geoopt_surf.out 60.1 KB
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 DBCSR| Multiplication driver                                               XSMM
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Maximum elements for images                                    UNLIMITED
 DBCSR| Multiplicative factor virtual images                                   1
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Number of 3D layers                                               SINGLE
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use RMA algorithm                                                      F
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87


  **** **** ******  **  PROGRAM STARTED AT               2019-03-14 14:30:41.198
 ***** ** ***  *** **   PROGRAM STARTED ON                        eu-login-04-ng
 **    ****   ******    PROGRAM STARTED BY                              danielep
 ***** **    ** ** **   PROGRAM PROCESS ID                                  8347
  **** **  *******  **  PROGRAM STARTED IN /cluster/scratch/danielep/Exercise-4-
                                           surface_energy

 CP2K| version string:                                          CP2K version 6.1
 CP2K| source code revision number:                                    svn:18464
 CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack xsmm plumed2       
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                          Tue Jan  8 14:38:34 CET 2019
 CP2K| Program compiled on                                        eu-login-00-ng
 CP2K| Program compiled for                            brutus-ivybridge-gfortran
 CP2K| Data directory path    /cluster/apps/cp2k/6.1/x86_64/gcc_6.3.0/openmpi_3.
 CP2K| Input file name                                           geoopt_surf.inp

 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                           BASIS_SET
 GLOBAL| Potential file name                                           POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                    crystal_6x6.xyz
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                geoopt_bulk
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                        GEO_OPT
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                                  LOW
 GLOBAL| Total number of message passing processes                             1
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| CPU model name :  Intel(R) Xeon(R) CPU E3-1284L v4 @ 2.90GHz

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal             32872624      32872624      32872624      32872624
 MEMORY| MemFree               1121684       1121684       1121684       1121684
 MEMORY| Buffers                     0             0             0             0
 MEMORY| Cached               25748792      25748792      25748792      25748792
 MEMORY| Slab                  4084056       4084056       4084056       4084056
 MEMORY| SReclaimable           612896        612896        612896        612896
 MEMORY| MemLikelyFree        27483372      27483372      27483372      27483372



                      ************* ******** ***********   
                     ************* **********************  
                     ****     **** ****      ***********   
                     ******** ****  *******     ****       
                     *******  ****   *******   ****        
                     ****     ****       ****  ****        
                     ****     **** **********  ****        
                      ****     **** ********    ****       
                     FRONTIERS IN SIMULATION TECHNOLOGY    
                                                           
                        C.J. Mundy, S. Balasubramanian,    
                     Ken Bagchi, J. Hutter, Ari Seitsonen  
                      IFW Kuo, T. Laino, J. VandeVondele   
                                 Version 1.0               

                                                           

 EWALD|                                                                 not used

 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.
 CHARGE_INFO| Total Charge of the Classical System:                     0.000000

 FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES!
 FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4
 FORCEFIELD| All missing parameters will not contribute to the potential energy!
 FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters


 SPLINE_INFO| Generating 1 splines for NONBONDED14 interactions 
              Due to 1 different atomic kinds
  ...1
 SPLINE_INFO| Number of unique splines computed:            1
 SPLINE_INFO| Done

 SPLINE_INFO| Generating 1 splines for NONBONDED interactions 
              Due to 1 different atomic kinds
  ...1
 SPLINE_INFO| Number of unique splines computed:            1
 SPLINE_INFO| Done

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                  YES
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.472

 *******************************************************************************
 ***                     STARTING GEOMETRY OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.277379029460600


 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2773790295
  Used time                  =               10.356
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.277442629717256


 --------  Informations at step =     1 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2774426297
  Real energy change         =        -0.0000636003
  Predicted change in energy =        -0.0000324296
  Scaling factor             =         0.0000000000
  Step size                  =         0.0016376632
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                9.927

  Convergence check :
  Max. step size             =         0.0016376632
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0005002283
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0001587974
  Conv. limit for gradients  =         0.0001000000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0000480889
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      2
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278253275193225


 --------  Informations at step =     2 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2782532752
  Real energy change         =        -0.0008106455
  Predicted change in energy =        -0.0007778541
  Scaling factor             =         0.0000000000
  Step size                  =         0.0412118370
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               10.467

  Convergence check :
  Max. step size             =         0.0412118370
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0124809719
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000622482
  Conv. limit for gradients  =         0.0001000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000203165
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      3
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278267806192475


 --------  Informations at step =     3 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2782678062
  Real energy change         =        -0.0000145310
  Predicted change in energy =        -0.0000086493
  Scaling factor             =         0.0000000000
  Step size                  =         0.0032043411
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               10.884

  Convergence check :
  Max. step size             =         0.0032043411
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0008880486
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000627115
  Conv. limit for gradients  =         0.0001000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000207427
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      4
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278310135707903


