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 16:43:46 -133.451613 1.774649 BFGS: 1 16:43:47 -133.750517 1.813842 BFGS: 2 16:43:47 -134.048859 1.545564 BFGS: 3 16:43:48 -134.283083 1.555654 BFGS: 4 16:43:48 -134.474284 1.273406 BFGS: 5 16:43:49 -134.631076 0.848887 BFGS: 6 16:43:49 -134.746691 0.665661 BFGS: 7 16:43:50 -134.843177 0.442912 BFGS: 8 16:43:50 -134.888078 0.424389 BFGS: 9 16:43:50 -134.919298 0.302820 BFGS: 10 16:43:51 -134.941638 0.304299 BFGS: 11 16:43:51 -134.959951 0.283047 BFGS: 12 16:43:51 -134.980415 0.269343 BFGS: 13 16:43:51 -134.989680 0.263759 BFGS: 14 16:43:52 -135.005543 0.252324 BFGS: 15 16:43:52 -135.025481 0.332110 BFGS: 16 16:43:52 -135.045890 0.384362 BFGS: 17 16:43:53 -135.066914 0.367072 BFGS: 18 16:43:53 -135.087615 0.312917 BFGS: 19 16:43:53 -135.107481 0.302879 BFGS: 20 16:43:54 -135.126588 0.312144 BFGS: 21 16:43:54 -135.144277 0.325848 BFGS: 22 16:43:54 -135.162446 0.335010 BFGS: 23 16:43:54 -135.180502 0.345732 BFGS: 24 16:43:55 -135.198625 0.355172 BFGS: 25 16:43:55 -135.216938 0.361773 BFGS: 26 16:43:55 -135.235329 0.365173 BFGS: 27 16:43:56 -135.253677 0.365077 BFGS: 28 16:43:56 -135.271897 0.361470 BFGS: 29 16:43:56 -135.289864 0.354469 BFGS: 30 16:43:57 -135.307526 0.343855 BFGS: 31 16:43:57 -135.324609 0.330621 BFGS: 32 16:43:57 -135.340944 0.314694 BFGS: 33 16:43:57 -135.356442 0.296202 BFGS: 34 16:43:58 -135.370962 0.275667 BFGS: 35 16:43:58 -135.384419 0.253075 BFGS: 36 16:43:59 -135.396644 0.227985 BFGS: 37 16:43:59 -135.407704 0.200222 BFGS: 38 16:43:59 -135.415902 0.154915 BFGS: 39 16:44:00 -135.424447 0.118623 BFGS: 40 16:44:00 -135.430377 0.103155 BFGS: 41 16:44:01 -135.435130 0.086108 BFGS: 42 16:44:01 -135.438232 0.092897 BFGS: 43 16:44:01 -135.426538 0.360364 BFGS: 44 16:44:02 -135.441916 0.100091 BFGS: 45 16:44:02 -135.442854 0.112335 BFGS: 46 16:44:02 -135.433319 0.201842 BFGS: 47 16:44:03 -135.445774 0.109302 BFGS: 48 16:44:03 -135.446532 0.106287 BFGS: 49 16:44:04 -135.448382 0.183530 BFGS: 50 16:44:04 -135.449314 0.164668 BFGS: 51 16:44:05 -135.451791 0.101564 BFGS: 52 16:44:05 -135.453354 0.102121 BFGS: 53 16:44:06 -135.456186 0.100476 BFGS: 54 16:44:07 -135.459097 0.106001 BFGS: 55 16:44:07 -135.462641 0.109885 BFGS: 56 16:44:08 -135.465822 0.108476 BFGS: 57 16:44:08 -135.469155 0.101733 BFGS: 58 16:44:09 -135.473035 0.104609 BFGS: 59 16:44:09 -135.477011 0.113090 BFGS: 60 16:44:10 -135.481070 0.111958 BFGS: 61 16:44:10 -135.485089 0.104848 BFGS: 62 16:44:11 -135.488926 0.093829 BFGS: 63 16:44:11 -135.492452 0.080299 BFGS: 64 16:44:11 -135.495564 0.079830 BFGS: 65 16:44:12 -135.498197 0.079387 BFGS: 66 16:44:12 -135.500327 0.077210 