[CP2K-user] [CP2K:12191] Convergence during Geometry optimization

[hut... at chem.uzh.ch]

Hi

your simulation "converged" because there was no more progress
(step size = 0). The gradient is still large, so I would 
restart from the current geometry using
- a new initial Hessian
- increase accuracy (reduce EPS_DEFAULT and EPS_SCF) maybe other
  specific system dependent parameters (we don't have any idea what you did!).

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Kshatresh Dutta Dubey" 
Sent by: cp... at googlegroups.com
Date: 09/08/2019 03:16PM
Subject: [CP2K:12191] Convergence during Geometry optimization

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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