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

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Sep 10 07:42:19 UTC 2019


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!).


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


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

 You received this message because you are subscribed to the Google Groups "cp2k" group.
 To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com.
 To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/f54e024c-53bb-414a-9d05-b185288a69d9%40googlegroups.com.

More information about the CP2K-user mailing list