BFGS: 67 16:44:12 -135.501978 0.073140 BFGS: 68 16:44:12 -135.503229 0.066877 BFGS: 69 16:44:13 -135.504238 0.061692 BFGS: 70 16:44:13 -135.505250 0.062520 BFGS: 71 16:44:14 -135.508187 0.065489 BFGS: 72 16:44:14 -135.617495 0.661771 BFGS: 73 16:44:15 -134.949540 4.082245 BFGS: 74 16:44:16 -135.623913 0.883588 BFGS: 75 16:44:16 -135.605878 1.195321 BFGS: 76 16:44:16 -135.634995 0.344349 BFGS: 77 16:44:17 -135.638167 0.390718 BFGS: 78 16:44:17 -135.641306 0.169830 BFGS: 79 16:44:18 -135.645403 0.118678 BFGS: 80 16:44:18 -135.647573 0.119598 BFGS: 81 16:44:19 -135.648291 0.110475 BFGS: 82 16:44:19 -135.648524 0.105376 BFGS: 83 16:44:19 -135.648979 0.097299 BFGS: 84 16:44:20 -135.649237 0.095226 BFGS: 85 16:44:20 -135.649431 0.096684 BFGS: 86 16:44:21 -135.649512 0.099898 BFGS: 87 16:44:21 -135.649580 0.106925 BFGS: 88 16:44:22 -135.649621 0.111350 BFGS: 89 16:44:22 -135.649661 0.113757 BFGS: 90 16:44:23 -135.649692 0.110807 BFGS: 91 16:44:23 -135.649725 0.104328 BFGS: 92 16:44:24 -135.649756 0.098036 BFGS: 93 16:44:24 -135.649781 0.093426 BFGS: 94 16:44:25 -135.649797 0.091312 BFGS: 95 16:44:25 -135.649805 0.090828 BFGS: 96 16:44:25 -135.649809 0.091401 BFGS: 97 16:44:26 -135.649811 0.093129 BFGS: 98 16:44:26 -135.649810 0.095933 BFGS: 99 16:44:27 -135.649808 0.098409 BFGS: 100 16:44:27 -135.649810 0.099223 BFGS: 101 16:44:27 -135.649813 0.099256 BFGS: 102 16:44:28 -135.649817 0.099316 BFGS: 103 16:44:28 -135.649819 0.099372 BFGS: 104 16:44:29 -135.649821 0.099534 BFGS: 105 16:44:29 -135.649822 0.099589 BFGS: 106 16:44:30 -135.649827 0.099867 BFGS: 107 16:44:30 -135.649833 0.100201 BFGS: 108 16:44:31 -135.649846 0.100799 BFGS: 109 16:44:31 -135.649868 0.101670 BFGS: 110 16:44:31 -135.649914 0.102953 BFGS: 111 16:44:32 -135.650008 0.104603 BFGS: 112 16:44:32 -135.650206 0.106174 BFGS: 113 16:44:32 -135.650609 0.107696 BFGS: 114 16:44:33 -135.651779 0.103905 BFGS: 115 16:44:33 -135.653212 0.084982 BFGS: 116 16:44:33 -135.654802 0.046386 BFGS: 117 16:44:33 -135.655504 0.012974 BFGS: 118 16:44:34 -135.655598 0.006071 BFGS: 119 16:44:34 -135.655591 0.004295 BFGS: 120 16:44:34 -135.655591 0.001566 BFGS: 121 16:44:34 -135.655591 0.000338 BFGS: 122 16:44:34 -135.655592 0.000019 BFGS: 123 16:44:35 -135.655591 0.000008 BFGS: 124 16:44:35 -135.655591 0.000002 BFGS: 125 16:44:35 -135.655591 0.000000 BFGS: 126 16:44:35 -135.655591 0.000000 BFGS: 127 16:44:36 -135.655591 0.000000 Minimization converged after 127 steps. Maximum force component: 2.100649553052817e-09 eV/Angstrom Maximum stress component: 5.843055521720502e-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 1.21800958e-01] [8.26953535e-01 6.53907080e-01 