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 16:25:26 -287.280329 3.912026 BFGS: 1 16:25:26 -291.622912 2.717340 BFGS: 2 16:25:26 -294.646577 1.889754 BFGS: 3 16:25:26 -296.511357 1.846736 BFGS: 4 16:25:26 -297.624087 1.874289 BFGS: 5 16:25:26 -298.230870 1.854581 BFGS: 6 16:25:26 -298.649992 1.767729 BFGS: 7 16:25:26 -298.999186 1.659481 BFGS: 8 16:25:27 -299.308353 1.534656 BFGS: 9 16:25:27 -299.582305 1.406051 BFGS: 10 16:25:27 -299.818318 1.277420 BFGS: 11 16:25:27 -300.014188 1.154234 BFGS: 12 16:25:27 -300.170754 1.039172 BFGS: 13 16:25:27 -300.292453 0.934806 BFGS: 14 16:25:27 -300.386405 0.842608 BFGS: 15 16:25:27 -300.461032 0.763593 BFGS: 16 16:25:27 -300.524431 0.697967 BFGS: 17 16:25:27 -300.582921 0.645145 BFGS: 18 16:25:27 -300.640389 0.603933 BFGS: 19 16:25:27 -300.698619 0.572969 BFGS: 20 16:25:28 -300.757988 0.551010 BFGS: 21 16:25:28 -300.818011 0.536984 BFGS: 22 16:25:28 -300.877675 0.529922 BFGS: 23 16:25:28 -300.935652 0.528852 BFGS: 24 16:25:28 -300.990502 0.532703 BFGS: 25 16:25:28 -301.040900 0.540259 BFGS: 26 16:25:28 -301.085881 0.550142 BFGS: 27 16:25:28 -301.125040 0.560859 BFGS: 28 16:25:28 -301.158641 0.570890 BFGS: 29 16:25:28 -301.187556 0.578819 BFGS: 30 16:25:28 -301.213046 0.583512 BFGS: 31 16:25:28 -301.236430 0.584270 BFGS: 32 16:25:28 -301.258794 0.580886 BFGS: 33 16:25:28 -301.280859 0.573555 BFGS: 34 16:25:28 -301.303010 0.562699 BFGS: 35 16:25:28 -301.325394 0.548825 BFGS: 36 16:25:28 -301.348013 0.532435 BFGS: 37 16:25:28 -301.370791 0.513996 BFGS: 38 16:25:28 -301.393614 0.493928 BFGS: 39 16:25:28 -301.416359 0.472601 BFGS: 40 16:25:28 -301.438908 0.450341 BFGS: 41 16:25:28 -301.461156 0.427435 BFGS: 42 16:25:28 -301.483024 0.404128 BFGS: 43 16:25:28 -301.504453 0.380630 BFGS: 44 16:25:28 -301.525406 0.357117 BFGS: 45 16:25:28 -301.545868 0.333734 BFGS: 46 16:25:28 -301.565840 0.310596 BFGS: 47 16:25:28 -301.585335 0.287795 BFGS: 48 16:25:28 -301.604373 0.265401 BFGS: 49 16:25:28 -301.622981 0.243466 BFGS: 50 16:25:28 -301.641188 0.222030 BFGS: 51 16:25:28 -301.659023 0.223731 BFGS: 52 16:25:28 -301.676511 0.225530 BFGS: 53 16:25:28 -301.693677 0.226939 BFGS: 54 16:25:28 -301.710542 0.227957 BFGS: 55 16:25:28 -301.727121 0.228586 BFGS: 56 16:25:28 -301.743425 0.228824 BFGS: 57 16:25:29 -301.759463 0.228671 BFGS: 58 16:25:29 -301.775237 0.228126 BFGS: 59 16:25:29 -301.790746 0.227184 BFGS: 60 16:25:29 -301.805983 0.225841 BFGS: 61 16:25:29 -301.820938 0.224089 BFGS: 62 16:25:29 -301.835595 0.221919 BFGS: 63 16:25:29 -301.849934 0.219317 BFGS: 64 16:25:29 -301.863930 