element(s): ['Fe', 'H', 'O'] AFLOW prototype label: A5BC8_hP28_186_2bc_a_ab2c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9616', '1.5436125', '0.39629979', '0.0028095405', '0.83428695', '0.46379024', '0.25947709', '0.16719579', '0.13008057', '0.16357241', '0.73536163', '0.51748457', '0.50557575'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'H', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.33333333 0.66666667 0.33428695] [0.33333333 0.66666667 0.96379024] [0.83280421 0.16719579 0.13008057] [0. 0. 0.39629979] [0. 0. 0.00280954] [0.33333333 0.66666667 0.75947709] [0.83642759 0.16357241 0.73536163] [0.48251543 0.51748457 0.50557575]] spacegroup = 186 cell = [[5.9616, 0, 0], [-2.9808, 5.1628970472013, 0], [0, 0, 9.2024]] ========================================= Step Time Energy fmax BFGS: 0 13:59:47 -133.451613 1.7746 BFGS: 1 13:59:47 -133.750517 1.8138 BFGS: 2 13:59:47 -134.048859 1.5456 BFGS: 3 13:59:47 -134.283083 1.5557 BFGS: 4 13:59:47 -134.474284 1.2734 BFGS: 5 13:59:48 -134.631076 0.8489 BFGS: 6 13:59:48 -134.746691 0.6657 BFGS: 7 13:59:49 -134.843177 0.4429 BFGS: 8 13:59:49 -134.888078 0.4244 BFGS: 9 13:59:50 -134.919298 0.3028 BFGS: 10 13:59:50 -134.941638 0.3043 BFGS: 11 13:59:50 -134.959951 0.2830 BFGS: 12 13:59:50 -134.980415 0.2693 BFGS: 13 13:59:51 -134.989680 0.2638 BFGS: 14 13:59:51 -135.005543 0.2523 BFGS: 15 13:59:51 -135.025481 0.3321 BFGS: 16 13:59:51 -135.045890 0.3844 BFGS: 17 13:59:52 -135.066914 0.3671 BFGS: 18 13:59:52 -135.087615 0.3129 BFGS: 19 13:59:52 -135.107481 0.3029 BFGS: 20 13:59:53 -135.126588 0.3121 BFGS: 21 13:59:53 -135.144277 0.3258 BFGS: 22 13:59:53 -135.162446 0.3350 BFGS: 23 13:59:54 -135.180502 0.3457 BFGS: 24 13:59:54 -135.198625 0.3552 BFGS: 25 13:59:54 -135.216938 0.3618 BFGS: 26 13:59:55 -135.235329 0.3652 BFGS: 27 13:59:55 -135.253677 0.3651 BFGS: 28 13:59:56 -135.271897 0.3615 BFGS: 29 13:59:56 -135.289864 0.3545 BFGS: 30 13:59:56 -135.307526 0.3439 BFGS: 31 13:59:57 -135.324609 0.3306 BFGS: 32 13:59:57 -135.340944 0.3147 BFGS: 33 13:59:57 -135.356442 0.2962 BFGS: 34 13:59:58 -135.370962 0.2757 BFGS: 35 13:59:58 -135.384419 0.2531 BFGS: 36 13:59:58 -135.396644 0.2280 BFGS: 37 13:59:59 -135.407704 0.2002 BFGS: 38 13:59:59 -135.415902 0.1549 BFGS: 39 13:59:59 -135.424447 0.1186 BFGS: 40 14:00:00 -135.430377 0.1032 BFGS: 41 14:00:00 -135.435130 0.0861 BFGS: 42 14:00:00 -135.438232 0.0929 BFGS: 43 14:00:00 -135.426538 0.3604 BFGS: 44 14:00:01 -135.441916 0.1001 BFGS: 45 14:00:01 -135.442854 0.1123 BFGS: 46 14:00:02 -135.433319 0.2018 BFGS: 47 14:00:02 -135.445774 0.1093 BFGS: 48 14:00:02 -135.446532 0.1063 BFGS: 49 14:00:03 -135.448382 0.1835 BFGS: 50 14:00:03 -135.449314 0.1647 BFGS: 51 14:00:04 -135.451791 0.1016 BFGS: 52 14:00:04 -135.453354 0.1021 BFGS: 53 14:00:04 -135.456186 0.1005 BFGS: 54 14:00:05 -135.459097 0.1060 BFGS: 55 14:00:05 -135.462641 0.1099 BFGS: 56 14:00:05 -135.465821 0.1085 BFGS: 57 14:00:06 -135.469155 0.1017 BFGS: 58 