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 13:25:08 -90.556976 4.2676 BFGS: 1 13:25:08 -92.139745 2.8792 BFGS: 2 13:25:08 -92.810449 1.9672 BFGS: 3 13:25:08 -93.132219 3.5001 BFGS: 4 13:25:08 -93.494068 3.5767 BFGS: 5 13:25:08 -93.759688 3.8856 BFGS: 6 13:25:08 -94.069655 1.3514 BFGS: 7 13:25:08 -94.274719 2.4267 BFGS: 8 13:25:08 -94.456656 1.1315 BFGS: 9 13:25:08 -94.615722 1.7150 BFGS: 10 13:25:08 -94.758311 1.5928 BFGS: 11 13:25:08 -94.889419 1.6117 BFGS: 12 13:25:08 -95.024099 1.5882 BFGS: 13 13:25:08 -95.156470 1.5766 BFGS: 14 13:25:08 -95.289084 1.5745 BFGS: 15 13:25:08 -95.394983 1.4087 BFGS: 16 13:25:08 -95.462846 0.7029 BFGS: 17 13:25:08 -95.481339 0.5639 BFGS: 18 13:25:08 -95.512407 0.5480 BFGS: 19 13:25:08 -95.532044 0.7552 BFGS: 20 13:25:08 -95.563425 0.8277 BFGS: 21 13:25:08 -95.586862 0.7648 BFGS: 22 13:25:08 -95.611084 0.6540 BFGS: 23 13:25:09 -95.636031 0.5057 BFGS: 24 13:25:09 -95.659662 0.4441 BFGS: 25 13:25:09 -95.682030 0.4645 BFGS: 26 13:25:09 -95.703825 0.4642 BFGS: 27 13:25:09 -95.722282 0.4573 BFGS: 28 13:25:09 -95.740635 0.4494 BFGS: 29 13:25:09 -95.758822 0.4337 BFGS: 30 13:25:09 -95.773978 0.4174 BFGS: 31 13:25:09 -95.783876 0.4021 BFGS: 32 13:25:09 -95.797932 0.3780 BFGS: 33 13:25:09 -95.811904 0.3543 BFGS: 34 13:25:09 -95.825874 0.3447 BFGS: 35 13:25:09 -95.839543 0.3335 BFGS: 36 13:25:09 -95.852896 0.3190 BFGS: 37 13:25:09 -95.865865 0.3013 BFGS: 38 13:25:09 -95.878435 0.2806 BFGS: 39 13:25:09 -95.890544 0.2566 BFGS: 40 13:25:09 -95.901836 0.2289 BFGS: 41 13:25:10 -95.911405 0.2234 BFGS: 42 13:25:10 -95.922116 0.2339 BFGS: 43 13:25:10 -95.931466 0.2353 BFGS: 44 13:25:10 -95.938265 0.2161 BFGS: 45 13:25:10 -95.944059 0.3179 BFGS: 46 13:25:10 -95.957718 0.1612 BFGS: 47 13:25:10 -95.961443 0.1787 BFGS: 48 13:25:10 -95.963713 0.1166 BFGS: 49 13:25:11 -95.973577 0.2193 BFGS: 50 13:25:11 -95.972737 0.1975 BFGS: 51 13:25:11 -95.980228 0.1971 BFGS: 52 13:25:11 -95.983086 0.1945 BFGS: 53 13:25:11 -95.986182 0.1470 BFGS: 54 13:25:11 -95.987590 0.0685 BFGS: 55 13:25:12 -95.987933 0.0623 BFGS: 56 13:25:12 -95.988941 0.1322 BFGS: 57 13:25:12 -95.989908 0.2339 BFGS: 58 13:25:12 -95.992211 0.3873 BFGS: 59 13:25:12 -95.996307 0.5232 BFGS: 60 13:25:12 -96.001521 0.5562 BFGS: 61 13:25:13 -96.006872 0.4987 BFGS: 62 13:25:13 -96.013851 0.3781 BFGS: 63 13:25:13 -96.022584 0.1993 BFGS: 64 13:25:13 -96.024431 0.1256 BFGS: 65 13:25:13 -96.025314 0.1213 BFGS: 66 13:25:13 -96.019013 0.1397 BFGS: 67 13:25:13 -96.019877 0.1541 BFGS: 68 13:25:13 -96.024360 0.1594 BFGS: 69 13:25:14 -96.028817 0.1683 BFGS: 70 13:25:14 -96.033101 0.1702 BFGS: 71 13:25:14 -96.034761 0.1666 BFGS: 72 13:25:14 -96.038166 0.1506 BFGS: 73 13:25:14 -96.041571 0.1425 BFGS: 74 13:25:14 -96.044723 