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 15:31:02 -11.208437 2.237930 BFGS: 1 15:31:02 -11.168977 2.837766 BFGS: 2 15:31:02 -11.279505 0.169182 BFGS: 3 15:31:02 -11.280548 0.169233 BFGS: 4 15:31:02 -11.299868 0.335324 BFGS: 5 15:31:02 -11.318129 0.534923 BFGS: 6 15:31:02 -11.336317 0.661049 BFGS: 7 15:31:02 -11.354425 0.738487 BFGS: 8 15:31:02 -11.372216 0.779523 BFGS: 9 15:31:02 -11.389339 0.790530 BFGS: 10 15:31:02 -11.405355 0.774705 BFGS: 11 15:31:02 -11.419747 0.732831 BFGS: 12 15:31:02 -11.431916 0.663124 BFGS: 13 15:31:02 -11.441166 0.559672 BFGS: 14 15:31:02 -11.446692 0.405292 BFGS: 15 15:31:02 -11.448148 0.252570 BFGS: 16 15:31:02 -11.448868 0.154713 BFGS: 17 15:31:02 -11.449635 0.071671 BFGS: 18 15:31:02 -11.449718 0.074416 BFGS: 19 15:31:02 -11.450075 0.073949 BFGS: 20 15:31:02 -11.450667 0.069299 BFGS: 21 15:31:02 -11.451980 0.063752 BFGS: 22 15:31:02 -11.453646 0.065826 BFGS: 23 15:31:02 -11.454693 0.022798 BFGS: 24 15:31:02 -11.454915 0.019331 BFGS: 25 15:31:02 -11.454960 0.017072 BFGS: 26 15:31:02 -11.454973 0.017374 BFGS: 27 15:31:02 -11.455000 0.017442 BFGS: 28 15:31:02 -11.455072 0.026305 BFGS: 29 15:31:02 -11.455238 0.045787 BFGS: 30 15:31:02 -11.455575 0.062606 BFGS: 31 15:31:02 -11.456002 0.051421 BFGS: 32 15:31:02 -11.456189 0.021612 BFGS: 33 15:31:02 -11.456230 0.008650 BFGS: 34 15:31:02 -11.456239 0.008088 BFGS: 35 15:31:02 -11.456244 0.007686 BFGS: 36 15:31:02 -11.456264 0.013100 BFGS: 37 15:31:02 -11.456304 0.022273 BFGS: 38 15:31:02 -11.456390 0.032500 BFGS: 39 15:31:02 -11.456502 0.034107 BFGS: 40 15:31:03 -11.456577 0.020594 BFGS: 41 15:31:03 -11.456601 0.004427 BFGS: 42 15:31:03 -11.456604 0.000598 BFGS: 43 15:31:03 -11.456604 0.000645 BFGS: 44 15:31:03 -11.456604 0.000663 BFGS: 45 15:31:03 -11.456604 0.000722 BFGS: 46 15:31:03 -11.456604 0.000824 BFGS: 47 15:31:03 -11.456605 0.001028 BFGS: 48 15:31:03 -11.456607 0.001587 BFGS: 49 15:31:03 -11.456609 0.002197 BFGS: 50 15:31:03 -11.456611 0.001470 BFGS: 51 15:31:03 -11.456612 0.000157 BFGS: 52 15:31:03 -11.456612 0.000173 BFGS: 53 15:31:03 -11.456612 0.000024 BFGS: 54 15:31:03 -11.456612 0.000001 BFGS: 55 15:31:03 -11.456612 0.000000 BFGS: 56 15:31:03 -11.456612 0.000000 Minimization converged after 56 steps. Maximum force component: 9.643914428742752e-10 eV/Angstrom Maximum stress component: 8.911512836090402e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[1.16775783e-01 1.93006942e-33 1.75163674e-01] [8.83224217e-01 2.49041216e-34 8.24836326e-01] [6.16775783e-01 5.00000000e-01 1.75163674e-01] [3.83224217e-01 5.00000000e-01 8.24836326e-01]] cellpar = Cell([[5.356550820561383, 4.204928509039104e-18, -0.11760468890735401], [2.342782041330956e-18, 3.0933513393742387, -6.387744018391513e-18], [-3.491888518202799, -8.222850790201131e-18, 3.6832434711535993]]) forces = [[ 2.59476574e-11 -1.44628817e-27 9.64391443e-10] [-2.59476574e-11 1.44629055e-27 -9.64391443e-10] [ 2.59476574e-11 -1.44628817e-27 9.64391443e-10] [-2.59476574e-11 1.44629055e-27 -9.64391443e-10]] stress = [ 8.91151284e-11 3.69417664e-11 6.69217922e-11 8.20050702e-27 2.10453637e-11 -5.65639796e-29] energy per atom = -2.757071335156393 =============================================== ==== 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 15:31:04 -10.909882 1.799962 BFGS: 1 15:31:04 -10.887885 2.428102 BFGS: 2 15:31:04 -10.966402 0.393952 BFGS: 3 15:31:04 -10.972140 0.387485 BFGS: 4 15:31:04 -11.015659 0.338960 BFGS: 5 15:31:04 -11.052716 0.296967 BFGS: 6 15:31:04 -11.083980 0.261311 BFGS: 7 15:31:04 -11.110044 0.225349 BFGS: 8 15:31:04 -11.131471 0.191287 BFGS: 9 15:31:04 -11.148781 0.160545 BFGS: 10 15:31:04 -11.162442 0.134596 BFGS: 11 15:31:04 -11.172879 0.111216 BFGS: 12 15:31:04 -11.180477 0.090177 BFGS: 13 15:31:04 -11.185585 0.071273 BFGS: 14 15:31:04 -11.188525 0.054317 BFGS: 15 15:31:04 -11.189602 0.048433 BFGS: 16 15:31:04 -11.189689 0.050241 BFGS: 17 15:31:04 -11.189866 0.052427 BFGS: 18 15:31:04 -11.190282 0.054811 BFGS: 19 15:31:04 -11.191254 0.056076 BFGS: 20 15:31:04 -11.192896 0.075007 BFGS: 21 15:31:04 -11.195041 0.085959 BFGS: 22 15:31:04 -11.196651 0.083000 BFGS: 23 15:31:04 -11.197790 0.073546 BFGS: 24 15:31:04 -11.198486 0.070218 BFGS: 25 15:31:04 -11.199023 0.074253 BFGS: 26 15:31:04 -11.200710 0.097499 BFGS: 27 15:31:04 -11.203663 0.115526 BFGS: 28 15:31:04 -11.207050 0.109794 BFGS: 29 15:31:05 -11.210618 0.094865 BFGS: 30 15:31:05 -11.214266 0.100857 BFGS: 31 15:31:05 -11.217961 0.148481 BFGS: 32 15:31:05 -11.221643 0.224657 BFGS: 33 15:31:05 -11.225264 0.317116 BFGS: 34 15:31:05 -11.228806 0.419224 BFGS: 35 15:31:05 -11.232316 0.525781 BFGS: 36 15:31:05 -11.235940 0.631684 BFGS: 37 15:31:05 -11.239934 0.732157 BFGS: 38 15:31:05 -11.244633 0.823520 BFGS: 39 15:31:05 -11.250395 0.903478 BFGS: 40 15:31:05 -11.257579 0.970500 BFGS: 41 15:31:05 -11.266582 1.022885 BFGS: 42 15:31:05 -11.277943 1.057880 BFGS: 43 15:31:05 -11.292528 1.070500 BFGS: 44 15:31:05 -11.311353 1.051367 BFGS: 45 15:31:05 -11.334441 0.986104 BFGS: 46 15:31:05 -11.356727 0.868067 BFGS: 47 15:31:05 -11.375499 0.705173 BFGS: 48 15:31:05 -11.391241 0.534864 BFGS: 49 15:31:05 -11.401139 0.285691 BFGS: 50 15:31:05 -11.405623 0.348557 BFGS: 51 15:31:05 -11.409991 0.108742 BFGS: 52 15:31:05 -11.411411 0.044175 BFGS: 53 15:31:05 -11.411476 0.044852 BFGS: 54 15:31:05 -11.411547 0.045742 BFGS: 55 15:31:05 -11.411719 0.048138 BFGS: 56 15:31:05 -11.412125 0.057946 BFGS: 57 15:31:05 -11.413031 0.104329 BFGS: 58 15:31:05 -11.414588 0.240638 BFGS: 59 15:31:05 -11.418194 0.235241 BFGS: 60 15:31:05 -11.423448 0.049280 BFGS: 61 15:31:05 -11.426264 0.259301 BFGS: 62 15:31:05 -11.429774 0.230007 BFGS: 63 15:31:05 -11.430830 0.208742 BFGS: 64 15:31:05 -11.432551 0.081843 BFGS: 65 15:31:05 -11.432932 0.043458 BFGS: 66 15:31:05 -11.433250 0.031716 BFGS: 67 15:31:05 -11.433270 0.015948 BFGS: 68 15:31:05 -11.433299 0.010447 BFGS: 69 15:31:05 -11.433359 0.009722 BFGS: 70 15:31:05 -11.433483 0.011489 BFGS: 71 15:31:05 -11.433672 0.017480 BFGS: 72 15:31:06 -11.433848 0.014624 BFGS: 73 15:31:06 -11.433932 0.004370 BFGS: 74 15:31:06 -11.433939 0.008754 BFGS: 75 15:31:06 -11.433939 0.004719 BFGS: 76 15:31:06 -11.433941 0.001528 BFGS: 77 15:31:06 -11.433941 0.001547 BFGS: 78 15:31:06 -11.433941 0.000998 BFGS: 79 15:31:06 -11.433941 0.000833 