element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_126_fik_k Parameter names: ['a', 'c/a', 'x2', '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: ['11.2802', '0.45787309', '0.48190928', '0.11664651', '0.84097387', '0.15112788', '0.056886411', '0.86952041', '0.87299833'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.23190928 0. 0. ] [0.86664651 0.59097387 0.90112788] [0.80688641 0.61952041 0.62299833]] spacegroup = 126 cell = [[11.2802, 0, 0], [0, 11.2802, 0], [0, 0, 5.1649]] ========================================= Step Time Energy fmax BFGS: 0 15:42:28 -287.280329 3.9120 BFGS: 1 15:42:28 -291.622912 2.7173 BFGS: 2 15:42:28 -294.646577 1.8898 BFGS: 3 15:42:28 -296.511357 1.8467 BFGS: 4 15:42:28 -297.624087 1.8743 BFGS: 5 15:42:29 -298.230870 1.8546 BFGS: 6 15:42:29 -298.649992 1.7677 BFGS: 7 15:42:31 -298.999186 1.6595 BFGS: 8 15:42:33 -299.308353 1.5347 BFGS: 9 15:42:34 -299.582305 1.4061 BFGS: 10 15:42:34 -299.818318 1.2774 BFGS: 11 15:42:36 -300.014188 1.1542 BFGS: 12 15:42:39 -300.170754 1.0392 BFGS: 13 15:42:43 -300.292453 0.9348 BFGS: 14 15:42:46 -300.386405 0.8426 BFGS: 15 15:42:49 -300.461032 0.7636 BFGS: 16 15:42:51 -300.524431 0.6980 BFGS: 17 15:42:51 -300.582921 0.6451 BFGS: 18 15:42:52 -300.640389 0.6039 BFGS: 19 15:42:53 -300.698619 0.5730 BFGS: 20 15:42:56 -300.757988 0.5510 BFGS: 21 15:42:57 -300.818011 0.5370 BFGS: 22 15:42:58 -300.877675 0.5299 BFGS: 23 15:42:59 -300.935652 0.5289 BFGS: 24 15:43:00 -300.990502 0.5327 BFGS: 25 15:43:02 -301.040900 0.5403 BFGS: 26 15:43:02 -301.085881 0.5501 BFGS: 27 15:43:04 -301.125040 0.5609 BFGS: 28 15:43:07 -301.158641 0.5709 BFGS: 29 15:43:09 -301.187556 0.5788 BFGS: 30 15:43:10 -301.213046 0.5835 BFGS: 31 15:43:12 -301.236430 0.5843 BFGS: 32 15:43:13 -301.258794 0.5809 BFGS: 33 15:43:14 -301.280859 0.5736 BFGS: 34 15:43:15 -301.303010 0.5627 BFGS: 35 15:43:17 -301.325394 0.5488 BFGS: 36 15:43:18 -301.348013 0.5324 BFGS: 37 15:43:20 -301.370791 0.5140 BFGS: 38 15:43:22 -301.393614 0.4939 BFGS: 39 15:43:25 -301.416359 0.4726 BFGS: 40 15:43:26 -301.438908 0.4503 BFGS: 41 15:43:28 -301.461156 0.4274 BFGS: 42 15:43:29 -301.483024 0.4041 BFGS: 43 15:43:30 -301.504453 0.3806 BFGS: 44 15:43:31 -301.525406 0.3571 BFGS: 45 15:43:33 -301.545868 0.3337 BFGS: 46 15:43:34 -301.565840 0.3106 BFGS: 47 15:43:35 -301.585335 0.2878 BFGS: 48 15:43:35 -301.604373 0.2654 BFGS: 49 15:43:36 -301.622981 0.2435 BFGS: 50 15:43:38 -301.641188 0.2220 BFGS: 51 15:43:39 -301.659023 0.2237 BFGS: 52 15:43:41 -301.676511 0.2255 BFGS: 53 15:43:42 -301.693677 0.2269 BFGS: 54 15:43:45 -301.710542 0.2280 BFGS: 55 15:43:47 -301.727121 0.2286 BFGS: 56 15:43:47 -301.743425 0.2288 BFGS: 57 15:43:47 -301.759463 0.2287 BFGS: 58 15:43:49 -301.775237 0.2281 BFGS: 59 15:43:50 -301.790746 0.2272 BFGS: 60 15:43:50 -301.805983 0.2258 BFGS: 61 15:43:50 -301.820938 0.2241 BFGS: 62 15:43:51 -301.835595 0.2219 BFGS: 63 15:43:51 -301.849934 0.2193 BFGS: 64 15:43:52 -301.863930 0.2163 BFGS: 65 15:43:52 -301.877553 0.2127 BFGS: 66 15:43:54 -301.890765 0.2087 BFGS: 67 15:43:55 -301.903522 0.2042 BFGS: 68 15:43:56 -301.915774 0.1990 BFGS: 69 15:43:58 -301.927458 0.1932 BFGS: 70 15:43:59 -301.938501 0.1867 BFGS: 71 15:43:59 -301.948813 0.1792 BFGS: 72 15:44:00 -301.958282 0.1707 BFGS: 73 15:44:02 -301.966766 0.1606 BFGS: 74 15:44:04 -301.974065 0.1481 BFGS: 75 15:44:06 -301.979819 0.1302 BFGS: 76 15:44:08 -301.982323 0.1213 BFGS: 77 15:44:11 -301.987063 0.1067 BFGS: 78 15:44:13 -301.990069 0.1014 BFGS: 79 15:44:13 -301.992543 0.1005 BFGS: 80 15:44:14 -301.994965 0.1025 BFGS: 81 15:44:15 -301.998053 0.1062 BFGS: 82 15:44:16 -302.004123 0.1110 BFGS: 83 15:44:16 -302.014461 0.1141 BFGS: 84 15:44:17 -302.024206 0.1135 BFGS: 85 15:44:18 -302.033954 0.1108 BFGS: 86 15:44:19 -302.043652 0.1067 BFGS: 87 15:44:21 -302.053160 0.1015 BFGS: 88 15:44:23 -302.062337 0.0956 BFGS: 89 15:44:24 -302.071059 0.0891 BFGS: 90 15:44:24 -302.079231 0.0822 BFGS: 91 15:44:25 -302.086780 0.0750 BFGS: 92 15:44:26 -302.093655 0.0675 BFGS: 93 15:44:26 -302.099824 0.0599 BFGS: 94 15:44:27 -302.105261 0.0522 BFGS: 95 15:44:29 -302.109956 0.0444 BFGS: 96 15:44:30 -302.113898 0.0366 BFGS: 97 15:44:30 -302.117087 0.0288 BFGS: 98 15:44:31 -302.119520 0.0210 BFGS: 99 15:44:32 -302.121202 0.0133 BFGS: 100 15:44:32 -302.122136 0.0055 BFGS: 101 15:44:33 -302.122351 0.0014 BFGS: 102 15:44:33 -302.122351 0.0009 BFGS: 103 15:44:34 -302.122352 0.0003 BFGS: 104 15:44:34 -302.122352 0.0002 BFGS: 105 15:44:34 -302.122352 0.0000 BFGS: 106 15:44:35 -302.122352 0.0000 BFGS: 107 15:44:36 -302.122352 0.0000 BFGS: 108 15:44:36 -302.122352 0.0000 BFGS: 109 15:44:36 -302.122352 0.0000 BFGS: 110 15:44:37 -302.122352 0.0000 BFGS: 111 15:44:39 -302.122352 0.0000 BFGS: 112 15:44:41 -302.122352 0.0000 BFGS: 113 15:44:41 -302.122352 0.0000 Minimization converged after 113 steps. Maximum force component: 5.261325581858252e-09 eV/Angstrom Maximum stress component: 1.3194546901219697e-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 = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.53019323e-01 0.00000000e+00 3.54399792e-32] [7.46980677e-01 0.00000000e+00 0.00000000e+00] [1.67350805e-33 2.53019323e-01 0.00000000e+00] [1.67199457e-33 7.46980677e-01 3.24490369e-32] [2.46980677e-01 5.00000000e-01 5.00000000e-01] [7.53019323e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.46980677e-01 5.00000000e-01] [5.00000000e-01 7.53019323e-01 5.00000000e-01] [8.51356021e-01 5.99882279e-01 9.42584491e-01] [1.48643979e-01 4.00117721e-01 9.42584491e-01] [4.00117721e-01 8.51356021e-01 9.42584491e-01] [5.99882279e-01 1.48643979e-01 9.42584491e-01] [1.48643979e-01 5.99882279e-01 5.74155093e-02] [8.51356021e-01 4.00117721e-01 5.74155093e-02] [5.99882279e-01 8.51356021e-01 5.74155093e-02] [4.00117721e-01 1.48643979e-01 5.74155093e-02] [6.48643979e-01 9.00117721e-01 5.57415509e-01] [3.51356021e-01 9.98822794e-02 5.57415509e-01] [9.98822794e-02 6.48643979e-01 5.57415509e-01] [9.00117721e-01 3.51356021e-01 5.57415509e-01] [3.51356021e-01 9.00117721e-01 4.42584491e-01] [6.48643979e-01 9.98822794e-02 4.42584491e-01] [9.00117721e-01 6.48643979e-01 4.42584491e-01] [9.98822794e-02 3.51356021e-01 4.42584491e-01] [8.06961801e-01 6.14824360e-01 6.63702073e-01] [1.93038199e-01 3.85175640e-01 6.63702073e-01] [3.85175640e-01 8.06961801e-01 6.63702073e-01] [6.14824360e-01 1.93038199e-01 6.63702073e-01] [1.93038199e-01 6.14824360e-01 3.36297927e-01] [8.06961801e-01 3.85175640e-01 3.36297927e-01] [6.14824360e-01 