element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 09:38:28 -11.208437 2.237930 BFGS: 1 09:38:28 -11.168977 2.837766 BFGS: 2 09:38:28 -11.279505 0.169182 BFGS: 3 09:38:28 -11.280548 0.169233 BFGS: 4 09:38:28 -11.299868 0.335324 BFGS: 5 09:38:28 -11.318129 0.534923 BFGS: 6 09:38:28 -11.336317 0.661049 BFGS: 7 09:38:28 -11.354425 0.738487 BFGS: 8 09:38:28 -11.372216 0.779523 BFGS: 9 09:38:28 -11.389339 0.790530 BFGS: 10 09:38:28 -11.405355 0.774705 BFGS: 11 09:38:28 -11.419747 0.732831 BFGS: 12 09:38:28 -11.431916 0.663124 BFGS: 13 09:38:28 -11.441166 0.559672 BFGS: 14 09:38:28 -11.446692 0.405292 BFGS: 15 09:38:28 -11.448148 0.252570 BFGS: 16 09:38:28 -11.448868 0.154713 BFGS: 17 09:38:28 -11.449635 0.071671 BFGS: 18 09:38:28 -11.449718 0.074416 BFGS: 19 09:38:29 -11.450075 0.073949 BFGS: 20 09:38:29 -11.450667 0.069299 BFGS: 21 09:38:29 -11.451980 0.063752 BFGS: 22 09:38:29 -11.453646 0.065826 BFGS: 23 09:38:29 -11.454693 0.022798 BFGS: 24 09:38:29 -11.454915 0.019331 BFGS: 25 09:38:29 -11.454960 0.017072 BFGS: 26 09:38:29 -11.454973 0.017374 BFGS: 27 09:38:29 -11.455000 0.017442 BFGS: 28 09:38:29 -11.455072 0.026305 BFGS: 29 09:38:29 -11.455238 0.045787 BFGS: 30 09:38:29 -11.455575 0.062606 BFGS: 31 09:38:29 -11.456002 0.051421 BFGS: 32 09:38:29 -11.456189 0.021612 BFGS: 33 09:38:29 -11.456230 0.008650 BFGS: 34 09:38:29 -11.456239 0.008088 BFGS: 35 09:38:29 -11.456244 0.007686 BFGS: 36 09:38:29 -11.456264 0.013100 BFGS: 37 09:38:29 -11.456304 0.022273 BFGS: 38 09:38:29 -11.456390 0.032500 BFGS: 39 09:38:29 -11.456502 0.034107 BFGS: 40 09:38:29 -11.456577 0.020594 BFGS: 41 09:38:29 -11.456601 0.004427 BFGS: 42 09:38:29 -11.456604 0.000598 BFGS: 43 09:38:29 -11.456604 0.000645 BFGS: 44 09:38:29 -11.456604 0.000663 BFGS: 45 09:38:29 -11.456604 0.000722 BFGS: 46 09:38:29 -11.456604 0.000824 BFGS: 47 09:38:29 -11.456605 0.001028 BFGS: 48 09:38:29 -11.456607 0.001587 BFGS: 49 09:38:29 -11.456609 0.002197 BFGS: 50 09:38:29 -11.456611 0.001470 BFGS: 51 09:38:29 -11.456612 0.000157 BFGS: 52 09:38:29 -11.456612 0.000173 BFGS: 53 09:38:29 -11.456612 0.000024 BFGS: 54 09:38:29 -11.456612 0.000001 BFGS: 55 09:38:29 -11.456612 0.000000 BFGS: 56 09:38:29 -11.456612 0.000000 Minimization converged after 56 steps. Maximum force component: 9.642845233603317e-10 eV/Angstrom Maximum stress component: 8.911511939164933e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[1.16775783e-01 1.24520608e-33 1.75163674e-01] [8.83224217e-01 6.97315404e-33 8.24836326e-01] [6.16775783e-01 5.00000000e-01 1.75163674e-01] [3.83224217e-01 5.00000000e-01 8.24836326e-01]] cellpar = Cell([[5.3565508205614, 6.3307402472704755e-18, -0.11760468890703896], [3.580496542793749e-18, 3.093351339374233, -2.4020749394100255e-17], [-3.4918885182030857, -2.6895784134408216e-17, 3.683243471153396]]) forces = [[ 2.59436004e-11 -6.06059704e-27 9.64284523e-10] [-2.59436004e-11 6.06059734e-27 -9.64284523e-10] [ 2.59436004e-11 -6.06059706e-27 9.64284523e-10] [-2.59436004e-11 6.06059734e-27 -9.64284523e-10]] stress = [ 8.91151194e-11 3.69417419e-11 6.69262593e-11 -3.38097752e-30 2.10453291e-11 -8.64472844e-29] energy per atom = -2.7570713351563914 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 09:38:31 -10.909882 1.799962 BFGS: 1 09:38:31 -10.887885 2.428102 BFGS: 2 09:38:31 -10.966402 0.393952 BFGS: 3 09:38:31 -10.972140 0.387485 BFGS: 4 09:38:31 -11.015659 0.338960 BFGS: 5 09:38:31 -11.052716 0.296967 BFGS: 6 09:38:31 -11.083980 0.261311 BFGS: 7 09:38:31 -11.110044 0.225349 BFGS: 8 09:38:31 -11.131471 0.191287 BFGS: 9 09:38:31 -11.148781 0.160545 BFGS: 10 09:38:31 -11.162442 0.134596 BFGS: 11 09:38:31 -11.172879 0.111216 BFGS: 12 09:38:31 -11.180477 0.090177 BFGS: 13 09:38:32 -11.185585 0.071273 BFGS: 14 09:38:32 -11.188525 0.054317 BFGS: 15 09:38:32 -11.189602 0.048433 BFGS: 16 09:38:32 -11.189689 0.050241 BFGS: 17 09:38:32 -11.189866 0.052427 BFGS: 18 09:38:32 -11.190282 0.054811 BFGS: 19 09:38:32 -11.191254 0.056076 BFGS: 20 09:38:32 -11.192896 0.075007 BFGS: 21 09:38:32 -11.195041 0.085959 BFGS: 22 09:38:32 -11.196651 0.083000 BFGS: 23 09:38:32 -11.197790 0.073546 BFGS: 24 09:38:32 -11.198486 0.070218 BFGS: 25 09:38:32 -11.199023 0.074253 BFGS: 26 09:38:32 -11.200710 0.097499 BFGS: 27 09:38:32 -11.203663 0.115526 BFGS: 28 09:38:32 -11.207050 0.109794 BFGS: 29 09:38:32 -11.210618 0.094865 BFGS: 30 09:38:32 -11.214266 0.100857 BFGS: 31 09:38:32 -11.217961 0.148481 BFGS: 32 09:38:32 -11.221643 0.224657 BFGS: 33 09:38:33 -11.225264 0.317116 BFGS: 34 09:38:33 -11.228806 0.419224 BFGS: 35 09:38:33 -11.232316 0.525781 BFGS: 36 09:38:33 -11.235940 0.631684 BFGS: 37 09:38:33 -11.239934 0.732157 BFGS: 38 09:38:33 -11.244633 0.823520 BFGS: 39 09:38:33 -11.250395 0.903478 BFGS: 40 09:38:33 -11.257579 0.970500 BFGS: 41 09:38:33 -11.266582 1.022885 BFGS: 42 09:38:33 -11.277943 1.057880 BFGS: 43 09:38:33 -11.292528 1.070500 BFGS: 44 09:38:33 -11.311353 1.051367 BFGS: 45 09:38:33 -11.334441 0.986104 BFGS: 46 09:38:33 -11.356727 0.868067 BFGS: 47 09:38:33 -11.375499 0.705173 BFGS: 48 09:38:33 -11.391241 0.534865 BFGS: 49 09:38:33 -11.401139 0.285691 BFGS: 50 09:38:33 -11.405623 0.348557 BFGS: 51 09:38:33 -11.409991 0.108742 BFGS: 52 09:38:33 -11.411411 0.044175 BFGS: 53 09:38:33 -11.411476 0.044852 BFGS: 54 09:38:33 -11.411547 0.045742 BFGS: 55 09:38:33 -11.411719 0.048138 BFGS: 56 09:38:33 -11.412125 0.057946 BFGS: 57 09:38:33 -11.413031 0.104329 BFGS: 58 09:38:33 -11.414588 0.240638 BFGS: 59 09:38:33 -11.418194 0.235241 BFGS: 60 09:38:33 -11.423448 0.049280 BFGS: 61 09:38:33 -11.426264 0.259301 BFGS: 62 09:38:33 -11.429774 0.230007 BFGS: 63 09:38:33 -11.430830 0.208742 BFGS: 64 09:38:33 -11.432551 0.081843 BFGS: 65 09:38:33 -11.432932 0.043458 BFGS: 66 09:38:33 -11.433250 0.031716 BFGS: 67 09:38:33 -11.433270 0.015948 BFGS: 68 09:38:34 -11.433299 0.010447 BFGS: 69 09:38:34 -11.433359 0.009722 BFGS: 70 09:38:34 -11.433483 0.011489 BFGS: 71 09:38:34 -11.433672 0.017480 BFGS: 72 09:38:34 -11.433848 0.014624 BFGS: 73 09:38:34 -11.433932 0.004370 BFGS: 74 09:38:34 -11.433939 0.008754 BFGS: 75 09:38:34 -11.433939 0.004719 BFGS: 76 09:38:34 -11.433941 0.001528 BFGS: 77 09:38:34 -11.433941 0.001547 BFGS: 78 09:38:34 -11.433941 0.000998 BFGS: 79 09:38:34 -11.433941 0.000833 BFGS: 80 09:38:34 -11.433941 0.000778 BFGS: 81 09:38:34 -11.433941 0.001559 BFGS: 82 09:38:34 -11.433941 0.003158 BFGS: 83 09:38:34 -11.433942 0.005563 BFGS: 84 09:38:34 -11.433944 0.009176 BFGS: 85 09:38:34 -11.433952 0.012614 BFGS: 86 09:38:34 -11.433955 0.027076 BFGS: 87 09:38:34 -11.433981 0.020209 BFGS: 88 09:38:34 -11.434010 0.014040 BFGS: 89 09:38:34 -11.433480 0.158174 BFGS: 90 09:38:35 -11.434020 0.017421 BFGS: 91 09:38:35 -11.434008 0.043131 BFGS: 92 09:38:35 -11.434050 0.003173 BFGS: 93 09:38:35 -11.434054 0.003883 BFGS: 94 09:38:35 -11.434057 0.006154 BFGS: 95 09:38:35 -11.434061 0.004118 BFGS: 96 09:38:35 -11.434067 0.000519 BFGS: 97 09:38:35 -11.434068 0.000638 BFGS: 98 09:38:35 -11.434068 0.000461 BFGS: 99 09:38:35 -11.434068 0.000418 BFGS: 100 09:38:35 -11.434069 0.000496 BFGS: 101 09:38:35 -11.434070 0.001143 BFGS: 102 09:38:35 -11.434072 0.002958 BFGS: 103 09:38:35 -11.434078 0.005987 BFGS: 104 09:38:35 -11.434090 0.008016 BFGS: 105 09:38:35 -11.434027 0.059655 BFGS: 106 09:38:35 -11.434111 0.001665 BFGS: 107 09:38:35 -11.434138 0.009587 BFGS: 108 09:38:35 -11.434149 0.030782 BFGS: 109 09:38:35 -11.433866 0.109022 BFGS: 110 09:38:35 -11.434199 0.020628 BFGS: 111 09:38:36 -11.434204 0.004888 BFGS: 112 09:38:36 -11.434206 0.005575 BFGS: 113 09:38:36 -11.434225 0.008008 BFGS: 114 09:38:36 -11.434255 0.011838 BFGS: 115 09:38:36 -11.434322 0.029320 BFGS: 116 09:38:36 -11.434375 0.056191 BFGS: 117 09:38:36 -11.434450 0.069446 BFGS: 118 09:38:36 -11.434594 0.052122 BFGS: 119 09:38:36 -11.434734 0.034649 BFGS: 120 09:38:36 -11.434789 0.011890 BFGS: 121 09:38:36 -11.434822 0.003651 BFGS: 122 09:38:36 -11.434824 0.007385 BFGS: 123 09:38:36 -11.434827 0.008518 BFGS: 124 09:38:36 -11.434832 0.010953 BFGS: 125 09:38:36 -11.434841 0.012339 BFGS: 126 09:38:36 -11.434849 0.007827 BFGS: 127 09:38:36 -11.434854 0.001572 BFGS: 128 09:38:36 -11.434855 0.002284 BFGS: 129 09:38:37 -11.434855 0.001003 BFGS: 130 09:38:37 -11.434855 0.000023 BFGS: 131 09:38:37 -11.434855 0.000038 BFGS: 132 09:38:37 -11.434855 0.000004 BFGS: 133 09:38:37 -11.434855 0.000000 BFGS: 134 09:38:37 -11.434855 0.000000 Minimization converged after 134 steps. Maximum force component: 5.457276657044692e-09 eV/Angstrom Maximum stress component: 2.7589121307146697e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[3.44049086e-10 0.00000000e+00 8.45276612e-01] [1.00000000e+00 0.00000000e+00 1.54723388e-01] [5.00000000e-01 5.00000000e-01 8.45276612e-01] [5.00000000e-01 5.00000000e-01 1.54723388e-01]] cellpar = Cell([[3.9877711610600253, 4.559738443905677e-18, 0.16234898759095165], [-1.1243593179591038e-18, 5.0568278540385565, 7.76448785246582e-17], [-2.9021823821887605, 3.6780292965088976e-17, 2.87023126090794]]) forces = [[ 5.45727666e-09 -6.63485944e-26 -5.18753770e-09] [-5.45727666e-09 6.63485944e-26 5.18753770e-09] [ 5.45727666e-09 -6.63485944e-26 -5.18753770e-09] [-5.45727666e-09 6.63485944e-26 5.18753770e-09]] stress = [-2.64394331e-10 -1.12228136e-10 -2.75891213e-10 5.21971542e-29 1.13246034e-10 -3.09912649e-29] energy per atom = -2.751632124437131 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_hR2_166_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_hR2_166_c. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.