### H2O drifting away during NEB

Posted:

**Wed Jan 15, 2020 2:35 am**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

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