element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_63_defg_h Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'z3', 'x4', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6444', '1.0811766', '0.93911493', '0.21216613', '0.8413267', '0.452511', '0.19886684', '0.87098576', '0.83557118', '0.13445924', '0.57489414'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.21216613 0. 0. ] [0. 0.8413267 0.452511 ] [0.19886684 0.87098576 0.25 ] [0.83557118 0.13445924 0.57489414]] spacegroup = 63 cell = [[9.6444, 0, 0], [0, 10.4273, 0], [0, 0, 9.0572]] ========================================= Step Time Energy fmax BFGS: 0 10:09:16 -315.245002 0.8677 BFGS: 1 10:09:16 -315.469554 1.1535 BFGS: 2 10:09:16 -315.876519 0.5366 BFGS: 3 10:09:16 -316.036591 0.4611 BFGS: 4 10:09:16 -316.063797 0.4436 BFGS: 5 10:09:16 -316.091000 0.4675 BFGS: 6 10:09:16 -316.144988 0.4746 BFGS: 7 10:09:16 -316.202926 0.4616 BFGS: 8 10:09:16 -316.261732 0.5258 BFGS: 9 10:09:16 -316.322902 0.5655 BFGS: 10 10:09:16 -316.385480 0.5794 BFGS: 11 10:09:16 -316.448133 0.5777 BFGS: 12 10:09:16 -316.509924 0.5635 BFGS: 13 10:09:16 -316.570069 0.5392 BFGS: 14 10:09:16 -316.627998 0.5063 BFGS: 15 10:09:16 -316.683399 0.4648 BFGS: 16 10:09:16 -316.736303 0.4167 BFGS: 17 10:09:16 -316.787340 0.3705 BFGS: 18 10:09:16 -316.837478 0.3647 BFGS: 19 10:09:16 -316.886432 0.4304 BFGS: 20 10:09:16 -316.933526 0.5701 BFGS: 21 10:09:16 -316.979330 0.7850 BFGS: 22 10:09:16 -317.029421 0.8537 BFGS: 23 10:09:16 -317.076343 0.8846 BFGS: 24 10:09:16 -317.120965 0.7527 BFGS: 25 10:09:16 -317.156889 0.7396 BFGS: 26 10:09:17 -317.189299 0.5185 BFGS: 27 10:09:17 -317.212925 0.4940 BFGS: 28 10:09:17 -317.233341 0.3242 BFGS: 29 10:09:17 -317.246115 0.3326 BFGS: 30 10:09:17 -317.257112 0.3156 BFGS: 31 10:09:17 -317.269489 0.3062 BFGS: 32 10:09:17 -317.284715 0.4098 BFGS: 33 10:09:17 -317.302275 0.4421 BFGS: 34 10:09:17 -317.321279 0.3604 BFGS: 35 10:09:17 -317.338412 0.2780 BFGS: 36 10:09:17 -317.348217 0.1948 BFGS: 37 10:09:17 -317.356961 0.1778 BFGS: 38 10:09:17 -317.371968 0.3598 BFGS: 39 10:09:17 -317.385785 0.4623 BFGS: 40 10:09:17 -317.398779 0.4740 BFGS: 41 10:09:17 -317.411021 0.4502 BFGS: 42 10:09:17 -317.423240 0.4110 BFGS: 43 10:09:17 -317.434986 0.3793 BFGS: 44 10:09:17 -317.446643 0.3398 BFGS: 45 10:09:17 -317.457355 0.3040 BFGS: 46 10:09:17 -317.467605 0.2607 BFGS: 47 10:09:17 -317.477616 0.2139 BFGS: 48 10:09:17 -317.487481 0.2028 BFGS: 49 10:09:17 -317.497236 0.2070 BFGS: 50 10:09:17 -317.506884 0.2086 BFGS: 51 10:09:17 -317.516408 0.2176 BFGS: 52 10:09:17 -317.525781 0.2256 BFGS: 53 10:09:17 -317.534965 0.2321 BFGS: 54 10:09:17 -317.544099 0.2366 BFGS: 55 10:09:18 -317.553506 0.2416 BFGS: 56 10:09:18 -317.562657 0.2442 BFGS: 57 10:09:18 -317.571424 0.2443 BFGS: 58 10:09:18 -317.579731 0.2422 BFGS: 59 10:09:18 -317.587521 0.2472 BFGS: 60 10:09:18 -317.594745 0.2634 BFGS: 61 10:09:18 -317.601992 0.2744 BFGS: 62 10:09:18 -317.608641 0.2968 BFGS: 63 10:09:18 -317.614312 