element(s): ['H', 'O', 'V'] AFLOW prototype label: A2B5C2_mC18_12_i_a2i_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.8417', '0.25786838', '0.4218651', '89.3605', '0.354029', '0.44459932', '0.31253762', '0.13965074', '0.63361217', '0.35482797', '0.14552221', '0.10596065'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O', 'O', 'O', 'V'] representative atom coordinates = [[0.645971 0. 0.55540068] [0. 0. 0. ] [0.68746238 0. 0.86034926] [0.36638783 0. 0.64517203] [0.85447779 0. 0.89403935]] spacegroup = 12 cell = [[11.8417, 0, 0], [0, 3.0536, 0], [0.055756635080904, 0, 4.9952888362581]] ========================================= Step Time Energy fmax BFGS: 0 16:38:44 -90.556976 4.267602 BFGS: 1 16:38:44 -92.139745 2.879191 BFGS: 2 16:38:44 -92.810449 1.967155 BFGS: 3 16:38:44 -93.132219 3.500075 BFGS: 4 16:38:45 -93.494068 3.576671 BFGS: 5 16:38:45 -93.759688 3.885600 BFGS: 6 16:38:45 -94.069655 1.351388 BFGS: 7 16:38:46 -94.274719 2.426737 BFGS: 8 16:38:46 -94.456656 1.131502 BFGS: 9 16:38:47 -94.615722 1.714991 BFGS: 10 16:38:47 -94.758311 1.592777 BFGS: 11 16:38:47 -94.889419 1.611744 BFGS: 12 16:38:48 -95.024099 1.588229 BFGS: 13 16:38:48 -95.156470 1.576582 BFGS: 14 16:38:49 -95.289084 1.574534 BFGS: 15 16:38:49 -95.394983 1.408656 BFGS: 16 16:38:50 -95.462846 0.702949 BFGS: 17 16:38:50 -95.481339 0.563909 BFGS: 18 16:38:50 -95.512407 0.547981 BFGS: 19 16:38:51 -95.532044 0.755217 BFGS: 20 16:38:51 -95.563425 0.827744 BFGS: 21 16:38:52 -95.586862 0.764774 BFGS: 22 16:38:52 -95.611084 0.654032 BFGS: 23 16:38:53 -95.636031 0.505677 BFGS: 24 16:38:54 -95.659662 0.444055 BFGS: 25 16:38:54 -95.682030 0.464495 BFGS: 26 16:38:54 -95.703825 0.464222 BFGS: 27 16:38:55 -95.722282 0.457264 BFGS: 28 16:38:55 -95.740635 0.449436 BFGS: 29 16:38:56 -95.758822 0.433722 BFGS: 30 16:38:56 -95.773978 0.417407 BFGS: 31 16:38:57 -95.783876 0.402076 BFGS: 32 16:38:57 -95.797932 0.378037 BFGS: 33 16:38:58 -95.811904 0.354321 BFGS: 34 16:38:58 -95.825874 0.344713 BFGS: 35 16:38:59 -95.839543 0.333511 BFGS: 36 16:39:00 -95.852896 0.318992 BFGS: 37 16:39:00 -95.865865 0.301343 BFGS: 38 16:39:00 -95.878435 0.280613 BFGS: 39 16:39:01 -95.890544 0.256607 BFGS: 40 16:39:01 -95.901836 0.228917 BFGS: 41 16:39:01 -95.911405 0.223386 BFGS: 42 16:39:02 -95.922116 0.233862 BFGS: 43 16:39:02 -95.931466 0.235285 BFGS: 44 16:39:02 -95.938265 0.216115 BFGS: 45 16:39:02 -95.944059 0.317915 BFGS: 46 16:39:02 -95.957718 0.161157 BFGS: 47 16:39:02 -95.961443 0.178732 BFGS: 48 16:39:03 -95.963713 0.116595 BFGS: 49 16:39:03 -95.973577 0.219313 BFGS: 50 16:39:03 -95.972737 0.197464 BFGS: 51 16:39:03 -95.980228 0.197131 BFGS: 52 16:39:04 -95.983086 0.194465 BFGS: 53 16:39:04 -95.986182 0.147005 BFGS: 54 16:39:04 -95.987590 0.068544 BFGS: 55 16:39:05 -95.987933 0.062335 BFGS: 56 16:39:05 -95.988941 0.132165 BFGS: 57 16:39:06 -95.989908 0.233901 BFGS: 58 16:39:06 -95.992211 0.387265 BFGS: 59 16:39:06 -95.996307 0.523247 BFGS: 60 16:39:07 -96.001521 0.556222 BFGS: 61 16:39:07 -96.006872 0.498716 BFGS: 62 16:39:07 -96.013851 0.378058 BFGS: 63 16:39:08 -96.022584 0.199252 BFGS: 64 16:39:08 -96.024431 0.125601 BFGS: 65 16:39:08 -96.025314 0.121253 BFGS: 66 16:39:09 -96.019013 0.139734 BFGS: 67 16:39:09 -96.019877 0.154068 BFGS: 68 16:39:09 -96.024360 0.159435 BFGS: 69 16:39:10 -96.028817 0.168298 BFGS: 70 16:39:10 -96.033101 0.170183 BFGS: 71 16:39:11 -96.034761 0.166573 BFGS: 72 16:39:11 -96.038166 0.150565 BFGS: 73 16:39:12 -96.041571 0.142482 