14:00:06 -135.473035 0.1046 BFGS: 59 14:00:07 -135.477011 0.1131 BFGS: 60 14:00:07 -135.481070 0.1120 BFGS: 61 14:00:08 -135.485089 0.1048 BFGS: 62 14:00:08 -135.488926 0.0938 BFGS: 63 14:00:08 -135.492452 0.0803 BFGS: 64 14:00:08 -135.495564 0.0798 BFGS: 65 14:00:09 -135.498197 0.0794 BFGS: 66 14:00:09 -135.500327 0.0772 BFGS: 67 14:00:10 -135.501978 0.0731 BFGS: 68 14:00:10 -135.503229 0.0669 BFGS: 69 14:00:10 -135.504238 0.0617 BFGS: 70 14:00:11 -135.505250 0.0625 BFGS: 71 14:00:11 -135.508188 0.0655 BFGS: 72 14:00:11 -135.617491 0.6616 BFGS: 73 14:00:11 -134.949649 4.0822 BFGS: 74 14:00:12 -135.623917 0.8833 BFGS: 75 14:00:12 -135.605904 1.1951 BFGS: 76 14:00:12 -135.634998 0.3440 BFGS: 77 14:00:13 -135.638172 0.3901 BFGS: 78 14:00:13 -135.641309 0.1700 BFGS: 79 14:00:13 -135.645405 0.1186 BFGS: 80 14:00:14 -135.647575 0.1196 BFGS: 81 14:00:14 -135.648291 0.1105 BFGS: 82 14:00:14 -135.648524 0.1054 BFGS: 83 14:00:14 -135.648980 0.0973 BFGS: 84 14:00:15 -135.649237 0.0952 BFGS: 85 14:00:15 -135.649430 0.0967 BFGS: 86 14:00:16 -135.649511 0.0999 BFGS: 87 14:00:16 -135.649579 0.1070 BFGS: 88 14:00:16 -135.649621 0.1114 BFGS: 89 14:00:16 -135.649660 0.1138 BFGS: 90 14:00:17 -135.649691 0.1108 BFGS: 91 14:00:17 -135.649724 0.1043 BFGS: 92 14:00:17 -135.649755 0.0980 BFGS: 93 14:00:18 -135.649781 0.0934 BFGS: 94 14:00:18 -135.649796 0.0913 BFGS: 95 14:00:18 -135.649805 0.0908 BFGS: 96 14:00:18 -135.649809 0.0914 BFGS: 97 14:00:19 -135.649810 0.0932 BFGS: 98 14:00:19 -135.649809 0.0960 BFGS: 99 14:00:20 -135.649807 0.0985 BFGS: 100 14:00:20 -135.649809 0.0993 BFGS: 101 14:00:20 -135.649812 0.0993 BFGS: 102 14:00:21 -135.649816 0.0994 BFGS: 103 14:00:21 -135.649818 0.0994 BFGS: 104 14:00:21 -135.649821 0.0996 BFGS: 105 14:00:22 -135.649822 0.0996 BFGS: 106 14:00:22 -135.649826 0.0999 BFGS: 107 14:00:23 -135.649833 0.1002 BFGS: 108 14:00:23 -135.649845 0.1008 BFGS: 109 14:00:24 -135.649868 0.1017 BFGS: 110 14:00:24 -135.649915 0.1030 BFGS: 111 14:00:24 -135.650012 0.1046 BFGS: 112 14:00:24 -135.650215 0.1062 BFGS: 113 14:00:25 -135.650630 0.1076 BFGS: 114 14:00:25 -135.651829 0.1033 BFGS: 115 14:00:25 -135.653274 0.0837 BFGS: 116 14:00:26 -135.654863 0.0439 BFGS: 117 14:00:26 -135.655516 0.0125 BFGS: 118 14:00:26 -135.655598 0.0059 BFGS: 119 14:00:27 -135.655591 0.0040 BFGS: 120 14:00:27 -135.655591 0.0015 BFGS: 121 14:00:28 -135.655591 0.0003 BFGS: 122 14:00:28 -135.655592 0.0000 BFGS: 123 14:00:28 -135.655591 0.0000 BFGS: 124 14:00:29 -135.655591 0.0000 BFGS: 125 14:00:29 -135.655591 0.0000 BFGS: 126 14:00:30 -135.655591 0.0000 BFGS: 127 14:00:30 -135.655591 0.0000 Minimization converged after 127 steps. Maximum force component: 2.050501963055372e-09 eV/Angstrom Maximum stress component: 3.789177461437352e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.33333330e-01 6.66666670e-01 3.74395927e-01] [6.66666663e-01 3.33333337e-01 8.74395927e-01] [3.33333330e-01 6.66666670e-01 9.13297082e-01] [6.66666663e-01 