 2000 upto 0.00001Ry of energy convergence.  Simultaneously i am looking the other parameters like  CTO, Fermi energy, DIS... that the energy is properly converges or not.  But it takes very long time, before going to volume optimization or mini.  If there is any other shorter method  is available, to find the suitable RKmax and K point.
   
  Thanks in advance.
   
  Regards,
  Santhy Jaiker
   

       
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