e khodayar e.khod... at gmail.com
Mon Jan 6 20:57:21 UTC 2020

In the main output file geometry optimization,  at the end of  geometry 
optimisation step, I have the following information:

--------  Informations at step =    53 ------------
  Optimization Method        =                   CG
  Total Energy               =       -94.0112708604
  Real energy change         =        -0.0000036472
  Decrease in energy         =                  YES
  Used time                  =              343.953

  Convergence check :
  Max. step size             =         0.0006162087
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                  YES
  RMS step size              =         0.0002737159
  Conv. limit for RMS step   =         0.0010000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0005305121
  Conv. limit for gradients  =         0.0010000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0002356500
  Conv. limit for RMS grad.  =         0.0010000000
  Conv. in RMS gradients     =                  YES
shows all criteria have been satisfied, then write GEOMETRY OPTIMIZATION 
COMPLETED, after that it start to reevaluating energy at the minimum and 
give me this,                                         Total energy:        
Now my question is which total energy i have to use for my data? and why it 
do reevaluating energy?
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