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 16:26:44 -17.525397 8.9098 BFGS: 1 16:26:44 -18.843719 2.5650 BFGS: 2 16:26:44 -19.214291 2.5310 BFGS: 3 16:26:44 -16.887784 9.1708 BFGS: 4 16:26:44 -19.415820 0.4254 BFGS: 5 16:26:44 -19.425866 0.5572 BFGS: 6 16:26:44 -19.443474 0.6937 BFGS: 7 16:26:44 -19.489405 0.8769 BFGS: 8 16:26:44 -19.534375 1.0160 BFGS: 9 16:26:44 -19.578822 1.1295 BFGS: 10 16:26:44 -19.622592 1.1918 BFGS: 11 16:26:44 -19.665444 1.2198 BFGS: 12 16:26:44 -19.707160 1.2243 BFGS: 13 16:26:44 -19.747569 1.2128 BFGS: 14 16:26:44 -19.786556 1.1906 BFGS: 15 16:26:44 -19.824051 1.1613 BFGS: 16 16:26:44 -19.860024 1.1279 BFGS: 17 16:26:44 -19.894473 1.0920 BFGS: 18 16:26:44 -19.927416 1.0550 BFGS: 19 16:26:44 -19.958887 1.0177 BFGS: 20 16:26:44 -19.988927 0.9809 BFGS: 21 16:26:44 -20.017581 0.9448 BFGS: 22 16:26:45 -20.044899 0.9096 BFGS: 23 16:26:45 -20.070931 0.8755 BFGS: 24 16:26:45 -20.095725 0.8425 BFGS: 25 16:26:45 -20.119332 0.8107 BFGS: 26 16:26:45 -20.141797 0.7800 BFGS: 27 16:26:45 -20.163167 0.7505 BFGS: 28 16:26:45 -20.183485 0.7219 BFGS: 29 16:26:45 -20.202795 0.6945 BFGS: 30 16:26:45 -20.221136 0.6679 BFGS: 31 16:26:45 -20.238548 0.6423 BFGS: 32 16:26:45 -20.255069 0.6176 BFGS: 33 16:26:45 -20.270734 0.5937 BFGS: 34 16:26:45 -20.285578 0.5707 BFGS: 35 16:26:45 -20.299634 0.5483 BFGS: 36 16:26:45 -20.312934 0.5267 BFGS: 37 16:26:45 -20.325509 0.5057 BFGS: 38 16:26:45 -20.337388 0.4854 BFGS: 39 16:26:45 -20.348600 0.4657 BFGS: 40 16:26:45 -20.359171 0.4466 BFGS: 41 16:26:45 -20.369128 0.4280 BFGS: 42 16:26:45 -20.378495 0.4100 BFGS: 43 16:26:45 -20.387298 0.3924 BFGS: 44 16:26:45 -20.395558 0.3753 BFGS: 45 16:26:45 -20.403299 0.3586 BFGS: 46 16:26:45 -20.410542 0.3423 BFGS: 47 16:26:45 -20.417308 0.3265 BFGS: 48 16:26:45 -20.423616 0.3110 BFGS: 49 16:26:45 -20.429485 0.2958 BFGS: 50 16:26:45 -20.434934 0.2810 BFGS: 51 16:26:45 -20.439981 0.2664 BFGS: 52 16:26:45 -20.444643 0.2521 BFGS: 53 16:26:45 -20.448935 0.2381 BFGS: 54 16:26:45 -20.452875 0.2243 BFGS: 55 16:26:45 -20.456476 0.2107 BFGS: 56 16:26:45 -20.459754 0.1973 BFGS: 57 16:26:45 -20.462722 0.1841 BFGS: 58 16:26:45 -20.465394 0.1709 BFGS: 59 16:26:45 -20.467783 0.1579 BFGS: 60 16:26:45 -20.469902 0.1448 BFGS: 61 16:26:45 -20.471763 0.1318 BFGS: 62 16:26:45 -20.473377 0.1188 BFGS: 63 16:26:45 -20.474756 0.1056 BFGS: 64 16:26:45 -20.475909 0.0923 BFGS: 65 16:26:45 -20.476849 0.0786 BFGS: 66 16:26:45 -20.477585 0.0645 BFGS: 67 16:26:45 -20.478127 0.0496 BFGS: 68 16:26:45 -20.478486 0.0335 BFGS: 69 16:26:45 -20.478673 0.0151 BFGS: 70 16:26:45 -20.478716 0.0135 BFGS: 71 16:26:45 -20.478742 0.0195 BFGS: 72 16:26:45 -20.478848 0.0364 BFGS: 