Unusual behavior of CI-NEB calculation

Tobias Kraemer 161brun... at gmail.com
Fri Oct 9 12:41:05 CEST 2015


Hi all,



I am observing some strange behavior during a NEB calculation. Basically, 
the job has been running for a long time, but didn't seem to get close to 
converging. Checking the output it turns out that following step 20 (so 
right at the beginning)
there weren't any convergence checks any more. Hence, this is the last 
convergence check I get:


 *******************************************************************************
 BAND TYPE                     =                                         
 CI-NEB
 BAND TYPE OPTIMIZATION        =                                           
   SD
 STEP NUMBER                   =                                           
   20
 NUMBER OF NEB REPLICA         =                                           
   16
 DISTANCES REP =        0.904376        0.970665        1.003149       
 0.989286
                        0.919178        0.879384        0.898267       
 0.929957
                        0.917761        0.958179        0.913835       
 0.867431
                        0.835008        0.833033        0.824020
 ENERGIES [au] =    -4477.534580    -4477.534142    -4477.532777   
 -4477.530610
                    -4477.527827    -4477.524573    -4477.520887   
 -4477.517698
                    -4477.523689    -4477.538783    -4477.543540   
 -4477.546473
                    -4477.548883    -4477.550356    -4477.551290   
 -4477.540294
 BAND TOTAL ENERGY [au]        =                           
-71640.56568602792686
 *******************************************************************************
 *******************************************************************************
 RMS DISPLACEMENT =   0.00015     [ 0.00010]                               
( NO)
 MAX DISPLACEMENT =   0.00872     [ 0.00020]                               
( NO)
 RMS FORCE        =   0.00014     [ 0.00030]                               
(YES)
 MAX FORCE        =   0.00652     [ 0.00080]                               
( NO)
 *******************************************************************************

 NEB| Computing Energies and Forces
 NEB| REPLICA Nr.    1- Energy and Forces
 NEB|                                     Total Energy:         
 -4477.534579955
 NEB|    ATOM                            X                Y                Z
 NEB|      Rh                      0.000001025     -0.000015044     
 0.000003010
 NEB|      P                      -0.000001915      0.000000815     
-0.000002622
 NEB|      C                      -0.000000579      0.000005799     
 0.000000635
 NEB|      C                      -0.000003518     -0.000003207     
-0.000002095


What follows are Energies and Forces for the rest of the file. I can't find 
any problems with SCF convergence in the BAND files, the energy profile 
looks perfectly sensible, the trajectory of the last 16 images also makes 
total sense to me. I find it hard to believe that this is a program bug, 
since the very same input has successfully worked for a good number of 
transition states in the meantime, on the very same system. However, it 
strikes me that there appear no convergence reports after 20 steps. I also 
noted that there isn't necessarily such a 
convergence check after forces have been calculated for the 16 images I 
have defined, so how does this work exactly? And why did I still get 
sensible results for the other Transition States, while in the present 
example the calculation seems to run into nowhere.

Thanks for your comments, your help is much appreciated. 


Tobias








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