H2O drifting away during NEB

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Soon Ho Kwon
Posts: 6
Joined: Tue Apr 21, 2015 4:28 am

H2O drifting away during NEB

Post by Soon Ho Kwon »

Hello, prof. Graeme

I'm struggling with proton transfer from neutral water to Cu(111). (Volmer reaction)
I have 3 H2O in the system and the final state would be 2H2O(l)+OH*+H*.
During the NEB, H2O drift away from the surface making high forces as follows.

Step max_force barrier image delta_barrier
0 3.05694 eV/A 1.66845 eV 03 1.67
1 2.55418 eV/A 1.57188 eV 03 -0.0966
2 2.22045 eV/A 1.57375 eV 03 0.00187
3 1.55696 eV/A 1.53141 eV 03 -0.0423
4 6.27581 eV/A 1.49808 eV 03 -0.0333
5 1.83588 eV/A 1.50562 eV 03 0.00754
6 2.50277 eV/A 1.50235 eV 03 -0.00327
7 2.49879 eV/A 1.45564 eV 03 -0.0467
8 4.09923 eV/A 1.42517 eV 03 -0.0305
9 3.45421 eV/A 1.40589 eV 03 -0.0193
10 2.17794 eV/A 1.39411 eV 03 -0.0118
11 0.98926 eV/A 1.36637 eV 03 -0.0277
12 1.30494 eV/A 1.35983 eV 03 -0.00655
13 0.96488 eV/A 1.35131 eV 03 -0.00851
14 0.78059 eV/A 1.34058 eV 03 -0.0107
15 3.02258 eV/A 1.37906 eV 03 0.0385
16 1.15891 eV/A 1.34412 eV 03 -0.0349
17 0.84033 eV/A 1.33545 eV 03 -0.00868
18 0.75162 eV/A 1.31875 eV 03 -0.0167
19 0.74229 eV/A 1.3175 eV 03 -0.00125
20 0.7003 eV/A 1.30286 eV 03 -0.0146
21 0.8811 eV/A 1.29382 eV 03 -0.00904
22 0.81971 eV/A 1.28425 eV 03 -0.00957
23 1.01024 eV/A 1.26323 eV 03 -0.021
24 1.84678 eV/A 1.25703 eV 03 -0.0062
25 1.21607 eV/A 1.25321 eV 03 -0.00381
26 0.93729 eV/A 1.22658 eV 03 -0.0266
27 0.885 eV/A 1.18146 eV 03 -0.0451
28 0.84607 eV/A 1.17657 eV 03 -0.00489
29 0.99158 eV/A 1.17014 eV 03 -0.00643
30 0.9178 eV/A 1.16502 eV 03 -0.00512
31 0.75951 eV/A 1.1532 eV 03 -0.0118
32 1.15428 eV/A 1.14522 eV 03 -0.00798
33 1.03127 eV/A 1.14526 eV 03 3.83e-05
34 0.92635 eV/A 1.13295 eV 03 -0.0123
35 0.85759 eV/A 1.12702 eV 03 -0.00593
36 0.70499 eV/A 1.11811 eV 03 -0.00891
37 0.70231 eV/A 1.11296 eV 03 -0.00516
38 0.64163 eV/A 1.10212 eV 03 -0.0108
39 0.74924 eV/A 1.09918 eV 03 -0.00293
40 0.44481 eV/A 1.08917 eV 03 -0.01
41 0.57803 eV/A 1.08614 eV 03 -0.00303
42 0.39372 eV/A 1.07898 eV 03 -0.00717
43 0.49728 eV/A 1.0749 eV 03 -0.00408
44 0.4172 eV/A 1.06939 eV 03 -0.0055
45 0.52307 eV/A 1.06724 eV 03 -0.00215
46 0.52626 eV/A 1.06256 eV 03 -0.00468
47 0.60925 eV/A 1.05816 eV 03 -0.0044
48 0.61046 eV/A 1.0532 eV 03 -0.00496
49 0.61396 eV/A 1.0511 eV 03 -0.00211
50 0.54554 eV/A 1.04708 eV 03 -0.00401
51 0.55641 eV/A 1.04688 eV 03 -0.000207
52 0.43906 eV/A 1.04191 eV 03 -0.00496
53 0.44366 eV/A 1.03933 eV 03 -0.00258
54 0.40398 eV/A 1.03688 eV 03 -0.00245
55 0.58089 eV/A 1.03762 eV 03 0.000738
56 0.37569 eV/A 1.03341 eV 03 -0.00421
57 0.3964 eV/A 1.0307 eV 03 -0.00271
58 0.36282 eV/A 1.02942 eV 03 -0.00128
59 0.45649 eV/A 1.02735 eV 03 -0.00206
60 0.29281 eV/A 1.02591 eV 03 -0.00144
61 0.35017 eV/A 1.02343 eV 03 -0.00248
62 0.27517 eV/A 1.02118 eV 03 -0.00225
63 0.29774 eV/A 1.01955 eV 03 -0.00163
64 0.29806 eV/A 1.01636 eV 03 -0.00319
