[CP2K-user] Convergence during Geometry optimization

[Kshatresh Dutta Dubey]

Dear Users,

I am fairly new as a CP2K user. I am trying to optimize a structure using 
the semiempirical method PM6. The cp2k script works well and it finishes 
with normal termination. However, I am a little suspicious about the 
convergence as it shows only two criteria among four for convergence as 
satisfied as below. I will appreciate if someone could suggest whether 
everything is OK with optimization. 


 --------  Informations at step =     2 ------------
  Optimization Method        =                LBFGS
  Total Energy               =      -272.5853125316
  Real energy change         =         0.0000000001
  Decrease in energy         =                   NO
  Used time                  =               15.774

  Convergence check :
  Max. step size             =         0.0000000000
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                  YES
  RMS step size              =         0.0000000000
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.2097983795
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0015147239
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:    261
 --------------------------

 ***********************************************
 * Specific L-BFGS convergence criteria
 * WANTED_PROJ_GRADIENT and WANTED_REL_F_ERROR
 * satisfied .... run CONVERGED!
 ***********************************************

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