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• Re: Very slow Ni convergence Re: Very slow Ni convergence I have also tried to create a Nickel 3x3 slap and it converges as well for me using just LDA.
  
  Created on: 3 Sep 2010 | 12:50
  
  3 Sep 2010 | 12:50
• Re: Very slow Ni convergence Re: Very slow Ni convergence Please try attached.I could get the system converged with it in 69 steps.Please note that exchange_correlation(LSDA or SGGA) must be designated explicitly in the script in order to do spin-polarized calculation properly.
  
  Created on: 2 Sep 2010 | 11:04
  
  2 Sep 2010 | 11:04
• Re: Example Script??? Re: Example Script??? Thanks I will try that.Jacob
  
  Created on: 2 Sep 2010 | 10:48
  
  2 Sep 2010 | 10:48
• Re: Very slow Ni convergence Re: Very slow Ni convergence Increasing the history to 15 seems to improve, as the dE term now actually manages to reach the set limit of 1e-06. However, the dH term keeps oscillating and doesn't become smaller than the set limit.
  
  Created on: 2 Sep 2010 | 07:34
  
  2 Sep 2010 | 07:34

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