BFGS: 80 15:31:06 -11.433941 0.000778 BFGS: 81 15:31:06 -11.433941 0.001559 BFGS: 82 15:31:06 -11.433941 0.003158 BFGS: 83 15:31:06 -11.433942 0.005563 BFGS: 84 15:31:06 -11.433944 0.009176 BFGS: 85 15:31:06 -11.433952 0.012614 BFGS: 86 15:31:06 -11.433955 0.027076 BFGS: 87 15:31:06 -11.433981 0.020209 BFGS: 88 15:31:06 -11.434010 0.014040 BFGS: 89 15:31:06 -11.433479 0.158193 BFGS: 90 15:31:06 -11.434020 0.017432 BFGS: 91 15:31:06 -11.434008 0.043126 BFGS: 92 15:31:06 -11.434050 0.003164 BFGS: 93 15:31:06 -11.434054 0.003887 BFGS: 94 15:31:06 -11.434057 0.006149 BFGS: 95 15:31:06 -11.434061 0.004127 BFGS: 96 15:31:06 -11.434067 0.000478 BFGS: 97 15:31:06 -11.434068 0.000635 BFGS: 98 15:31:06 -11.434068 0.000441 BFGS: 99 15:31:06 -11.434068 0.000398 BFGS: 100 15:31:06 -11.434069 0.000501 BFGS: 101 15:31:06 -11.434070 0.001210 BFGS: 102 15:31:06 -11.434072 0.003057 BFGS: 103 15:31:06 -11.434078 0.006112 BFGS: 104 15:31:06 -11.434090 0.008007 BFGS: 105 15:31:06 -11.434098 0.025736 BFGS: 106 15:31:06 -11.434124 0.039858 BFGS: 107 15:31:06 -11.430488 0.418220 BFGS: 108 15:31:06 -11.434147 0.020404 BFGS: 109 15:31:06 -11.434158 0.014112 BFGS: 110 15:31:06 -11.434219 0.007740 BFGS: 111 15:31:06 -11.434290 0.012324 BFGS: 112 15:31:06 -11.434401 0.065791 BFGS: 113 15:31:07 -11.434554 0.049094 BFGS: 114 15:31:07 -11.434654 0.017172 BFGS: 115 15:31:07 -11.434694 0.006478 BFGS: 116 15:31:07 -11.434708 0.002549 BFGS: 117 15:31:07 -11.434719 0.002583 BFGS: 118 15:31:07 -11.434743 0.010809 BFGS: 119 15:31:07 -11.434750 0.021509 BFGS: 120 15:31:07 -11.434756 0.027109 BFGS: 121 15:31:07 -11.434765 0.029743 BFGS: 122 15:31:07 -11.434779 0.029094 BFGS: 123 15:31:07 -11.434801 0.023362 BFGS: 124 15:31:07 -11.434826 0.014491 BFGS: 125 15:31:07 -11.434845 0.007541 BFGS: 126 15:31:07 -11.434853 0.001044 BFGS: 127 15:31:07 -11.434853 0.009375 BFGS: 128 15:31:07 -11.434855 0.002101 BFGS: 129 15:31:07 -11.434855 0.000140 BFGS: 130 15:31:07 -11.434855 0.000358 BFGS: 131 15:31:07 -11.434855 0.000137 BFGS: 132 15:31:07 -11.434855 0.000020 BFGS: 133 15:31:07 -11.434855 0.000002 BFGS: 134 15:31:07 -11.434855 0.000001 BFGS: 135 15:31:07 -11.434855 0.000000 BFGS: 136 15:31:07 -11.434855 0.000000 Minimization converged after 136 steps. Maximum force component: 1.6377903620475952e-09 eV/Angstrom Maximum stress component: 4.907344429905231e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[1.30662997e-10 3.80857328e-35 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([[3.987731326309746, -3.2727799787453913e-19, 0.16332450971567208], [1.8183612134407624e-18, 5.056827858977747, 6.999686965804397e-18], [-2.9028844363008393, 1.0103741900738197e-17, 2.869521220612601]]) forces = [[ 1.63779036e-09 -5.59197004e-27 -1.58610013e-09] [-1.63779036e-09 5.59197004e-27 1.58610013e-09] [ 1.63779036e-09 -5.59197004e-27 -1.58610013e-09] [-1.63779036e-09 5.59197004e-27 1.58610013e-09]] stress = [-1.34465806e-11 4.90734443e-11 -1.48887460e-11 -1.58433106e-27 4.53029672e-11 4.83594694e-27] energy per atom = -2.751632124437129 =============================================== 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.