[CP2K-user] Trying to understand the output from neb(band) module
W. Lai
wei.... at gmail.com
Fri Nov 13 23:15:01 UTC 2020
Hi Fabian,
Thanks for the clarification. What you pointed out makes sense. However,
I wonder if that was the best way to control convergence. Let's say your
x, y, z forces are 0.1 -0.1 0.001. The net force will be 0.001. If the
max force is set to be 0.002 in the convergence control, this looks fine
but we probably shouldn't say the force is converged.
Wei
On Friday, November 13, 2020 at 2:25:51 AM UTC-5 fa... at gmail.com wrote:
> 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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