[CP2K-user] Trying to understand the output from neb(band) module
fa...@gmail.com
fabia... at gmail.com
Sat Nov 14 07:52:45 UTC 2020
Dear Wei,
The force acting on an atom is a vector. The net force is equal to the
length of this vector which is computed as the norm, not a simple sum.
Best,
Fabian
On Saturday, 14 November 2020 at 00:15:01 UTC+1 we... at gmail.com wrote:
> 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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