0.3005 BFGS: 64 10:09:18 -317.619197 0.2931 BFGS: 65 10:09:18 -317.623315 0.2758 BFGS: 66 10:09:18 -317.626576 0.2475 BFGS: 67 10:09:18 -317.628989 0.2046 BFGS: 68 10:09:18 -317.630919 0.1667 BFGS: 69 10:09:18 -317.631737 0.1763 BFGS: 70 10:09:18 -317.631181 0.1827 BFGS: 71 10:09:18 -317.628289 0.1736 BFGS: 72 10:09:18 -317.626867 0.1486 BFGS: 73 10:09:18 -317.627204 0.1206 BFGS: 74 10:09:18 -317.628121 0.1110 BFGS: 75 10:09:18 -317.628796 0.0929 BFGS: 76 10:09:18 -317.629352 0.0750 BFGS: 77 10:09:18 -317.629786 0.0524 BFGS: 78 10:09:18 -317.629204 0.0463 BFGS: 79 10:09:18 -317.628352 0.0432 BFGS: 80 10:09:18 -317.627760 0.0427 BFGS: 81 10:09:19 -317.627390 0.0444 BFGS: 82 10:09:19 -317.627802 0.0384 BFGS: 83 10:09:19 -317.628880 0.0486 BFGS: 84 10:09:19 -317.630200 0.0571 BFGS: 85 10:09:19 -317.631931 0.0595 BFGS: 86 10:09:19 -317.634027 0.0524 BFGS: 87 10:09:19 -317.636138 0.0398 BFGS: 88 10:09:19 -317.637377 0.0536 BFGS: 89 10:09:19 -317.637445 0.0840 BFGS: 90 10:09:19 -317.637043 0.1249 BFGS: 91 10:09:19 -317.636978 0.1620 BFGS: 92 10:09:19 -317.637810 0.1831 BFGS: 93 10:09:19 -317.639500 0.1869 BFGS: 94 10:09:19 -317.641817 0.1738 BFGS: 95 10:09:19 -317.644514 0.1432 BFGS: 96 10:09:19 -317.647338 0.0928 BFGS: 97 10:09:19 -317.650040 0.0157 BFGS: 98 10:09:19 -317.650373 0.0095 BFGS: 99 10:09:19 -317.650559 0.0011 BFGS: 100 10:09:19 -317.650546 0.0003 BFGS: 101 10:09:19 -317.650541 0.0002 BFGS: 102 10:09:19 -317.650542 0.0001 BFGS: 103 10:09:20 -317.650544 0.0000 BFGS: 104 10:09:20 -317.650544 0.0000 BFGS: 105 10:09:20 -317.650545 0.0000 BFGS: 106 10:09:20 -317.650545 0.0000 BFGS: 107 10:09:20 -317.650545 0.0000 BFGS: 108 10:09:20 -317.650545 0.0000 Minimization converged after 108 steps. Maximum force component: 3.0840984987661427e-09 eV/Angstrom Maximum stress component: 5.6447773220906696e-11 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 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 7.16957516e-34] [7.50000000e-01 7.50000000e-01 6.22321338e-35] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.07738877e-01 4.00188421e-38 1.54283746e-38] [7.92261123e-01 0.00000000e+00 5.00000000e-01] [7.07738877e-01 5.00000000e-01 2.37312141e-36] [2.92261123e-01 5.00000000e-01 5.00000000e-01] [7.92261123e-01 0.00000000e+00 1.61445367e-37] [2.07738877e-01 0.00000000e+00 5.00000000e-01] [2.92261123e-01 5.00000000e-01 0.00000000e+00] [7.07738877e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 8.45892833e-01 4.95985691e-01] [1.00000000e+00 1.54107167e-01 9.95985691e-01] [1.00000000e+00 8.45892833e-01 4.01430919e-03] [1.00000000e+00 1.54107167e-01 5.04014309e-01] [5.00000000e-01 3.45892833e-01 4.95985691e-01] [5.00000000e-01 6.54107167e-01 9.95985691e-01] [5.00000000e-01 3.45892833e-01 4.01430919e-03] [5.00000000e-01 6.54107167e-01 5.04014309e-01] [1.55005852e-01 8.67732283e-01 2.50000000e-01] [8.44994148e-01 1.32267717e-01 7.50000000e-01] [8.44994148e-01 8.67732283e-01 2.50000000e-01] [1.55005852e-01 1.32267717e-01 