8.06961801e-01 3.36297927e-01] [3.85175640e-01 1.93038199e-01 3.36297927e-01] [6.93038199e-01 8.85175640e-01 8.36297927e-01] [3.06961801e-01 1.14824360e-01 8.36297927e-01] [1.14824360e-01 6.93038199e-01 8.36297927e-01] [8.85175640e-01 3.06961801e-01 8.36297927e-01] [3.06961801e-01 8.85175640e-01 1.63702073e-01] [6.93038199e-01 1.14824360e-01 1.63702073e-01] [8.85175640e-01 6.93038199e-01 1.63702073e-01] [1.14824360e-01 3.06961801e-01 1.63702073e-01]] cellpar = Cell([[10.973728889874385, -3.8860378171286615e-36, -1.7380746527371397e-38], [4.537732359727642e-36, 10.97372888987435, 1.3597234881112748e-18], [-1.912547700406219e-37, 6.282166005423989e-19, 5.573195363745558]]) forces = [[-1.08209321e-30 -1.08209321e-30 -2.19823797e-30] [-7.57465249e-30 3.78732625e-30 -3.84691645e-30] [-2.70523303e-30 2.90812551e-30 -1.98356629e-30] [ 1.08209321e-30 4.32837285e-30 -1.09911898e-30] [ 5.41046607e-31 -4.86941946e-30 -6.86949366e-31] [-1.46082584e-29 -5.41046607e-31 -5.49559492e-31] [-8.11569910e-31 -8.04806827e-30 -1.61433101e-30] [-3.24627964e-30 6.49255928e-30 -1.64867848e-30] [-4.63046654e-09 1.08209321e-30 -1.64867848e-30] [ 4.63046654e-09 1.08209321e-30 1.09911898e-30] [-1.08209321e-30 -4.63046654e-09 -5.73747920e-28] [-6.76308258e-31 4.63046654e-09 5.72923580e-28] [ 4.63046654e-09 -5.41046607e-31 -8.24339239e-31] [-4.63046654e-09 -3.24627964e-30 1.09911898e-30] [ 5.41046607e-31 4.63046654e-09 5.74297479e-28] [ 5.41046607e-31 -4.63046654e-09 -5.74709649e-28] [ 1.03385958e-09 -4.79868690e-10 -7.69557789e-10] [-1.03385958e-09 4.79868690e-10 -7.69557789e-10] [ 4.79868690e-10 1.03385958e-09 -7.69557789e-10] [-4.79868690e-10 -1.03385958e-09 -7.69557789e-10] [-1.03385958e-09 -4.79868690e-10 7.69557789e-10] [ 1.03385958e-09 4.79868690e-10 7.69557789e-10] [-4.79868690e-10 1.03385958e-09 7.69557789e-10] [ 4.79868690e-10 -1.03385958e-09 7.69557789e-10] [-1.03385958e-09 4.79868690e-10 7.69557789e-10] [ 1.03385958e-09 -4.79868690e-10 7.69557789e-10] [-4.79868690e-10 -1.03385958e-09 7.69557789e-10] [ 4.79868690e-10 1.03385958e-09 7.69557789e-10] [ 1.03385958e-09 4.79868690e-10 -7.69557789e-10] [-1.03385958e-09 -4.79868690e-10 -7.69557789e-10] [ 4.79868690e-10 -1.03385958e-09 -7.69557789e-10] [-4.79868690e-10 1.03385958e-09 -7.69557789e-10] [ 5.26132558e-09 -3.12435590e-09 -2.89789936e-09] [-5.26132558e-09 3.12435590e-09 -2.89789936e-09] [ 3.12435590e-09 5.26132558e-09 -2.89789936e-09] [-3.12435590e-09 -5.26132558e-09 -2.89789936e-09] [-5.26132558e-09 -3.12435590e-09 2.89789936e-09] [ 5.26132558e-09 3.12435590e-09 2.89789936e-09] [-3.12435590e-09 5.26132558e-09 2.89789936e-09] [ 3.12435590e-09 -5.26132558e-09 2.89789936e-09] [-5.26132558e-09 3.12435590e-09 2.89789936e-09] [ 5.26132558e-09 -3.12435590e-09 2.89789936e-09] [-3.12435590e-09 -5.26132558e-09 2.89789936e-09] [ 3.12435590e-09 5.26132558e-09 2.89789936e-09] [ 5.26132558e-09 3.12435590e-09 -2.89789936e-09] [-5.26132558e-09 -3.12435590e-09 -2.89789936e-09] [ 3.12435590e-09 -5.26132558e-09 -2.89789936e-09] [-3.12435590e-09 5.26132558e-09 -2.89789936e-09]] stress = [-4.73623382e-11 -4.73623382e-11 1.31945469e-10 4.18721888e-27 3.22464528e-33 1.34956945e-49] energy per atom = -6.294215665814296 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0