 --------  Informations at step =     4 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2783101357
  Real energy change         =        -0.0000423295
  Predicted change in energy =        -0.0000280192
  Scaling factor             =         0.0000000000
  Step size                  =         0.0082540624
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               10.801

  Convergence check :
  Max. step size             =         0.0082540624
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0022236055
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000643778
  Conv. limit for gradients  =         0.0001000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000208444
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      5
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278368981132472


 --------  Informations at step =     5 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2783689811
  Real energy change         =        -0.0000588454
  Predicted change in energy =        -0.0000388495
  Scaling factor             =         0.0000000000
  Step size                  =         0.0099118425
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               10.226

  Convergence check :
  Max. step size             =         0.0099118425
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0027895779
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000686905
  Conv. limit for gradients  =         0.0001000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000189869
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      6
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278435181447926


 --------  Informations at step =     6 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2784351814
  Real energy change         =        -0.0000662003
  Predicted change in energy =        -0.0000479465
  Scaling factor             =         0.0000000000
  Step size                  =         0.0092888118
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               10.557

  Convergence check :
  Max. step size             =         0.0092888118
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0031704287
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000544858
  Conv. limit for gradients  =         0.0001000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000149319
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      7
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278469233370809


 --------  Informations at step =     7 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2784692334
  Real energy change         =        -0.0000340519
  Predicted change in energy =        -0.0000259160
  Scaling factor             =         0.0000000000
  Step size                  =         0.0058364025
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               10.054

  Convergence check :
  Max. step size             =         0.0058364025
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0018723026
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000380042
  Conv. limit for gradients  =         0.0001000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000127982
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      8
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278480548101889


 --------  Informations at step =     8 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2784805481
  Real energy change         =        -0.0000113147
  Predicted change in energy =        -0.0000085302
  Scaling factor             =         0.0000000000
  Step size                  =         0.0037703333
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               10.025

  Convergence check :
  Max. step size             =         0.0037703333
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0010292934
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000368858
  Conv. limit for gradients  =         0.0001000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000122846
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      9
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278487026219900


 --------  Informations at step =     9 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2784870262
  Real energy change         =        -0.0000064781
  Predicted change in energy =        -0.0000040694
  Scaling factor             =         0.0000000000
  Step size                  =         0.0019682002
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               10.151

  Convergence check :
  Max. step size             =         0.0019682002
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0006113427
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000334993
  Conv. limit for gradients  =         0.0001000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000117654
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     10
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278500511087102


 --------  Informations at step =    10 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2785005111
  Real energy change         =        -0.0000134849
  Predicted change in energy =        -0.0000087081
  Scaling factor             =         0.0000000000
  Step size                  =         0.0031528669
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               10.164

  Convergence check :
  Max. step size             =         0.0031528669
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0009734868
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000279314
  Conv. limit for gradients  =         0.0001000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000106764
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     11
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278522604040703


 --------  Informations at step =    11 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2785226040
  Real energy change         =        -0.0000220930
  Predicted change in energy =        -0.0000146589
  Scaling factor             =         0.0000000000
  Step size                  =         0.0044241638
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               10.350

  Convergence check :
  Max. step size             =         0.0044241638
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0015606232
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000275057
  Conv. limit for gradients  =         0.0001000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000093451
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     12
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278547522307866


 --------  Informations at step =    12 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2785475223
  Real energy change         =        -0.0000249183
  Predicted change in energy =        -0.0000178741
  Scaling factor             =         0.0000000000
  Step size                  =         0.0068681488
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               10.068

  Convergence check :
  Max. step size             =         0.0068681488
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0023511174
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000231843
  Conv. limit for gradients  =         0.0001000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000087729
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     13
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278561126955656


 --------  Informations at step =    13 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2785611270
  Real energy change         =        -0.0000136046
  Predicted change in energy =        -0.0000103945
  Scaling factor             =         0.0000000000
  Step size                  =         0.0075889250
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               10.106

  Convergence check :
  Max. step size             =         0.0075889250
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0020033287
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000250293
  Conv. limit for gradients  =         0.0001000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000088283
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     14
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278565893327330


 --------  Informations at step =    14 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2785658933
  Real energy change         =        -0.0000047664
  Predicted change in energy =        -0.0000034842
  Scaling factor             =         0.0000000000
  Step size                  =         0.0038619779
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               10.180

  Convergence check :
  Max. step size             =         0.0038619779
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0009555397
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000242329
  Conv. limit for gradients  =         0.0001000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000084950
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     15
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278569240277677


 --------  Informations at step =    15 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2785692403
  Real energy change         =        -0.0000033470
  Predicted change in energy =        -0.0000021222
  Scaling factor             =         0.0000000000
  Step size                  =         0.0021056319
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               10.105

  Convergence check :
  Max. step size             =         0.0021056319
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0005431099
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000218363
  Conv. limit for gradients  =         0.0001000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000079934
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     16
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278575814537018


 --------  Informations at step =    16 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2785758145
  Real energy change         =        -0.0000065743
  Predicted change in energy =        -0.0000042188
  Scaling factor             =         0.0000000000
  Step size                  =         0.0030937769
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               10.063

