element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_121_fij_j Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2332', '0.89951479', '0.71687036', '0.35495678', '0.27080158', '0.56980927', '0.82271627', '0.80791471', '0.43718971', '0.79500142', '0.68171618'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.71687036 0. 0. ] [0.35495678 0.35495678 0.27080158] [0.56980927 0.82271627 0.80791471] [0.43718971 0.79500142 0.68171618]] spacegroup = 121 cell = [[9.2332, 0, 0], [0, 9.2332, 0], [0, 0, 8.3054]] ========================================= Step Time Energy fmax BFGS: 0 18:07:59 -314.074465 2.7405 BFGS: 1 18:07:59 -310.701571 4.2871 BFGS: 2 18:07:59 -313.266487 10.9655 BFGS: 3 18:07:59 -311.953773 13.0762 BFGS: 4 18:07:59 -313.540310 2.7539 BFGS: 5 18:07:59 -314.359269 1.0883 BFGS: 6 18:07:59 -314.523711 0.3480 BFGS: 7 18:07:59 -314.538880 0.3293 BFGS: 8 18:07:59 -314.559399 0.3412 BFGS: 9 18:07:59 -314.586762 0.3581 BFGS: 10 18:07:59 -314.602922 0.3517 BFGS: 11 18:07:59 -314.637225 0.3462 BFGS: 12 18:07:59 -314.670370 0.3201 BFGS: 13 18:07:59 -314.704665 0.2987 BFGS: 14 18:07:59 -314.738277 0.3021 BFGS: 15 18:07:59 -314.771858 0.2916 BFGS: 16 18:07:59 -314.803665 0.2761 BFGS: 17 18:07:59 -314.834248 0.2504 BFGS: 18 18:07:59 -314.862782 0.2231 BFGS: 19 18:08:00 -314.889835 0.2001 BFGS: 20 18:08:00 -314.915102 0.2078 BFGS: 21 18:08:00 -314.939161 0.2171 BFGS: 22 18:08:00 -314.961773 0.2253 BFGS: 23 18:08:00 -314.983607 0.2302 BFGS: 24 18:08:00 -315.003832 0.2287 BFGS: 25 18:08:00 -315.022959 0.2183 BFGS: 26 18:08:00 -315.039238 0.1945 BFGS: 27 18:08:00 -315.053723 0.3502 BFGS: 28 18:08:00 -315.063320 0.1314 BFGS: 29 18:08:00 -315.075412 0.2132 BFGS: 30 18:08:00 -315.087318 0.1764 BFGS: 31 18:08:00 -315.101218 0.1885 BFGS: 32 18:08:00 -315.120453 0.2025 BFGS: 33 18:08:00 -315.133069 0.2058 BFGS: 34 18:08:00 -315.143080 0.2067 BFGS: 35 18:08:00 -315.150958 0.2051 BFGS: 36 18:08:00 -315.156711 0.2016 BFGS: 37 18:08:00 -315.160736 0.1951 BFGS: 38 18:08:00 -315.163522 0.1873 BFGS: 39 18:08:00 -315.168067 0.1746 BFGS: 40 18:08:00 -315.173524 0.1606 BFGS: 41 18:08:01 -315.179831 0.1461 BFGS: 42 18:08:01 -315.186774 0.1411 BFGS: 43 18:08:01 -315.194105 0.1421 BFGS: 44 18:08:01 -315.201567 0.1404 BFGS: 45 18:08:01 -315.208922 0.1364 BFGS: 46 18:08:01 -315.215974 0.1307 BFGS: 47 18:08:01 -315.222586 0.1237 BFGS: 48 18:08:01 -315.228684 0.1158 BFGS: 49 18:08:01 -315.234264 0.1073 BFGS: 50 18:08:01 -315.239371 0.0986 BFGS: 51 18:08:01 -315.244094 0.0948 BFGS: 52 18:08:01 -315.248545 0.0979 BFGS: 53 18:08:01 -315.252839 0.1070 BFGS: 54 18:08:01 -315.257083 0.1151 BFGS: 55 18:08:01 -315.261364 0.1222 BFGS: 56 18:08:01 -315.265745 0.1284 BFGS: 57 18:08:01 -315.270268 0.1336 BFGS: 58 18:08:01 -315.274960 0.1380 BFGS: 59 18:08:01 -315.279830 0.1416 BFGS: 60 18:08:01 -315.284881 0.1445 BFGS: 61 18:08:01 -315.290108 0.1466 BFGS: 62 18:08:02 -315.295503 0.1481 BFGS: 63 18:08:02 -315.301054 0.1489 BFGS: 64 18:08:02 -315.306748 0.1492 BFGS: 65 18:08:02 -315.312569 0.1488 BFGS: 66 18:08:02 -315.318501 0.1479 BFGS: 67 18:08:02 -315.324526 0.1464 BFGS: 68 18:08:02 -315.330624 0.1443 BFGS: 69 18:08:02 -315.336776 0.1417 BFGS: 70 18:08:02 -315.342958 0.1385 BFGS: 71 18:08:02 -315.349146 0.1347 BFGS: 72 18:08:02 -315.355313 