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 19:27:43 -17.525397 8.909796 BFGS: 1 19:27:43 -18.843719 2.564993 BFGS: 2 19:27:43 -19.214291 2.531006 BFGS: 3 19:27:43 -16.887784 9.170790 BFGS: 4 19:27:43 -19.415820 0.425410 BFGS: 5 19:27:44 -19.425866 0.557235 BFGS: 6 19:27:44 -19.443474 0.693686 BFGS: 7 19:27:44 -19.489405 0.876942 BFGS: 8 19:27:44 -19.534375 1.016032 BFGS: 9 19:27:44 -19.578822 1.129459 BFGS: 10 19:27:44 -19.622592 1.191803 BFGS: 11 19:27:45 -19.665444 1.219819 BFGS: 12 19:27:45 -19.707160 1.224335 BFGS: 13 19:27:45 -19.747569 1.212819 BFGS: 14 19:27:45 -19.786556 1.190565 BFGS: 15 19:27:45 -19.824051 1.161348 BFGS: 16 19:27:46 -19.860024 1.127851 BFGS: 17 19:27:46 -19.894473 1.091956 BFGS: 18 19:27:46 -19.927416 1.054961 BFGS: 19 19:27:46 -19.958887 1.017745 BFGS: 20 19:27:46 -19.988927 0.980890 BFGS: 21 19:27:47 -20.017581 0.944763 BFGS: 22 19:27:47 -20.044899 0.909588 BFGS: 23 19:27:47 -20.070931 0.875490 BFGS: 24 19:27:47 -20.095725 0.842527 BFGS: 25 19:27:47 -20.119332 0.810712 BFGS: 26 19:27:47 -20.141797 0.780031 BFGS: 27 19:27:47 -20.163167 0.750455 BFGS: 28 19:27:48 -20.183485 0.721944 BFGS: 29 19:27:48 -20.202795 0.694452 BFGS: 30 19:27:48 -20.221136 0.667932 BFGS: 31 19:27:48 -20.238548 0.642337 BFGS: 32 19:27:48 -20.255069 0.617622 BFGS: 33 19:27:48 -20.270734 0.593741 BFGS: 34 19:27:49 -20.285578 0.570651 BFGS: 35 19:27:49 -20.299634 0.548312 BFGS: 36 19:27:49 -20.312934 0.526686 BFGS: 37 19:27:49 -20.325509 0.505736 BFGS: 38 19:27:49 -20.337388 0.485426 BFGS: 39 19:27:49 -20.348600 0.465724 BFGS: 40 19:27:50 -20.359171 0.446598 BFGS: 41 19:27:50 -20.369128 0.428017 BFGS: 42 19:27:50 -20.378495 0.409955 BFGS: 43 19:27:50 -20.387298 0.392381 BFGS: 44 19:27:50 -20.395558 0.375271 BFGS: 45 19:27:50 -20.403299 0.358599 BFGS: 46 19:27:50 -20.410542 0.342339 BFGS: 47 19:27:51 -20.417308 0.326469 BFGS: 48 19:27:51 -20.423616 0.310963 BFGS: 49 19:27:51 -20.429485 0.295800 BFGS: 50 19:27:51 -20.434934 0.280956 BFGS: 51 19:27:51 -20.439981 0.266409 BFGS: 52 19:27:51 -20.444643 0.252136 BFGS: 53 19:27:52 -20.448935 0.238115 BFGS: 54 19:27:52 -20.452875 0.224321 BFGS: 55 19:27:52 -20.456476 0.210730 BFGS: 56 19:27:52 -20.459754 0.197316 BFGS: 57 19:27:52 -20.462722 0.184053 BFGS: 58 19:27:52 -20.465394 0.170910 BFGS: 59 19:27:52 -20.467783 0.157854 BFGS: 60 19:27:52 -20.469902 0.144848 BFGS: 61 19:27:53 -20.471763 0.131849 BFGS: 62 19:27:53 -20.473377 0.118803 BFGS: 63 19:27:53 -20.474756 0.105647 BFGS: 64 19:27:53 -20.475909 0.092295 BFGS: 65 19:27:53 -20.476849 0.078635 BFGS: 66 19:27:53 -20.477585 0.064498 BFGS: 67 19:27:53 -20.478127 0.049620 BFGS: 68 19:27:54 -20.478486 0.033519 BFGS: 69 19:27:54 -20.478673 0.015063 BFGS: 70 19:27:54 -20.478716 0.013469 BFGS: 71 19:27:54 -20.478742 0.019453 BFGS: 72 19:27:54 -20.478848 0.036439 BFGS: 73 19:27:54 -20.479079 0.059836 BFGS: 74 19:27:54 -20.479679 0.097906 BFGS: 75 19:27:55 -20.480797 0.141127 BFGS: 76 19:27:55 -20.482621 0.185330 BFGS: 77 19:27:55 -20.485545 0.230664 BFGS: 78 19:27:55 -20.488996 0.260049 BFGS: 79 19:27:55 -20.491836 0.267127 BFGS: 80 19:27:55 -20.494221 0.262076 BFGS: 81 19:27:55 -20.496331 0.249528 BFGS: 82 19:27:56 -20.498222 0.231359 BFGS: 83 19:27:56 -20.499894 0.208765 BFGS: 84 19:27:56 -20.501338 0.182681 BFGS: 85 19:27:56 -20.502565 0.153345 BFGS: 86 