65 0.40621 eV/A 1.01347 eV 03 -0.00289
66 0.36251 eV/A 1.01016 eV 03 -0.00332
67 0.43622 eV/A 1.00464 eV 03 -0.00552
68 0.45509 eV/A 1.00119 eV 03 -0.00345
69 0.63143 eV/A 0.99717 eV 03 -0.00402
70 0.5466 eV/A 0.99434 eV 03 -0.00283
71 0.63207 eV/A 0.98774 eV 03 -0.0066
72 1.34444 eV/A 0.97984 eV 03 -0.0079
73 0.69862 eV/A 0.98446 eV 03 0.00462
74 0.68705 eV/A 0.98131 eV 03 -0.00315
75 0.66958 eV/A 0.97749 eV 03 -0.00382
76 0.55903 eV/A 0.9765 eV 03 -0.000994
77 0.90746 eV/A 0.97769 eV 03 0.00119
78 0.43758 eV/A 0.96874 eV 03 -0.00895
79 0.43727 eV/A 0.96628 eV 03 -0.00246
80 0.3384 eV/A 0.96567 eV 03 -0.000612
81 1.63943 eV/A 0.96833 eV 02 0.00266
82 1.45558 eV/A 1.0287 eV 02 0.0604
83 1.70772 eV/A 1.05007 eV 02 0.0214
84 1.73478 eV/A 1.0574 eV 02 0.00732
85 1.8025 eV/A 1.07822 eV 02 0.0208
86 1.93782 eV/A 1.11749 eV 02 0.0393
87 2.1825 eV/A 1.18997 eV 02 0.0725
88 2.02991 eV/A 1.14479 eV 02 -0.0452
89 1.72578 eV/A 1.14054 eV 02 -0.00425
90 0.95223 eV/A 1.13709 eV 02 -0.00344
91 1.03883 eV/A 1.16826 eV 02 0.0312
92 0.93624 eV/A 1.16958 eV 02 0.00132
93 0.7085 eV/A 1.17541 eV 02 0.00583
94 1.12863 eV/A 1.21601 eV 02 0.0406
95 0.88914 eV/A 1.20862 eV 02 -0.00739
96 1.31276 eV/A 1.19668 eV 02 -0.0119
97 2.27431 eV/A 1.2042 eV 02 0.00753
98 1.89144 eV/A 1.19571 eV 02 -0.0085
99 1.71654 eV/A 1.18288 eV 02 -0.0128
100 1.22759 eV/A 1.15605 eV 02 -0.0268
101 1.88538 eV/A 1.15776 eV 02 0.00171
102 3.57721 eV/A 1.41577 eV 02 0.258
103 2.62545 eV/A 1.21486 eV 02 -0.201
104 2.50091 eV/A 1.20896 eV 02 -0.0059
105 2.1522 eV/A 1.21538 eV 02 0.00642
106 2.20083 eV/A 1.42999 eV 03 0.215
107 4.53661 eV/A 2.49761 eV 03 1.07
108 3.17172 eV/A 1.76435 eV 03 -0.733
109 3.24476 eV/A 1.88985 eV 03 0.125
110 3.87588 eV/A 2.42489 eV 03 0.535
111 11.92817 eV/A 4.28011 eV 03 1.86
112 4.57053 eV/A 2.84807 eV 03 -1.43
113 4.22857 eV/A 3.04511 eV 03 0.197
114 4.63462 eV/A 3.71301 eV 03 0.668
115 4.85503 eV/A 4.04243 eV 03 0.329
116 4.70873 eV/A 3.80435 eV 03 -0.238

I set -4 negative charge of the system on purpose.
(I attached the input & output files.)

It will be so great if I can get any advice to adjust those calculations.
Thank you,

Sincerely,
Soonho
Attachments
neb.zip
(19.14 MiB) Downloaded 2 times

graeme
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Posts: 1896
Joined: Tue Apr 26, 2005 4:25 am
Location: University of Texas at Austin
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Re: H2O drifting away during NEB

Post by graeme »

Thanks for uplaoding the files. I see the problem and will adjust parameters to find a solution.

Soon Ho Kwon
Posts: 6
Joined: Tue Apr 21, 2015 4:28 am

Re: H2O drifting away during NEB

Post by Soon Ho Kwon »

Thank you so much for your prompt response.
I'm also trying to see if # of images (to reduce the distance below 1 A) or LBFGS optimizer can resolve this problem.

I hope you have a lovely day!

Sincerely,
Soonho

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