0.1303 BFGS: 73 18:08:02 -315.361431 0.1253 BFGS: 74 18:08:02 -315.367467 0.1196 BFGS: 75 18:08:02 -315.373384 0.1132 BFGS: 76 18:08:02 -315.379143 0.1061 BFGS: 77 18:08:02 -315.384695 0.0981 BFGS: 78 18:08:02 -315.389988 0.0892 BFGS: 79 18:08:02 -315.394955 0.0793 BFGS: 80 18:08:02 -315.399518 0.0685 BFGS: 81 18:08:02 -315.403573 0.0597 BFGS: 82 18:08:02 -315.406976 0.0486 BFGS: 83 18:08:03 -315.409490 0.0333 BFGS: 84 18:08:03 -315.410497 0.0178 BFGS: 85 18:08:03 -315.410875 0.0118 BFGS: 86 18:08:03 -315.411609 0.0037 BFGS: 87 18:08:03 -315.411694 0.0023 BFGS: 88 18:08:03 -315.411688 0.0008 BFGS: 89 18:08:03 -315.411682 0.0006 BFGS: 90 18:08:03 -315.411674 0.0005 BFGS: 91 18:08:03 -315.411671 0.0005 BFGS: 92 18:08:03 -315.411673 0.0003 BFGS: 93 18:08:03 -315.411674 0.0002 BFGS: 94 18:08:03 -315.411674 0.0001 BFGS: 95 18:08:03 -315.411674 0.0000 BFGS: 96 18:08:03 -315.411674 0.0000 BFGS: 97 18:08:03 -315.411674 0.0000 BFGS: 98 18:08:03 -315.411674 0.0000 BFGS: 99 18:08:03 -315.411674 0.0000 BFGS: 100 18:08:03 -315.411674 0.0000 BFGS: 101 18:08:03 -315.411674 0.0000 BFGS: 102 18:08:03 -315.411674 0.0000 BFGS: 103 18:08:03 -315.411674 0.0000 BFGS: 104 18:08:03 -315.411674 0.0000 BFGS: 105 18:08:04 -315.411674 0.0000 BFGS: 106 18:08:04 -315.411674 0.0000 BFGS: 107 18:08:04 -315.411674 0.0000 Minimization converged after 107 steps. Maximum force component: 7.344325056677271e-09 eV/Angstrom Maximum stress component: 3.731248136064005e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.45905154e-01 0.00000000e+00 8.39321334e-36] [2.54094846e-01 0.00000000e+00 1.35416487e-34] [1.00000000e+00 2.54094846e-01 0.00000000e+00] [1.00000000e+00 7.45905154e-01 0.00000000e+00] [2.45905154e-01 5.00000000e-01 5.00000000e-01] [7.54094846e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.54094846e-01 5.00000000e-01] [5.00000000e-01 2.45905154e-01 5.00000000e-01] [3.50981496e-01 3.50981496e-01 2.36428693e-01] [6.49018504e-01 6.49018504e-01 2.36428693e-01] [3.50981496e-01 6.49018504e-01 7.63571307e-01] [6.49018504e-01 3.50981496e-01 7.63571307e-01] [8.50981496e-01 8.50981496e-01 7.36428693e-01] [1.49018504e-01 1.49018504e-01 7.36428693e-01] [8.50981496e-01 1.49018504e-01 2.63571307e-01] [1.49018504e-01 8.50981496e-01 2.63571307e-01] [5.73293865e-01 8.29471793e-01 8.17987842e-01] [4.26706135e-01 1.70528207e-01 8.17987842e-01] [8.29471793e-01 4.26706135e-01 1.82012158e-01] [1.70528207e-01 5.73293865e-01 1.82012158e-01] [4.26706135e-01 8.29471793e-01 1.82012158e-01] [5.73293865e-01 1.70528207e-01 1.82012158e-01] [1.70528207e-01 4.26706135e-01 8.17987842e-01] [8.29471793e-01 5.73293865e-01 8.17987842e-01] [7.32938653e-02 3.29471793e-01 3.17987842e-01] [9.26706135e-01 6.70528207e-01 3.17987842e-01] [3.29471793e-01 9.26706135e-01 6.82012158e-01] [6.70528207e-01 7.32938653e-02 6.82012158e-01] [9.26706135e-01 3.29471793e-01 6.82012158e-01] [7.32938653e-02 6.70528207e-01 6.82012158e-01] [6.70528207e-01 9.26706135e-01 3.17987842e-01] [3.29471793e-01 7.32938653e-02 3.17987842e-01] [4.39694476e-01 7.89852531e-01 6.91047746e-01] [5.60305524e-01 2.10147469e-01 6.91047746e-01] [7.89852531e-01 5.60305524e-01 3.08952254e-01] [2.10147469e-01 4.39694476e-01 3.08952254e-01] [5.60305524e-01 7.89852531e-01 3.08952254e-01] [4.39694476e-01 2.10147469e-01 