BFGS: 74 16:39:12 -96.044723 0.129067 BFGS: 75 16:39:13 -96.047629 0.114897 BFGS: 76 16:39:13 -96.050195 0.099844 BFGS: 77 16:39:13 -96.052411 0.084163 BFGS: 78 16:39:14 -96.054217 0.068222 BFGS: 79 16:39:14 -96.055591 0.053897 BFGS: 80 16:39:14 -96.056479 0.039159 BFGS: 81 16:39:15 -96.056842 0.033289 BFGS: 82 16:39:15 -96.056895 0.031057 BFGS: 83 16:39:16 -96.057088 0.042347 BFGS: 84 16:39:16 -96.057179 0.037690 BFGS: 85 16:39:16 -96.057396 0.039362 BFGS: 86 16:39:17 -96.057792 0.051704 BFGS: 87 16:39:17 -96.058668 0.103417 BFGS: 88 16:39:18 -96.059924 0.122355 BFGS: 89 16:39:18 -96.061086 0.155841 BFGS: 90 16:39:18 -96.061663 0.057299 BFGS: 91 16:39:19 -96.061759 0.051072 BFGS: 92 16:39:19 -96.061782 0.014579 BFGS: 93 16:39:20 -96.061785 0.001979 BFGS: 94 16:39:20 -96.061786 0.002478 BFGS: 95 16:39:21 -96.061786 0.000677 BFGS: 96 16:39:22 -96.061787 0.000232 BFGS: 97 16:39:22 -96.061787 0.000208 BFGS: 98 16:39:23 -96.061787 0.000078 BFGS: 99 16:39:23 -96.061787 0.000007 BFGS: 100 16:39:24 -96.061787 0.000004 BFGS: 101 16:39:24 -96.061787 0.000001 BFGS: 102 16:39:25 -96.061787 0.000000 BFGS: 103 16:39:25 -96.061787 0.000000 BFGS: 104 16:39:25 -96.061787 0.000000 Minimization converged after 104 steps. Maximum force component: 2.4186919149018922e-09 eV/Angstrom Maximum stress component: 1.0542550341625252e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] basis = [[6.04263812e-01 0.00000000e+00 6.35741764e-01] [3.95736188e-01 0.00000000e+00 3.64258236e-01] [1.04263812e-01 5.00000000e-01 6.35741764e-01] [8.95736188e-01 5.00000000e-01 3.64258236e-01] [2.10949594e-16 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [6.87228873e-01 0.00000000e+00 9.92052796e-01] [3.12771127e-01 0.00000000e+00 7.94720404e-03] [1.87228873e-01 5.00000000e-01 9.92052796e-01] [8.12771127e-01 5.00000000e-01 7.94720404e-03] [3.80052139e-01 4.74513634e-34 5.61809140e-01] [6.19947861e-01 0.00000000e+00 4.38190860e-01] [8.80052139e-01 5.00000000e-01 5.61809140e-01] [1.19947861e-01 5.00000000e-01 4.38190860e-01] [8.65530285e-01 0.00000000e+00 8.36866511e-01] [1.34469715e-01 0.00000000e+00 1.63133489e-01] [3.65530285e-01 5.00000000e-01 8.36866511e-01] [6.34469715e-01 5.00000000e-01 1.63133489e-01]] cellpar = Cell([[11.184534591770634, 2.4444486910724194e-17, 0.42301245631783096], [6.230498886136313e-18, 3.246996173778886, -1.1490474470830395e-17], [0.22234451164435567, -1.858266617446595e-17, 4.909562581696781]]) forces = [[-1.34528745e-10 -9.54423492e-28 1.64653438e-10] [ 1.34528745e-10 9.54423492e-28 -1.64653438e-10] [-1.34528745e-10 -9.54423492e-28 1.64653438e-10] [ 1.34528745e-10 9.54423492e-28 -1.64653438e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.13697664e-09 1.83901089e-27 2.09021201e-10] [-1.13697664e-09 -1.83901089e-27 -2.09021201e-10] [ 1.13697664e-09 1.83901089e-27 2.09021201e-10] [-1.13697664e-09 -1.83901089e-27 -2.09021201e-10] [-4.06667423e-10 6.60995101e-27 -1.94276309e-09] [ 4.06667423e-10 -6.60995101e-27 1.94276309e-09] [-4.06667423e-10 6.60995101e-27 -1.94276309e-09] [ 4.06667423e-10 -6.60995101e-27 1.94276309e-09] [-2.41869191e-09 -5.87981864e-27 6.10984362e-11] [ 2.41869191e-09 5.87981864e-27 -6.10984362e-11] [-2.41869191e-09 -5.87981864e-27 6.10984362e-11] [ 2.41869191e-09 5.87981864e-27 -6.10984362e-11]] stress = [-1.05425503e-10 -8.36598344e-11 -7.28445423e-11 1.08690011e-28 -5.34111232e-11 1.93079669e-28] energy per atom = -5.2772761602294525 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0