[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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