19:27:56 -20.503575 0.120846 BFGS: 87 19:27:56 -20.504359 0.085296 BFGS: 88 19:27:57 -20.504903 0.047013 BFGS: 89 19:27:57 -20.505189 0.025006 BFGS: 90 19:27:57 -20.505239 0.025007 BFGS: 91 19:27:57 -20.505254 0.025022 BFGS: 92 19:27:57 -20.505518 0.064999 BFGS: 93 19:27:58 -20.505804 0.112163 BFGS: 94 19:27:58 -20.506718 0.198174 BFGS: 95 19:27:58 -20.508070 0.255479 BFGS: 96 19:27:58 -20.509402 0.273754 BFGS: 97 19:27:58 -20.510757 0.275337 BFGS: 98 19:27:58 -20.512113 0.268896 BFGS: 99 19:27:58 -20.513447 0.258490 BFGS: 100 19:27:59 -20.514744 0.246176 BFGS: 101 19:27:59 -20.515993 0.233006 BFGS: 102 19:27:59 -20.517185 0.219484 BFGS: 103 19:27:59 -20.518316 0.205795 BFGS: 104 19:27:59 -20.519379 0.191948 BFGS: 105 19:27:59 -20.520370 0.177865 BFGS: 106 19:27:59 -20.521286 0.163430 BFGS: 107 19:27:59 -20.522122 0.148524 BFGS: 108 19:28:00 -20.522876 0.133037 BFGS: 109 19:28:00 -20.523544 0.116875 BFGS: 110 19:28:00 -20.524121 0.099965 BFGS: 111 19:28:00 -20.524606 0.082250 BFGS: 112 19:28:00 -20.524994 0.063693 BFGS: 113 19:28:00 -20.525282 0.044274 BFGS: 114 19:28:00 -20.525468 0.024009 BFGS: 115 19:28:01 -20.525547 0.005216 BFGS: 116 19:28:01 -20.525551 0.004484 BFGS: 117 19:28:01 -20.525553 0.004423 BFGS: 118 19:28:01 -20.525556 0.006075 BFGS: 119 19:28:01 -20.525559 0.007459 BFGS: 120 19:28:01 -20.525566 0.010559 BFGS: 121 19:28:01 -20.525584 0.018587 BFGS: 122 19:28:02 -20.525630 0.033415 BFGS: 123 19:28:02 -20.525740 0.053897 BFGS: 124 19:28:02 -20.525933 0.068845 BFGS: 125 19:28:02 -20.526177 0.071008 BFGS: 126 19:28:02 -20.526439 0.061807 BFGS: 127 19:28:02 -20.526673 0.045945 BFGS: 128 19:28:02 -20.526867 0.026457 BFGS: 129 19:28:03 -20.527003 0.006075 BFGS: 130 19:28:03 -20.527053 0.008540 BFGS: 131 19:28:03 -20.527056 0.000891 BFGS: 132 19:28:03 -20.527056 0.002523 BFGS: 133 19:28:03 -20.527056 0.001911 BFGS: 134 19:28:03 -20.527056 0.000595 BFGS: 135 19:28:03 -20.527056 0.000191 BFGS: 136 19:28:04 -20.527056 0.000075 BFGS: 137 19:28:04 -20.527056 0.000047 BFGS: 138 19:28:04 -20.527056 0.000008 BFGS: 139 19:28:04 -20.527056 0.000000 BFGS: 140 19:28:04 -20.527056 0.000000 BFGS: 141 19:28:04 -20.527056 0.000000 BFGS: 142 19:28:05 -20.527056 0.000000 Minimization converged after 142 steps. Maximum force component: 1.7117246869946435e-09 eV/Angstrom Maximum stress component: 3.68792263151382e-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([[11.124191783683868, -1.2059573069785336e-36, 0.0], [1.7793648318845873e-35, 4.93338128329153, 0.0], [0.0, 0.0, 7.660329691324676]]) forces = [[ 5.18292671e-45 1.43699331e-09 0.00000000e+00] [ 1.09693000e-30 -1.43699331e-09 0.00000000e+00] [ 5.18292671e-45 1.43699331e-09 0.00000000e+00] [-1.09693000e-30 -1.43699331e-09 0.00000000e+00] [ 1.71172469e-09 -7.12728631e-10 0.00000000e+00] [-1.71172469e-09 7.12728631e-10 0.00000000e+00] [-1.71172469e-09 -7.12728631e-10 0.00000000e+00] [ 1.71172469e-09 7.12728631e-10 0.00000000e+00] [ 1.71172469e-09 -7.12728631e-10 -7.37662917e-34] [-1.71172469e-09 7.12728631e-10 7.37662917e-34] [-1.71172469e-09 -7.12728631e-10 0.00000000e+00] [ 1.71172469e-09 7.12728631e-10 0.00000000e+00]] stress = [ 3.68792263e-11 8.35589012e-12 -1.95891999e-12 0.00000000e+00 0.00000000e+00 -8.98394949e-34] energy per atom = -1.6019454558832902 ===============================================