[CP2K-user] Trying to understand the output from neb(band) module
fa...@gmail.com
fabia... at gmail.com
Fri Nov 13 07:25:51 UTC 2020
Hi,
The the force on the first atom of replica Nr. 6 has the components
0.024362977 -0.000274819 -0.000383546, which results in a net force of
0.0244. This is precisely what is reported by cp2k.
Best,
Fabian
On Friday, 13 November 2020 at 04:27:44 UTC+1 we... at gmail.com wrote:
> 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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