element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 15:35:19 -17.525397 8.909796 BFGS: 1 15:35:19 -18.843719 2.564993 BFGS: 2 15:35:19 -19.214291 2.531006 BFGS: 3 15:35:19 -16.887784 9.170790 BFGS: 4 15:35:19 -19.415820 0.425410 BFGS: 5 15:35:19 -19.425866 0.557235 BFGS: 6 15:35:19 -19.443474 0.693686 BFGS: 7 15:35:19 -19.489405 0.876942 BFGS: 8 15:35:19 -19.534375 1.016032 BFGS: 9 15:35:19 -19.578822 1.129459 BFGS: 10 15:35:19 -19.622592 1.191803 BFGS: 11 15:35:19 -19.665444 1.219819 BFGS: 12 15:35:19 -19.707160 1.224335 BFGS: 13 15:35:19 -19.747569 1.212819 BFGS: 14 15:35:19 -19.786556 1.190565 BFGS: 15 15:35:19 -19.824051 1.161348 BFGS: 16 15:35:19 -19.860024 1.127851 BFGS: 17 15:35:19 -19.894473 1.091956 BFGS: 18 15:35:19 -19.927416 1.054961 BFGS: 19 15:35:19 -19.958887 1.017745 BFGS: 20 15:35:19 -19.988927 0.980890 BFGS: 21 15:35:19 -20.017581 0.944763 BFGS: 22 15:35:19 -20.044899 0.909588 BFGS: 23 15:35:19 -20.070931 0.875490 BFGS: 24 15:35:19 -20.095725 0.842527 BFGS: 25 15:35:19 -20.119332 0.810712 BFGS: 26 15:35:19 -20.141797 0.780031 BFGS: 27 15:35:19 -20.163167 0.750455 BFGS: 28 15:35:19 -20.183485 0.721944 BFGS: 29 15:35:19 -20.202795 0.694452 BFGS: 30 15:35:19 -20.221136 0.667932 BFGS: 31 15:35:19 -20.238548 0.642337 BFGS: 32 15:35:19 -20.255069 0.617622 BFGS: 33 15:35:19 -20.270734 0.593741 BFGS: 34 15:35:19 -20.285578 0.570651 BFGS: 35 15:35:19 -20.299634 0.548312 BFGS: 36 15:35:19 -20.312934 0.526686 BFGS: 37 15:35:19 -20.325509 0.505736 BFGS: 38 15:35:19 -20.337388 0.485426 BFGS: 39 15:35:19 -20.348600 0.465724 BFGS: 40 15:35:19 -20.359171 0.446598 BFGS: 41 15:35:19 -20.369128 0.428017 BFGS: 42 15:35:19 -20.378495 0.409955 BFGS: 43 15:35:19 -20.387298 0.392381 BFGS: 44 15:35:19 -20.395558 0.375271 BFGS: 45 15:35:19 -20.403299 0.358599 BFGS: 46 15:35:19 -20.410542 0.342339 BFGS: 47 15:35:19 -20.417308 0.326469 BFGS: 48 15:35:19 -20.423616 0.310963 BFGS: 49 15:35:19 -20.429485 0.295800 BFGS: 50 15:35:19 -20.434934 0.280956 BFGS: 51 15:35:19 -20.439981 0.266409 BFGS: 52 15:35:19 -20.444643 0.252136 BFGS: 53 15:35:19 -20.448935 0.238115 BFGS: 54 15:35:20 -20.452875 0.224321 BFGS: 55 15:35:20 -20.456476 0.210730 BFGS: 56 15:35:20 -20.459754 0.197316 BFGS: 57 15:35:20 -20.462722 0.184053 BFGS: 58 15:35:20 -20.465394 0.170910 BFGS: 59 15:35:20 -20.467783 0.157854 BFGS: 60 15:35:20 -20.469902 0.144848 BFGS: 61 15:35:20 -20.471763 0.131849 BFGS: 62 15:35:20 -20.473377 0.118803 BFGS: 63 15:35:20 -20.474756 0.105647 BFGS: 64 15:35:20 -20.475909 0.092295 BFGS: 65 15:35:20 -20.476849 0.078635 BFGS: 66 15:35:20 -20.477585 0.064498 BFGS: 67 15:35:20 -20.478127 0.049620 BFGS: 68 15:35:20 -20.478486 0.033519 BFGS: 69 15:35:20 -20.478673 0.015063 BFGS: 70 15:35:20 -20.478716 0.013469 BFGS: 71 15:35:20 -20.478742 0.019453 BFGS: 72 15:35:20 -20.478848 0.036439 BFGS: 73 15:35:20 -20.479079 0.059836 BFGS: 74 15:35:20 -20.479679 0.097906 BFGS: 75 15:35:20 -20.480797 0.141127 BFGS: 76 15:35:20 -20.482621 0.185330 BFGS: 77 15:35:20 -20.485545 0.230664 BFGS: 78 15:35:20 -20.488996 0.260049 BFGS: 79 15:35:20 -20.491836 0.267127 BFGS: 80 15:35:20 -20.494221 0.262076 BFGS: 81 15:35:20 -20.496331 0.249528 BFGS: 82 15:35:20 -20.498222 0.231359 BFGS: 83 15:35:20 -20.499894 0.208765 BFGS: 84 15:35:20 -20.501338 0.182681 BFGS: 85 15:35:20 -20.502565 0.153345 BFGS: 86 15:35:20 -20.503575 0.120846 BFGS: 87 15:35:20 -20.504359 0.085296 BFGS: 88 15:35:20 -20.504903 0.047013 BFGS: 89 15:35:20 -20.505189 0.025006 BFGS: 90 15:35:20 -20.505239 