[CP2K-user] Trying to understand the output from neb(band) module
W. Lai
wei.... at gmail.com
Sat Nov 14 20:53:41 UTC 2020
Hi Fabian,
When you said net force earlier I thought you meant sum. Norm makes
sense. Thanks for your help.
Thanks, Wei
On Saturday, November 14, 2020 at 2:52:46 AM UTC-5 fa... at gmail.com wrote:
> 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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