0.1291 BFGS: 75 13:25:14 -96.047629 0.1149 BFGS: 76 13:25:15 -96.050195 0.0998 BFGS: 77 13:25:15 -96.052411 0.0842 BFGS: 78 13:25:15 -96.054217 0.0682 BFGS: 79 13:25:15 -96.055591 0.0539 BFGS: 80 13:25:15 -96.056479 0.0392 BFGS: 81 13:25:15 -96.056842 0.0333 BFGS: 82 13:25:15 -96.056895 0.0311 BFGS: 83 13:25:15 -96.057088 0.0423 BFGS: 84 13:25:15 -96.057179 0.0377 BFGS: 85 13:25:16 -96.057396 0.0394 BFGS: 86 13:25:16 -96.057792 0.0517 BFGS: 87 13:25:16 -96.058668 0.1034 BFGS: 88 13:25:16 -96.059924 0.1224 BFGS: 89 13:25:16 -96.061086 0.1558 BFGS: 90 13:25:16 -96.061663 0.0573 BFGS: 91 13:25:16 -96.061759 0.0511 BFGS: 92 13:25:17 -96.061782 0.0146 BFGS: 93 13:25:17 -96.061785 0.0020 BFGS: 94 13:25:17 -96.061786 0.0025 BFGS: 95 13:25:17 -96.061786 0.0007 BFGS: 96 13:25:17 -96.061787 0.0002 BFGS: 97 13:25:17 -96.061787 0.0002 BFGS: 98 13:25:17 -96.061787 0.0001 BFGS: 99 13:25:17 -96.061787 0.0000 BFGS: 100 13:25:18 -96.061787 0.0000 BFGS: 101 13:25:18 -96.061787 0.0000 BFGS: 102 13:25:18 -96.061787 0.0000 BFGS: 103 13:25:18 -96.061787 0.0000 BFGS: 104 13:25:18 -96.061787 0.0000 Minimization converged after 104 steps. Maximum force component: 1.9246665935515372e-09 eV/Angstrom Maximum stress component: 8.018644551891335e-11 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 7.54472531e-33] [5.00000000e-01 5.00000000e-01 2.83153517e-17] [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 0.00000000e+00 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([[11.184534591773195, -1.670785736230676e-17, 0.4230124563293292], [-4.210349367472656e-18, 3.2469961737794106, 9.015724718805978e-18], [0.2223445116481278, 1.3884428705434527e-17, 4.90956258170173]]) forces = [[-1.30458697e-10 6.22123171e-28 1.42356319e-10] [ 1.30458697e-10 -6.22123171e-28 -1.42356319e-10] [-1.30458697e-10 6.22123171e-28 1.42356319e-10] [ 1.30458697e-10 -6.22123171e-28 -1.42356319e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.13072392e-09 -1.13984984e-27 2.32124342e-10] [-1.13072392e-09 1.13984984e-27 -2.32124342e-10] [ 1.13072392e-09 -1.13984984e-27 2.32124342e-10] [-1.13072392e-09 1.13984984e-27 -2.32124342e-10] [-4.03771040e-10 -4.93533785e-27 -1.92466659e-09] [ 4.03771040e-10 4.93533785e-27 1.92466659e-09] [-4.03771040e-10 -4.93533785e-27 -1.92466659e-09] [ 4.03771040e-10 4.93533785e-27 1.92466659e-09] [-1.82103267e-09 4.21033031e-27 4.44805013e-10] [ 1.82103267e-09 -4.21033031e-27 -4.44805013e-10] [-1.82103267e-09 4.21033031e-27 4.44805013e-10] [ 1.82103267e-09 -4.21033031e-27 -4.44805013e-10]] stress = [-8.01864455e-11 -7.82080461e-11 -6.24223408e-11 -5.73854463e-29 -4.14731138e-11 -9.76924415e-29] energy per atom = -5.277276160265497 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0