  Convergence check :
  Max. step size             =         0.0030937769
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0008339608
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000179444
  Conv. limit for gradients  =         0.0001000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000071675
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     17
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278587082877289


 --------  Informations at step =    17 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2785870829
  Real energy change         =        -0.0000112683
  Predicted change in energy =        -0.0000074561
  Scaling factor             =         0.0000000000
  Step size                  =         0.0043512734
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               10.269

  Convergence check :
  Max. step size             =         0.0043512734
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0013822033
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000209419
  Conv. limit for gradients  =         0.0001000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000063768
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     18
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278600360601558


 --------  Informations at step =    18 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2786003606
  Real energy change         =        -0.0000132777
  Predicted change in energy =        -0.0000094190
  Scaling factor             =         0.0000000000
  Step size                  =         0.0046402325
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               10.219

  Convergence check :
  Max. step size             =         0.0046402325
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0019016393
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000182925
  Conv. limit for gradients  =         0.0001000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000062496
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     19
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278608348450511


 --------  Informations at step =    19 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2786083485
  Real energy change         =        -0.0000079878
  Predicted change in energy =        -0.0000060889
  Scaling factor             =         0.0000000000
  Step size                  =         0.0046273448
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               10.076

  Convergence check :
  Max. step size             =         0.0046273448
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0015066108
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000177145
  Conv. limit for gradients  =         0.0001000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000062428
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     20
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278611037344993


 --------  Informations at step =    20 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2786110373
  Real energy change         =        -0.0000026889
  Predicted change in energy =        -0.0000020266
  Scaling factor             =         0.0000000000
  Step size                  =         0.0022168038
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               10.175

  Convergence check :
  Max. step size             =         0.0022168038
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0006590680
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000178759
  Conv. limit for gradients  =         0.0001000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000058649
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     21
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278612508960258


 --------  Informations at step =    21 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2786125090
  Real energy change         =        -0.0000014716
  Predicted change in energy =        -0.0000009408
  Scaling factor             =         0.0000000000
  Step size                  =         0.0009058450
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               10.046

  Convergence check :
  Max. step size             =         0.0009058450
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                  YES
  RMS step size              =         0.0003110240
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000159951
  Conv. limit for gradients  =         0.0001000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000054357
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     22
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278615208585986


 --------  Informations at step =    22 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2786152086
  Real energy change         =        -0.0000026996
  Predicted change in energy =        -0.0000017392
  Scaling factor             =         0.0000000000
  Step size                  =         0.0012649827
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               10.018

  Convergence check :
  Max. step size             =         0.0012649827
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0004358416
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000124529
  Conv. limit for gradients  =         0.0001000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000048057
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     23
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278619687131502


 --------  Informations at step =    23 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2786196871
  Real energy change         =        -0.0000044785
  Predicted change in energy =        -0.0000029726
  Scaling factor             =         0.0000000000
  Step size                  =         0.0018917623
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               10.015

  Convergence check :
  Max. step size             =         0.0018917623
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0007426200
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000127855
  Conv. limit for gradients  =         0.0001000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000044706
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     24
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278624864722778


 --------  Informations at step =    24 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2786248647
  Real energy change         =        -0.0000051776
  Predicted change in energy =        -0.0000036668
  Scaling factor             =         0.0000000000
  Step size                  =         0.0029551164
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =                9.998

  Convergence check :
  Max. step size             =         0.0029551164
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0011389314
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000144405
  Conv. limit for gradients  =         0.0001000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000051569
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     25
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278628229854700


 --------  Informations at step =    25 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2786282299
  Real energy change         =        -0.0000033651
  Predicted change in energy =        -0.0000024806
  Scaling factor             =         0.0000000000
  Step size                  =         0.0035056337
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               10.023

  Convergence check :
  Max. step size             =         0.0035056337
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0010400474
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000216342
  Conv. limit for gradients  =         0.0001000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000058995
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     26
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278630062035088


 --------  Informations at step =    26 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2786300620
  Real energy change         =        -0.0000018322
  Predicted change in energy =        -0.0000012574
  Scaling factor             =         0.0000000000
  Step size                  =         0.0023204489
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               10.007

  Convergence check :
  Max. step size             =         0.0023204489
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0006219914
  Conv. limit for RMS step   =         0.0003000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000229895
  Conv. limit for gradients  =         0.0001000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000060640
  Conv. limit for RMS grad.  =         0.0000300000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:     27
 --------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):             -2.278632187752809


 --------  Informations at step =    27 ------------
  Optimization Method        =                 BFGS
  Total Energy               =        -2.2786321878
  Real energy change         =        -0.0000021257
  Predicted change in energy =        -0.0000013304
  Scaling factor             =         0.0000000000
  Step size                  =         0.0021304126
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =               10.105

  Convergence check :
  Max. step size             =         0.0021304126
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO