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 16:21:04 -11.208437 2.2379 BFGS: 1 16:21:04 -11.168977 2.8378 BFGS: 2 16:21:04 -11.279505 0.1692 BFGS: 3 16:21:04 -11.280548 0.1692 BFGS: 4 16:21:04 -11.299868 0.3353 BFGS: 5 16:21:04 -11.318129 0.5349 BFGS: 6 16:21:04 -11.336317 0.6610 BFGS: 7 16:21:04 -11.354425 0.7385 BFGS: 8 16:21:04 -11.372216 0.7795 BFGS: 9 16:21:04 -11.389339 0.7905 BFGS: 10 16:21:04 -11.405355 0.7747 BFGS: 11 16:21:04 -11.419747 0.7328 BFGS: 12 16:21:04 -11.431916 0.6631 BFGS: 13 16:21:04 -11.441166 0.5597 BFGS: 14 16:21:05 -11.446692 0.4053 BFGS: 15 16:21:05 -11.448148 0.2526 BFGS: 16 16:21:05 -11.448868 0.1547 BFGS: 17 16:21:05 -11.449635 0.0717 BFGS: 18 16:21:05 -11.449718 0.0744 BFGS: 19 16:21:05 -11.450075 0.0739 BFGS: 20 16:21:05 -11.450667 0.0693 BFGS: 21 16:21:05 -11.451980 0.0638 BFGS: 22 16:21:05 -11.453646 0.0658 BFGS: 23 16:21:05 -11.454693 0.0228 BFGS: 24 16:21:05 -11.454915 0.0193 BFGS: 25 16:21:05 -11.454960 0.0171 BFGS: 26 16:21:05 -11.454973 0.0174 BFGS: 27 16:21:05 -11.455000 0.0174 BFGS: 28 16:21:05 -11.455072 0.0263 BFGS: 29 16:21:05 -11.455238 0.0458 BFGS: 30 16:21:05 -11.455575 0.0626 BFGS: 31 16:21:05 -11.456002 0.0514 BFGS: 32 16:21:05 -11.456189 0.0216 BFGS: 33 16:21:05 -11.456230 0.0086 BFGS: 34 16:21:05 -11.456239 0.0081 BFGS: 35 16:21:05 -11.456244 0.0077 BFGS: 36 16:21:05 -11.456264 0.0131 BFGS: 37 16:21:05 -11.456304 0.0223 BFGS: 38 16:21:05 -11.456390 0.0325 BFGS: 39 16:21:05 -11.456502 0.0341 BFGS: 40 16:21:05 -11.456577 0.0206 BFGS: 41 16:21:05 -11.456601 0.0044 BFGS: 42 16:21:05 -11.456604 0.0006 BFGS: 43 16:21:05 -11.456604 0.0006 BFGS: 44 16:21:05 -11.456604 0.0007 BFGS: 45 16:21:05 -11.456604 0.0007 BFGS: 46 16:21:05 -11.456604 0.0008 BFGS: 47 16:21:05 -11.456605 0.0010 BFGS: 48 16:21:05 -11.456607 0.0016 BFGS: 49 16:21:05 -11.456609 0.0022 BFGS: 50 16:21:05 -11.456611 0.0015 BFGS: 51 16:21:05 -11.456612 0.0002 BFGS: 52 16:21:05 -11.456612 0.0002 BFGS: 53 16:21:05 -11.456612 0.0000 BFGS: 54 16:21:05 -11.456612 0.0000 BFGS: 55 16:21:05 -11.456612 0.0000 BFGS: 56 16:21:05 -11.456612 0.0000 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 16:21:07 -10.909882 1.8000 BFGS: 1 16:21:07 -10.887885 2.4281 BFGS: 2 16:21:07 -10.966402 0.3940 BFGS: 3 16:21:07 -10.972140 0.3875 BFGS: 4 16:21:07 -11.015659 0.3390 BFGS: 5 16:21:07 -11.052716 0.2970 BFGS: 6 16:21:07 -11.083980 0.2613 BFGS: 7 16:21:07 -11.110044 0.2253 BFGS: 8 16:21:07 -11.131471 0.1913 BFGS: 9 16:21:07 -11.148781 0.1605 BFGS: 10 16:21:07 -11.162442 0.1346 BFGS: 11 16:21:07 -11.172879 0.1112 BFGS: 12 16:21:07 -11.180477 0.0902 BFGS: 13 16:21:07 -11.185585 0.0713 BFGS: 14 16:21:07 -11.188525 0.0543 BFGS: 15 16:21:07 -11.189602 0.0484 BFGS: 16 16:21:07 -11.189689 0.0502 BFGS: 17 16:21:07 -11.189866 0.0524 BFGS: 18 16:21:07 -11.190282 0.0548 BFGS: 19 16:21:07 -11.191254 0.0561 BFGS: 20 16:21:07 -11.192896 0.0750 BFGS: 21 16:21:07 -11.195041 0.0860 BFGS: 22 16:21:07 -11.196651 0.0830 BFGS: 23 16:21:07 -11.197790 0.0735 BFGS: 24 16:21:07 -11.198486 0.0702 BFGS: 25 16:21:07 -11.199023 0.0743 BFGS: 26 16:21:07 -11.200710 0.0975 BFGS: 27 16:21:07 -11.203663 0.1155 BFGS: 28 16:21:07 -11.207050 0.1098 BFGS: 29 16:21:07 -11.210618 0.0949 BFGS: 30 16:21:07 -11.214266 0.1009 BFGS: 31 16:21:07 -11.217961 0.1485 BFGS: 32 16:21:07 -11.221643 0.2247 BFGS: 33 16:21:07 -11.225264 0.3171 BFGS: 34 16:21:07 -11.228806 0.4192 BFGS: 35 16:21:07 -11.232316 0.5258 BFGS: 36 16:21:07 -11.235940 0.6317 BFGS: 37 16:21:07 -11.239934 0.7322 BFGS: 38 16:21:07 -11.244633 0.8235 BFGS: 39 16:21:07 -11.250395 0.9035 BFGS: 40 16:21:07 -11.257579 0.9705 BFGS: 41 16:21:08 -11.266582 1.0229 BFGS: 42 16:21:08 -11.277943 1.0579 BFGS: 43 16:21:08 -11.292528 1.0705 BFGS: 44 16:21:08 -11.311353 1.0514 BFGS: 45 16:21:08 -11.334441 0.9861 BFGS: 46 16:21:08 -11.356727 0.8681 BFGS: 47 16:21:08 -11.375499 0.7052 BFGS: 48 16:21:08 -11.391241 0.5349 BFGS: 49 16:21:08 -11.401139 0.2857 BFGS: 50 16:21:08 -11.405623 0.3486 BFGS: 51 16:21:08 -11.409991 0.1087 BFGS: 52 16:21:08 -11.411411 0.0442 BFGS: 53 16:21:08 -11.411476 0.0449 BFGS: 54 16:21:08 -11.411547 0.0457 BFGS: 55 16:21:08 -11.411719 0.0481 BFGS: 56 16:21:08 -11.412125 0.0579 BFGS: 57 16:21:08 -11.413031 0.1043 BFGS: 58 16:21:08 -11.414588 0.2406 BFGS: 59 16:21:08 -11.418194 0.2352 BFGS: 60 16:21:08 -11.423448 0.0493 BFGS: 61 16:21:08 -11.426264 0.2593 BFGS: 62 16:21:08 -11.429774 0.2300 BFGS: 63 16:21:08 -11.430830 0.2087 BFGS: 64 16:21:08 -11.432551 0.0818 BFGS: 65 16:21:08 -11.432932 0.0435 BFGS: 66 16:21:08 -11.433250 0.0317 BFGS: 67 16:21:08 -11.433270 0.0159 BFGS: 68 16:21:08 -11.433299 0.0104 BFGS: 69 16:21:08 -11.433359 0.0097 BFGS: 70 16:21:08 -11.433483 0.0115 BFGS: 71 16:21:08 -11.433672 0.0175 BFGS: 72 16:21:08 -11.433848 0.0146 BFGS: 73 16:21:08 -11.433932 0.0044 BFGS: 74 16:21:08 -11.433939 0.0088 BFGS: 75 16:21:08 -11.433939 0.0047 BFGS: 76 16:21:08 -11.433941 0.0015 BFGS: 77 16:21:08 -11.433941 0.0015 BFGS: 78 16:21:08 -11.433941 0.0010 BFGS: 79 16:21:08 -11.433941 0.0008 BFGS: 80 16:21:08 -11.433941 0.0008 BFGS: 81 16:21:08 -11.433941 0.0016 BFGS: 82 16:21:08 -11.433941 0.0032 BFGS: 83 16:21:08 -11.433942 0.0056 BFGS: 84 16:21:08 -11.433944 0.0092 BFGS: 85 16:21:09 -11.433952 0.0126 BFGS: 86 16:21:09 -11.433955 0.0271 BFGS: 87 16:21:09 -11.433981 0.0202 BFGS: 88 16:21:09 -11.434010 0.0140 BFGS: 89 16:21:09 -11.433480 0.1582 BFGS: 90 16:21:09 -11.434020 0.0174 BFGS: 91 16:21:09 -11.434008 0.0431 BFGS: 92 16:21:09 -11.434050 0.0032 BFGS: 93 16:21:09 -11.434054 0.0039 BFGS: 94 16:21:09 -11.434057 0.0062 BFGS: 95 16:21:09 -11.434061 0.0041 BFGS: 96 16:21:09 -11.434067 0.0005 BFGS: 97 16:21:09 -11.434068 0.0006 BFGS: 98 16:21:09 -11.434068 0.0005 BFGS: 99 16:21:09 -11.434068 0.0004 BFGS: 100 16:21:09 -11.434069 0.0005 BFGS: 101 16:21:09 -11.434070 0.0011 BFGS: 102 16:21:09 -11.434072 0.0030 BFGS: 103 16:21:09 -11.434078 0.0060 BFGS: 104 16:21:09 -11.434090 0.0080 BFGS: 105 16:21:09 -11.434027 0.0597 BFGS: 106 16:21:09 -11.434111 0.0017 BFGS: 107 16:21:09 -11.434138 0.0096 BFGS: 108 16:21:09 -11.434149 0.0308 BFGS: 109 16:21:09 -11.433866 0.1090 BFGS: 110 16:21:09 -11.434199 0.0206 BFGS: 111 16:21:09 -11.434204 0.0049 BFGS: 112 16:21:09 -11.434206 0.0056 BFGS: 113 16:21:09 -11.434225 0.0080 BFGS: 114 16:21:09 -11.434255 0.0118 BFGS: 115 16:21:09 -11.434322 0.0293 BFGS: 116 16:21:09 -11.434375 0.0562 BFGS: 117 16:21:09 -11.434450 0.0694 BFGS: 118 16:21:09 -11.434594 0.0521 BFGS: 119 16:21:09 -11.434734 0.0346 BFGS: 120 16:21:09 -11.434789 0.0119 BFGS: 121 16:21:09 -11.434822 0.0037 BFGS: 122 16:21:09 -11.434824 0.0074 BFGS: 123 16:21:09 -11.434827 0.0085 BFGS: 124 16:21:09 -11.434832 0.0110 BFGS: 125 16:21:09 -11.434841 0.0123 BFGS: 126 16:21:09 -11.434849 0.0078 BFGS: 127 16:21:09 -11.434854 0.0016 BFGS: 128 16:21:09 -11.434855 0.0023 BFGS: 129 16:21:09 -11.434855 0.0010 BFGS: 130 16:21:09 -11.434855 0.0000 BFGS: 131 16:21:09 -11.434855 0.0000 BFGS: 132 16:21:09 -11.434855 0.0000 BFGS: 133 16:21:09 -11.434855 0.0000 BFGS: 134 16:21:10 -11.434855 0.0000 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.