73 16:26:45 -20.479079 0.0598 BFGS: 74 16:26:45 -20.479679 0.0979 BFGS: 75 16:26:45 -20.480797 0.1411 BFGS: 76 16:26:45 -20.482621 0.1853 BFGS: 77 16:26:45 -20.485545 0.2307 BFGS: 78 16:26:45 -20.488996 0.2600 BFGS: 79 16:26:45 -20.491836 0.2671 BFGS: 80 16:26:45 -20.494221 0.2621 BFGS: 81 16:26:45 -20.496331 0.2495 BFGS: 82 16:26:45 -20.498222 0.2314 BFGS: 83 16:26:45 -20.499894 0.2088 BFGS: 84 16:26:45 -20.501338 0.1827 BFGS: 85 16:26:45 -20.502565 0.1533 BFGS: 86 16:26:45 -20.503575 0.1208 BFGS: 87 16:26:45 -20.504359 0.0853 BFGS: 88 16:26:45 -20.504903 0.0470 BFGS: 89 16:26:45 -20.505189 0.0250 BFGS: 90 16:26:45 -20.505239 0.0250 BFGS: 91 16:26:45 -20.505254 0.0250 BFGS: 92 16:26:45 -20.505518 0.0650 BFGS: 93 16:26:45 -20.505804 0.1122 BFGS: 94 16:26:45 -20.506718 0.1982 BFGS: 95 16:26:45 -20.508070 0.2555 BFGS: 96 16:26:45 -20.509402 0.2738 BFGS: 97 16:26:45 -20.510757 0.2753 BFGS: 98 16:26:45 -20.512113 0.2689 BFGS: 99 16:26:45 -20.513447 0.2585 BFGS: 100 16:26:45 -20.514744 0.2462 BFGS: 101 16:26:45 -20.515993 0.2330 BFGS: 102 16:26:45 -20.517185 0.2195 BFGS: 103 16:26:45 -20.518316 0.2058 BFGS: 104 16:26:45 -20.519379 0.1919 BFGS: 105 16:26:45 -20.520370 0.1779 BFGS: 106 16:26:45 -20.521286 0.1634 BFGS: 107 16:26:46 -20.522122 0.1485 BFGS: 108 16:26:46 -20.522876 0.1330 BFGS: 109 16:26:46 -20.523544 0.1169 BFGS: 110 16:26:46 -20.524121 0.1000 BFGS: 111 16:26:46 -20.524606 0.0823 BFGS: 112 16:26:46 -20.524994 0.0637 BFGS: 113 16:26:46 -20.525282 0.0443 BFGS: 114 16:26:46 -20.525468 0.0240 BFGS: 115 16:26:46 -20.525547 0.0052 BFGS: 116 16:26:46 -20.525551 0.0045 BFGS: 117 16:26:46 -20.525553 0.0044 BFGS: 118 16:26:46 -20.525556 0.0061 BFGS: 119 16:26:46 -20.525559 0.0075 BFGS: 120 16:26:46 -20.525566 0.0106 BFGS: 121 16:26:46 -20.525584 0.0186 BFGS: 122 16:26:46 -20.525630 0.0334 BFGS: 123 16:26:46 -20.525740 0.0539 BFGS: 124 16:26:46 -20.525933 0.0688 BFGS: 125 16:26:46 -20.526177 0.0710 BFGS: 126 16:26:46 -20.526439 0.0618 BFGS: 127 16:26:46 -20.526673 0.0459 BFGS: 128 16:26:46 -20.526867 0.0265 BFGS: 129 16:26:46 -20.527003 0.0061 BFGS: 130 16:26:46 -20.527053 0.0085 BFGS: 131 16:26:46 -20.527056 0.0009 BFGS: 132 16:26:46 -20.527056 0.0025 BFGS: 133 16:26:46 -20.527056 0.0019 BFGS: 134 16:26:46 -20.527056 0.0006 BFGS: 135 16:26:46 -20.527056 0.0002 BFGS: 136 16:26:46 -20.527056 0.0001 BFGS: 137 16:26:46 -20.527056 0.0000 BFGS: 138 16:26:46 -20.527056 0.0000 BFGS: 139 16:26:46 -20.527056 0.0000 BFGS: 140 16:26:46 -20.527056 0.0000 BFGS: 141 16:26:46 -20.527056 0.0000 BFGS: 142 16:26:46 -20.527056 0.0000 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 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0