0.025007 BFGS: 91 15:35:20 -20.505254 0.025022 BFGS: 92 15:35:20 -20.505518 0.064999 BFGS: 93 15:35:20 -20.505804 0.112163 BFGS: 94 15:35:20 -20.506718 0.198174 BFGS: 95 15:35:20 -20.508070 0.255479 BFGS: 96 15:35:20 -20.509402 0.273754 BFGS: 97 15:35:20 -20.510757 0.275337 BFGS: 98 15:35:20 -20.512113 0.268896 BFGS: 99 15:35:20 -20.513447 0.258490 BFGS: 100 15:35:20 -20.514744 0.246176 BFGS: 101 15:35:20 -20.515993 0.233006 BFGS: 102 15:35:20 -20.517185 0.219484 BFGS: 103 15:35:20 -20.518316 0.205795 BFGS: 104 15:35:20 -20.519379 0.191948 BFGS: 105 15:35:20 -20.520370 0.177865 BFGS: 106 15:35:20 -20.521286 0.163430 BFGS: 107 15:35:20 -20.522122 0.148524 BFGS: 108 15:35:20 -20.522876 0.133037 BFGS: 109 15:35:20 -20.523544 0.116875 BFGS: 110 15:35:20 -20.524121 0.099965 BFGS: 111 15:35:20 -20.524606 0.082250 BFGS: 112 15:35:20 -20.524994 0.063693 BFGS: 113 15:35:20 -20.525282 0.044274 BFGS: 114 15:35:20 -20.525468 0.024009 BFGS: 115 15:35:20 -20.525547 0.005216 BFGS: 116 15:35:20 -20.525551 0.004484 BFGS: 117 15:35:20 -20.525553 0.004423 BFGS: 118 15:35:20 -20.525556 0.006075 BFGS: 119 15:35:20 -20.525559 0.007459 BFGS: 120 15:35:20 -20.525566 0.010559 BFGS: 121 15:35:20 -20.525584 0.018587 BFGS: 122 15:35:20 -20.525630 0.033415 BFGS: 123 15:35:20 -20.525740 0.053897 BFGS: 124 15:35:20 -20.525933 0.068845 BFGS: 125 15:35:20 -20.526177 0.071008 BFGS: 126 15:35:20 -20.526439 0.061807 BFGS: 127 15:35:20 -20.526673 0.045945 BFGS: 128 15:35:20 -20.526867 0.026457 BFGS: 129 15:35:20 -20.527003 0.006075 BFGS: 130 15:35:20 -20.527053 0.008540 BFGS: 131 15:35:20 -20.527056 0.000891 BFGS: 132 15:35:20 -20.527056 0.002523 BFGS: 133 15:35:20 -20.527056 0.001911 BFGS: 134 15:35:20 -20.527056 0.000595 BFGS: 135 15:35:20 -20.527056 0.000191 BFGS: 136 15:35:20 -20.527056 0.000075 BFGS: 137 15:35:20 -20.527056 0.000047 BFGS: 138 15:35:20 -20.527056 0.000008 BFGS: 139 15:35:20 -20.527056 0.000000 BFGS: 140 15:35:20 -20.527056 0.000000 BFGS: 141 15:35:20 -20.527056 0.000000 BFGS: 142 15:35:20 -20.527056 0.000000 Minimization converged after 142 steps. Maximum force component: 1.7120637616159223e-09 eV/Angstrom Maximum stress component: 3.688644223030453e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0. 0.66273928 0.25 ] [0. 0.33726072 0.75 ] [0.5 0.16273928 0.25 ] [0.5 0.83726072 0.75 ] [0.39821473 0.30450734 0.25 ] [0.60178527 0.69549266 0.75 ] [0.60178527 0.30450734 0.25 ] [0.39821473 0.69549266 0.75 ] [0.89821473 0.80450734 0.25 ] [0.10178527 0.19549266 0.75 ] [0.10178527 0.80450734 0.25 ] [0.89821473 0.19549266 0.75 ]] cellpar = Cell([[11.12419178368382, -8.923412992455208e-36, 0.0], [2.4224554286590404e-35, 4.9333812832915696, 0.0], [0.0, 0.0, 7.66032969132466]]) forces = [[ 7.05790071e-45 1.43735628e-09 2.95065167e-33] [-7.05790071e-45 -1.43735628e-09 -2.95065167e-33] [ 7.05790071e-45 1.43735628e-09 0.00000000e+00] [-7.05790071e-45 -1.43735628e-09 0.00000000e+00] [ 1.71206376e-09 -7.12911400e-10 0.00000000e+00] [-1.71206376e-09 7.12911400e-10 0.00000000e+00] [-1.71206376e-09 -7.12911400e-10 0.00000000e+00] [ 1.71206376e-09 7.12911400e-10 0.00000000e+00] [ 1.71206376e-09 -7.12911400e-10 0.00000000e+00] [-1.71206376e-09 7.12911400e-10 0.00000000e+00] [-1.71206376e-09 -7.12911400e-10 0.00000000e+00] [ 1.71206376e-09 7.12911400e-10 0.00000000e+00]] stress = [ 3.68864422e-11 8.35827126e-12 -1.95890577e-12 0.00000000e+00 0.00000000e+00 -8.98394949e-34] energy per atom = -1.6019454558832926 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0