0.216268 BFGS: 65 16:25:29 -301.877553 0.212747 BFGS: 66 16:25:29 -301.890765 0.208728 BFGS: 67 16:25:29 -301.903522 0.204171 BFGS: 68 16:25:29 -301.915774 0.199028 BFGS: 69 16:25:29 -301.927458 0.193229 BFGS: 70 16:25:29 -301.938501 0.186679 BFGS: 71 16:25:29 -301.948813 0.179237 BFGS: 72 16:25:29 -301.958282 0.170674 BFGS: 73 16:25:30 -301.966766 0.160586 BFGS: 74 16:25:30 -301.974065 0.148084 BFGS: 75 16:25:30 -301.979819 0.130162 BFGS: 76 16:25:30 -301.982323 0.121319 BFGS: 77 16:25:30 -301.987063 0.106742 BFGS: 78 16:25:30 -301.990069 0.101387 BFGS: 79 16:25:30 -301.992543 0.100546 BFGS: 80 16:25:30 -301.994965 0.102505 BFGS: 81 16:25:30 -301.998053 0.106190 BFGS: 82 16:25:30 -302.004123 0.111039 BFGS: 83 16:25:30 -302.014461 0.114119 BFGS: 84 16:25:30 -302.024206 0.113538 BFGS: 85 16:25:30 -302.033954 0.110835 BFGS: 86 16:25:30 -302.043652 0.106708 BFGS: 87 16:25:30 -302.053160 0.101545 BFGS: 88 16:25:30 -302.062337 0.095614 BFGS: 89 16:25:30 -302.071059 0.089110 BFGS: 90 16:25:30 -302.079231 0.082186 BFGS: 91 16:25:30 -302.086780 0.074957 BFGS: 92 16:25:31 -302.093655 0.067509 BFGS: 93 16:25:31 -302.099824 0.059910 BFGS: 94 16:25:31 -302.105261 0.052209 BFGS: 95 16:25:31 -302.109956 0.044443 BFGS: 96 16:25:31 -302.113898 0.036643 BFGS: 97 16:25:31 -302.117087 0.028830 BFGS: 98 16:25:31 -302.119520 0.021026 BFGS: 99 16:25:31 -302.121202 0.013252 BFGS: 100 16:25:32 -302.122136 0.005535 BFGS: 101 16:25:32 -302.122351 0.001374 BFGS: 102 16:25:32 -302.122351 0.000922 BFGS: 103 16:25:32 -302.122352 0.000282 BFGS: 104 16:25:32 -302.122352 0.000201 BFGS: 105 16:25:32 -302.122352 0.000037 BFGS: 106 16:25:32 -302.122352 0.000021 BFGS: 107 16:25:32 -302.122352 0.000006 BFGS: 108 16:25:32 -302.122352 0.000004 BFGS: 109 16:25:32 -302.122352 0.000002 BFGS: 110 16:25:32 -302.122352 0.000001 BFGS: 111 16:25:32 -302.122352 0.000000 BFGS: 112 16:25:32 -302.122352 0.000000 BFGS: 113 16:25:32 -302.122352 0.000000 Minimization converged after 113 steps. Maximum force component: 5.261322388178118e-09 eV/Angstrom Maximum stress component: 1.3194441890308373e-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 0.00000000e+00] [7.46980677e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 2.53019323e-01 0.00000000e+00] [0.00000000e+00 7.46980677e-01 3.24835939e-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([[10.97372888987436, 1.1505296579531617e-36, 1.5505251741342978e-38], [-1.59696307050435e-36, 10.973728889874378, -5.9698036317791875e-18], [1.7061714532963626e-37, -2.6028630391269876e-18, 5.573195363745557]]) forces = [[-1.08209321e-30 1.08209321e-30 -5.88668087e-49] [ 1.35261652e-31 -6.25585139e-31 -1.64867848e-30] [ 5.41046607e-31 -2.16418643e-30 -2.19823797e-30] [-5.41046607e-31 -5.67254917e-68 -7.64467933e-70] [-2.16418643e-30 -2.26901967e-67 -3.05787173e-69] [-2.16418643e-30 -1.08209321e-30 -5.49559492e-31] [ 1.08209321e-30 -2.16418643e-30 8.24339239e-31] [-1.21735486e-30 1.75840147e-30 -5.49559492e-31] [-4.63048066e-09 4.32837285e-30 2.74779746e-30] [ 4.63048066e-09 -1.62313982e-30 8.24339239e-31] [ 1.08209321e-30 -4.63048066e-09 2.51902161e-27] [-6.73855413e-46 4.63048066e-09 -2.51799119e-27] [ 4.63048066e-09 -4.32837285e-30 -2.19823797e-30] [-4.63048066e-09 2.16418643e-30 -1.09911898e-30] [-2.16418643e-30 4.63048066e-09 -2.51902161e-27] [ 6.73855413e-46 -4.63048066e-09 2.51792250e-27] [ 1.03386558e-09 -4.79871441e-10 -7.69525616e-10] [-1.03386558e-09 4.79871441e-10 -7.69525616e-10] [ 4.79871441e-10 1.03386558e-09 -7.69525616e-10] [-4.79871441e-10 -1.03386558e-09 -7.69525616e-10] [-1.03386558e-09 -4.79871441e-10 7.69525616e-10] [ 1.03386558e-09 4.79871441e-10 7.69525616e-10] [-4.79871441e-10 1.03386558e-09 7.69525616e-10] [ 4.79871441e-10 -1.03386558e-09 7.69525616e-10] [-1.03386558e-09 4.79871441e-10 7.69525616e-10] [ 1.03386558e-09 -4.79871441e-10 7.69525616e-10] [-4.79871441e-10 -1.03386558e-09 7.69525616e-10] [ 4.79871441e-10 1.03386558e-09 7.69525616e-10] [ 1.03386558e-09 4.79871441e-10 -7.69525616e-10] [-1.03386558e-09 -4.79871441e-10 -7.69525616e-10] [ 4.79871441e-10 -1.03386558e-09 -7.69525616e-10] [-4.79871441e-10 1.03386558e-09 -7.69525616e-10] [ 5.26132239e-09 -3.12437233e-09 -2.89794955e-09] [-5.26132239e-09 3.12437233e-09 -2.89794955e-09] [ 3.12437233e-09 5.26132239e-09 -2.89794955e-09] [-3.12437233e-09 -5.26132239e-09 -2.89794955e-09] [-5.26132239e-09 -3.12437233e-09 2.89794955e-09] [ 5.26132239e-09 3.12437233e-09 2.89794955e-09] [-3.12437233e-09 5.26132239e-09 2.89794955e-09] [ 3.12437233e-09 -5.26132239e-09 2.89794955e-09] [-5.26132239e-09 3.12437233e-09 2.89794955e-09] [ 5.26132239e-09 -3.12437233e-09 2.89794955e-09] [-3.12437233e-09 -5.26132239e-09 2.89794955e-09] [ 3.12437233e-09 5.26132239e-09 2.89794955e-09] [ 5.26132239e-09 3.12437233e-09 -2.89794955e-09] [-5.26132239e-09 -3.12437233e-09 -2.89794955e-09] [ 3.12437233e-09 -5.26132239e-09 -2.89794955e-09] [-3.12437233e-09 5.26132239e-09 -2.89794955e-09]] stress = [-4.73623733e-11 -4.73623733e-11 1.31944419e-10 -4.95986665e-27 2.39479718e-48 -2.23145842e-64] energy per atom = -6.294215665814292 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0