1.21800958e-01] [3.46092920e-01 1.73046465e-01 1.21800958e-01] [1.73046458e-01 8.26953542e-01 6.21800958e-01] [1.73046458e-01 3.46092927e-01 6.21800958e-01] [6.53907073e-01 8.26953542e-01 6.21800958e-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 1.74443015e-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 7.37522762e-01] [8.38127413e-01 6.76254836e-01 7.37522762e-01] [3.23745164e-01 1.61872587e-01 7.37522762e-01] [1.61872580e-01 8.38127420e-01 2.37522762e-01] [1.61872580e-01 3.23745170e-01 2.37522762e-01] [6.76254830e-01 8.38127420e-01 2.37522762e-01] [4.63571995e-01 5.36428005e-01 5.10760798e-01] [4.63571995e-01 9.27144001e-01 5.10760798e-01] [7.28559994e-02 5.36428005e-01 5.10760798e-01] [5.36427998e-01 4.63572002e-01 1.07607984e-02] [5.36427998e-01 7.28560061e-02 1.07607984e-02] [9.27143994e-01 4.63572002e-01 1.07607984e-02]] cellpar = Cell([[6.3285707357421, 5.008412122838405e-19, -2.6028657430373803e-37], [-3.16428536787105, 5.4807030267994366, 1.8430265203230392e-36], [-1.0359389323353125e-35, 4.525530345598194e-37, 9.952283415164986]]) forces = [[ 7.28052797e-31 -1.80146348e-31 -1.67628809e-10] [-1.36509900e-31 2.36442082e-31 -1.67628809e-10] [-1.56011314e-31 -9.00731740e-32 -3.23948775e-10] [-5.72041484e-31 2.70219522e-31 -3.23948775e-10] [ 7.71519236e-10 -4.45436838e-10 -7.76185886e-10] [ 7.41506189e-26 8.90873677e-10 -7.76185886e-10] [-7.71519236e-10 -4.45436838e-10 -7.76185886e-10] [-7.71519236e-10 4.45436838e-10 -7.76185886e-10] [ 7.64424080e-27 -8.90873677e-10 -7.76185886e-10] [ 7.71519236e-10 4.45436838e-10 -7.76185886e-10] [-1.30009428e-32 2.25182935e-32 -1.15682786e-09] [ 1.20382542e-45 -1.40739334e-32 -1.15682786e-09] [ 4.16030170e-31 -3.60292696e-31 1.37337289e-09] [-2.27516499e-31 3.37774402e-32 1.37337289e-09] [-1.57778299e-45 6.89259241e-47 1.51577888e-09] [-1.57778299e-45 6.89259241e-47 1.51577888e-09] [-1.81921588e-09 1.05032478e-09 8.40311657e-12] [ 1.33418640e-25 -2.10064955e-09 8.40311657e-12] [ 1.81921588e-09 1.05032478e-09 8.40311657e-12] [ 1.81921588e-09 -1.05032478e-09 8.40311657e-12] [ 3.01710796e-26 2.10064955e-09 8.40311657e-12] [-1.81921588e-09 -1.05032478e-09 8.40311657e-12] [-1.18692500e-09 6.85271468e-10 3.54199698e-10] [ 1.71431466e-25 -1.37054294e-09 3.54199698e-10] [ 1.18692500e-09 6.85271468e-10 3.54199698e-10] [ 1.18692500e-09 -6.85271468e-10 3.54199698e-10] [-1.71431466e-25 1.37054294e-09 3.54199698e-10] [-1.18692500e-09 -6.85271468e-10 3.54199698e-10]] stress = [-1.05609772e-11 -1.05609772e-11 -5.84305552e-11 -6.02601470e-33 -2.08747272e-33 -2.09045048e-27] energy per atom = -4.782761081486346 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0