# [CP2K-user] Trying to understand the output from neb(band) module

W. Lai wei.... at gmail.com
Fri Nov 13 03:27:44 UTC 2020

```
I was playing with the neb tutorial at
https://www.cp2k.org/exercises:2016_uzh_cmest:path_optimization_neb  and
was using all input files from this site.

After the second band step, the separate band output gave the following
convergence check:

*******************************************************************************

RMS DISPLACEMENT =   0.01661     [ 0.00010]
( NO)

MAX DISPLACEMENT =   0.04582     [ 0.00020]
( NO)

RMS FORCE        =   0.00459     [ 0.00500]
(YES)

MAX FORCE        =   0.02442     [ 0.00100]
( NO)

*******************************************************************************

*The screen output has the following energies and force values.  What is
odd that the max force of all these images is not 0.02442.  Actually there
is no force that is close to be +-0.0244.  I am wondering what is this “MAX
FORCE”. Thanks.*

NEB| Computing Energies and Forces

NEB| REPLICA Nr.    1- Energy and Forces

NEB|                                     Total Energy:
-14.955972284

NEB|    ATOM                            X                Y                Z

NEB|      C                      -0.000158132     -0.000000000
-0.000010247

NEB|      C                       0.000158132      0.000000000
0.000010247

NEB|      H                      -0.000009893     -0.000000000
0.000090633

NEB|      H                      -0.000044050     -0.000068824
-0.000011886

NEB|      H                      -0.000044050      0.000068824
-0.000011886

NEB|      H                       0.000009893      0.000000000
-0.000090633

NEB|      H                       0.000044050      0.000068824
0.000011886

NEB|      H                       0.000044050     -0.000068824
0.000011886

NEB| REPLICA Nr.    2- Energy and Forces

NEB|                                     Total Energy:
-14.953424807

NEB|    ATOM                            X                Y                Z

NEB|      C                       0.015511582     -0.000123867
-0.000363499

NEB|      C                      -0.015514484      0.000198863
0.000377792

NEB|      H                       0.000857207      0.000192596
0.003925016

NEB|      H                       0.000684401     -0.003902176
-0.002099542

NEB|      H                       0.000794070      0.003497209
-0.002176137

NEB|      H                      -0.000859132      0.000183216
-0.003909916

NEB|      H                      -0.000734015      0.003669315
0.002258834

NEB|      H                      -0.000739709     -0.003761630
0.001987922

NEB| REPLICA Nr.    3- Energy and Forces

NEB|                                     Total Energy:
-14.952203598

NEB|    ATOM                            X                Y                Z

NEB|      C                       0.010538684     -0.000238117
-0.000516915

NEB|      C                      -0.010542876      0.000214692
0.000522403

NEB|      H                       0.000413313     -0.000291891
0.003136219

NEB|      H                       0.000191793     -0.002982635
-0.002211249

NEB|      H                       0.000330883      0.003013668
-0.001368350

NEB|      H                      -0.000425288     -0.000291342
-0.003075548

NEB|      H                      -0.000246337      0.003274227
0.001455731

NEB|      H                      -0.000260278     -0.002823871
0.002056329

NEB| REPLICA Nr.    4- Energy and Forces

NEB|                                     Total Energy:
-14.951836807

NEB|    ATOM                            X                Y                Z

NEB|      C                      -0.000166119     -0.000233856
-0.000487654

NEB|      C                       0.000160984      0.000258427
0.000483064

NEB|      H                       0.000029046      0.000183156
0.000057179

NEB|      H                      -0.000172411     -0.000483736
-0.000359493

NEB|      H                      -0.000023827      0.000096042
-0.000156766

NEB|      H                      -0.000040779      0.000199584
0.000032287

NEB|      H                       0.000106393      0.000381211
0.000225999

NEB|      H                       0.000106826     -0.000345313
0.000203051

NEB| REPLICA Nr.    5- Energy and Forces

NEB|                                     Total Energy:
-14.951407301

NEB|    ATOM                            X                Y                Z

NEB|      C                       0.015874406     -0.000326490
-0.000555730

NEB|      C                      -0.015842202      0.000299497
0.000559685

NEB|      H                       0.000535731     -0.002915118
0.002845326

NEB|      H                       0.000312063     -0.001213868
-0.004546885

NEB|      H                       0.000505489      0.003928930
0.001110436

NEB|      H                      -0.000585448     -0.002832671
-0.002713428

NEB|      H                      -0.000406024      0.004307148
-0.001105774

NEB|      H                      -0.000394296     -0.001114621
0.004405311

NEB| REPLICA Nr.    6- Energy and Forces

NEB|                                     Total Energy:
-14.952232632

NEB|    ATOM                            X                Y                Z

NEB|      C                       0.024362977     -0.000274819
-0.000383546

NEB|      C                      -0.024281416      0.000284322
0.000400750

NEB|      H                       0.001292285     -0.004167767
0.002626455

NEB|      H                       0.001137983     -0.000313475
-0.005288164

NEB|      H                       0.001311947      0.004206108
0.002313869

NEB|      H                      -0.001362979     -0.004056262
-0.002510384

NEB|      H                      -0.001240025      0.004537593
-0.002369052

NEB|      H                      -0.001219620     -0.000261211
0.005209053

NEB| REPLICA Nr.    7- Energy and Forces

NEB|                                     Total Energy:
-14.954539124

NEB|    ATOM                            X                Y                Z

NEB|      C                       0.016039728     -0.000166622
-0.000179795

NEB|      C                      -0.015936746      0.000181883
0.000203661

NEB|      H                       0.000838326     -0.004015114
0.002084504

NEB|      H                       0.000753054      0.000204003
-0.004717897

NEB|      H                       0.000870997      0.003741728
0.002384503

NEB|      H                      -0.000902028     -0.003947288
-0.002036799

NEB|      H                      -0.000843340      0.003959916
-0.002460137

NEB|      H                      -0.000819474      0.000224363
0.004721034

NEB| REPLICA Nr.    8- Energy and Forces

NEB|                                     Total Energy:
-14.955953570

NEB|    ATOM                            X                Y                Z

NEB|      C                      -0.000000797      0.000124456
0.000066034

NEB|      C                       0.000011951     -0.000146750
-0.000118626

NEB|      H                       0.000029286      0.000146761
0.000101230

NEB|      H                      -0.000005088     -0.000168487
-0.000042189

NEB|      H                       0.000005136      0.000121871
-0.000047943

NEB|      H                      -0.000007405     -0.000110873
-0.000237047

NEB|      H                      -0.000035252      0.000164078
0.000019902

NEB|      H                      -0.000000769     -0.000171696
0.000257590
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