3.33333337e-01 4.13297082e-01] [8.26953535e-01 1.73046465e-01 1.21800959e-01] [8.26953535e-01 6.53907080e-01 1.21800959e-01] [3.46092920e-01 1.73046465e-01 1.21800959e-01] [1.73046458e-01 8.26953542e-01 6.21800959e-01] [1.73046458e-01 3.46092927e-01 6.21800959e-01] [6.53907073e-01 8.26953542e-01 6.21800959e-01] [9.99999997e-01 3.33333350e-09 4.18037607e-01] [9.99999997e-01 3.33333350e-09 9.18037607e-01] [9.99999997e-01 3.33333350e-09 1.74443021e-02] [9.99999997e-01 3.33333350e-09 5.17444302e-01] [3.33333330e-01 6.66666670e-01 7.36288998e-01] [6.66666663e-01 3.33333337e-01 2.36288998e-01] [8.38127413e-01 1.61872587e-01 7.37522763e-01] [8.38127413e-01 6.76254836e-01 7.37522763e-01] [3.23745164e-01 1.61872587e-01 7.37522763e-01] [1.61872580e-01 8.38127420e-01 2.37522763e-01] [1.61872580e-01 3.23745170e-01 2.37522763e-01] [6.76254830e-01 8.38127420e-01 2.37522763e-01] [4.63571995e-01 5.36428005e-01 5.10760799e-01] [4.63571995e-01 9.27144001e-01 5.10760799e-01] [7.28559994e-02 5.36428005e-01 5.10760799e-01] [5.36427998e-01 4.63572002e-01 1.07607991e-02] [5.36427998e-01 7.28560061e-02 1.07607991e-02] [9.27143994e-01 4.63572002e-01 1.07607991e-02]] cellpar = Cell([[6.328570735691951, -3.03431033002056e-17, -6.8258478124305995e-37], [-3.1642853678459755, 5.480703026756002, 3.6643607506824815e-38], [-1.9885841344155127e-35, -3.264119521801136e-36, 9.95228341516367]]) forces = [[-2.08015085e-31 -3.60292696e-31 4.94057576e-10] [-2.08015085e-31 -3.60292696e-31 4.94057576e-10] [ 4.16030170e-31 -3.60292696e-31 -6.74292190e-10] [-4.68033941e-31 9.00731740e-32 -6.74292190e-10] [ 5.43141797e-10 -3.13583063e-10 -1.01445540e-09] [-8.36829514e-27 6.27166126e-10 -1.01445540e-09] [-5.43141797e-10 -3.13583063e-10 -1.01445540e-09] [-5.43141797e-10 3.13583063e-10 -1.01445540e-09] [ 8.36829514e-27 -6.27166126e-10 -1.01445540e-09] [ 5.43141797e-10 3.13583063e-10 -1.01445540e-09] [ 2.60018856e-32 -4.50365870e-32 -1.01473469e-09] [ 5.20037712e-32 3.32560247e-46 -1.01473469e-09] [ 1.59911597e-30 -9.68286620e-31 1.65794293e-09] [-8.32060340e-31 7.20585392e-31 1.65794293e-09] [-3.12022627e-31 1.80146348e-31 1.93337138e-09] [ 4.43657173e-31 -4.08144070e-31 1.93337138e-09] [-1.77578679e-09 1.02525098e-09 1.14684497e-10] [ 2.57040426e-25 -2.05050196e-09 1.14684497e-10] [ 1.77578679e-09 1.02525098e-09 1.14684497e-10] [ 1.77578679e-09 -1.02525098e-09 1.14684497e-10] [-5.02452730e-26 2.05050196e-09 1.14684497e-10] [-1.77578679e-09 -1.02525098e-09 1.14684497e-10] [-1.09218923e-09 6.30575746e-10 1.00988182e-10] [ 1.02641323e-26 -1.26115149e-09 1.00988182e-10] [ 1.09218923e-09 6.30575746e-10 1.00988182e-10] [ 1.09218923e-09 -6.30575746e-10 1.00988182e-10] [ 7.15307274e-26 1.26115149e-09 1.00988182e-10] [-1.09218923e-09 -6.30575746e-10 1.00988182e-10]] stress = [ 2.82480129e-13 2.82480129e-13 -3.78917746e-11 6.02601470e-34 1.04373636e-33 -1.20055071e-29] energy per atom = -4.782761081488518 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0