3.08952254e-01] [2.10147469e-01 5.60305524e-01 6.91047746e-01] [7.89852531e-01 4.39694476e-01 6.91047746e-01] [9.39694476e-01 2.89852531e-01 1.91047746e-01] [6.03055236e-02 7.10147469e-01 1.91047746e-01] [2.89852531e-01 6.03055236e-02 8.08952254e-01] [7.10147469e-01 9.39694476e-01 8.08952254e-01] [6.03055236e-02 2.89852531e-01 8.08952254e-01] [9.39694476e-01 7.10147469e-01 8.08952254e-01] [7.10147469e-01 6.03055236e-02 1.91047746e-01] [2.89852531e-01 9.39694476e-01 1.91047746e-01]] cellpar = Cell([[9.117952850949067, 2.9657428222556342e-36, 3.411593171197593e-38], [3.416539440243517e-36, 9.117952850949068, -2.7162125435405755e-18], [-6.655862405490705e-37, -2.6012332649307126e-18, 7.713403119310826]]) forces = [[-2.87974172e-10 -9.36676627e-47 -1.07749046e-48] [ 2.87974172e-10 -1.57342424e-30 1.52120054e-30] [ 1.07905265e-46 2.87974172e-10 -8.57866968e-29] [-1.79819913e-30 -2.87974172e-10 8.65472971e-29] [-2.87974172e-10 4.49549784e-31 -1.21141007e-48] [ 2.87974172e-10 -8.99099567e-31 3.04240108e-30] [-8.99099567e-31 2.87974172e-10 -8.57866968e-29] [ 1.79819913e-30 -2.87974172e-10 8.57866968e-29] [ 8.15459476e-10 8.15459476e-10 2.59316494e-09] [-8.15459476e-10 -8.15459476e-10 2.59316494e-09] [ 8.15459476e-10 -8.15459476e-10 -2.59316494e-09] [-8.15459476e-10 8.15459476e-10 -2.59316494e-09] [ 8.15459476e-10 8.15459476e-10 2.59316494e-09] [-8.15459476e-10 -8.15459476e-10 2.59316494e-09] [ 8.15459476e-10 -8.15459476e-10 -2.59316494e-09] [-8.15459476e-10 8.15459476e-10 -2.59316494e-09] [-1.26824042e-09 5.46530729e-09 -7.34432506e-09] [ 1.26824042e-09 -5.46530729e-09 -7.34432506e-09] [ 5.46530729e-09 1.26824042e-09 7.34432506e-09] [-5.46530729e-09 -1.26824042e-09 7.34432506e-09] [ 1.26824042e-09 5.46530729e-09 7.34432506e-09] [-1.26824042e-09 -5.46530729e-09 7.34432506e-09] [-5.46530729e-09 1.26824042e-09 -7.34432506e-09] [ 5.46530729e-09 -1.26824042e-09 -7.34432506e-09] [-1.26824042e-09 5.46530729e-09 -7.34432506e-09] [ 1.26824042e-09 -5.46530729e-09 -7.34432506e-09] [ 5.46530729e-09 1.26824042e-09 7.34432506e-09] [-5.46530729e-09 -1.26824042e-09 7.34432506e-09] [ 1.26824042e-09 5.46530729e-09 7.34432506e-09] [-1.26824042e-09 -5.46530729e-09 7.34432506e-09] [-5.46530729e-09 1.26824042e-09 -7.34432506e-09] [ 5.46530729e-09 -1.26824042e-09 -7.34432506e-09] [-1.77540524e-10 2.41736404e-09 3.41303018e-10] [ 1.77540524e-10 -2.41736404e-09 3.41303018e-10] [ 2.41736404e-09 1.77540524e-10 -3.41303018e-10] [-2.41736404e-09 -1.77540524e-10 -3.41303018e-10] [ 1.77540524e-10 2.41736404e-09 -3.41303018e-10] [-1.77540524e-10 -2.41736404e-09 -3.41303018e-10] [-2.41736404e-09 1.77540524e-10 3.41303018e-10] [ 2.41736404e-09 -1.77540524e-10 3.41303018e-10] [-1.77540524e-10 2.41736404e-09 3.41303018e-10] [ 1.77540524e-10 -2.41736404e-09 3.41303018e-10] [ 2.41736404e-09 1.77540524e-10 -3.41303018e-10] [-2.41736404e-09 -1.77540524e-10 -3.41303018e-10] [ 1.77540524e-10 2.41736404e-09 -3.41303018e-10] [-1.77540524e-10 -2.41736404e-09 -3.41303018e-10] [-2.41736404e-09 1.77540524e-10 3.41303018e-10] [ 2.41736404e-09 -1.77540524e-10 3.41303018e-10]] stress = [ 2.07661948e-10 2.07661948e-10 3.73124814e-10 4.03189626e-27 -2.24329846e-32 -4.78771032e-49] energy per atom = -6.475069922021235 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0