7.50000000e-01] [6.55005852e-01 3.67732283e-01 2.50000000e-01] [3.44994148e-01 6.32267717e-01 7.50000000e-01] [3.44994148e-01 3.67732283e-01 2.50000000e-01] [6.55005852e-01 6.32267717e-01 7.50000000e-01] [8.45242493e-01 1.36607344e-01 5.63270605e-01] [1.54757507e-01 8.63392656e-01 6.32706055e-02] [1.54757507e-01 1.36607344e-01 9.36729395e-01] [8.45242493e-01 8.63392656e-01 4.36729395e-01] [3.45242493e-01 6.36607344e-01 5.63270605e-01] [6.54757507e-01 3.63392656e-01 6.32706055e-02] [6.54757507e-01 6.36607344e-01 9.36729395e-01] [3.45242493e-01 3.63392656e-01 4.36729395e-01] [1.54757507e-01 8.63392656e-01 4.36729395e-01] [8.45242493e-01 1.36607344e-01 9.36729395e-01] [8.45242493e-01 8.63392656e-01 6.32706055e-02] [1.54757507e-01 1.36607344e-01 5.63270605e-01] [6.54757507e-01 3.63392656e-01 4.36729395e-01] [3.45242493e-01 6.36607344e-01 9.36729395e-01] [3.45242493e-01 3.63392656e-01 6.32706055e-02] [6.54757507e-01 6.36607344e-01 5.63270605e-01]] cellpar = Cell([[9.716373273760263, -7.024724000668961e-37, 0.0], [-2.320575355545558e-36, 10.291668736551673, 0.0], [0.0, 0.0, 8.452704417982018]]) forces = [[ 1.96220596e-27 3.37737717e-27 -5.33440645e-28] [-1.59429234e-27 -1.03919297e-27 -4.26752516e-28] [-1.10374085e-27 -1.55878946e-27 0.00000000e+00] [-4.90551489e-28 1.81858771e-27 -8.53505032e-28] [-1.22637872e-27 -1.03919297e-27 -1.28025755e-27] [ 1.96220596e-27 -2.59798244e-28 2.66720322e-28] [ 4.90551489e-28 2.59798244e-27 -8.53505032e-28] [ 6.66843430e-28 -2.59798244e-28 0.00000000e+00] [-3.72992266e-10 2.69665198e-47 0.00000000e+00] [ 3.72992266e-10 -2.69665198e-47 0.00000000e+00] [-3.72992266e-10 2.69665198e-47 0.00000000e+00] [ 3.72992266e-10 -2.69665198e-47 0.00000000e+00] [ 3.72992266e-10 -2.69665198e-47 0.00000000e+00] [-3.72992266e-10 2.69665198e-47 0.00000000e+00] [ 3.72992266e-10 -2.69665198e-47 0.00000000e+00] [-3.72992266e-10 2.69665198e-47 0.00000000e+00] [-1.85629168e-46 8.23258722e-10 -3.16245019e-10] [ 1.85629168e-46 -8.23258722e-10 -3.16245019e-10] [-1.85629168e-46 8.23258722e-10 3.16245019e-10] [ 1.85629168e-46 -8.23258722e-10 3.16245019e-10] [-1.85629168e-46 8.23258722e-10 -3.16245019e-10] [ 1.85629168e-46 -8.23258722e-10 -3.16245019e-10] [-1.85629168e-46 8.23258722e-10 3.16245019e-10] [ 1.85629168e-46 -8.23258722e-10 3.16245019e-10] [ 8.48609523e-10 7.76383474e-10 4.16750504e-30] [-8.48609523e-10 -7.76383474e-10 -3.33400403e-30] [-8.48609523e-10 7.76383474e-10 5.00100604e-30] [ 8.48609523e-10 -7.76383474e-10 -3.33400403e-30] [ 8.48609523e-10 7.76383474e-10 -1.00020121e-29] [-8.48609523e-10 -7.76383474e-10 1.00020121e-29] [-8.48609523e-10 7.76383474e-10 6.66800806e-30] [ 8.48609523e-10 -7.76383474e-10 6.66800806e-30] [ 8.34843894e-10 3.08409850e-09 1.15436087e-09] [-8.34843894e-10 -3.08409850e-09 1.15436087e-09] [-8.34843894e-10 3.08409850e-09 -1.15436087e-09] [ 8.34843894e-10 -3.08409850e-09 -1.15436087e-09] [ 8.34843894e-10 3.08409850e-09 1.15436087e-09] [-8.34843894e-10 -3.08409850e-09 1.15436087e-09] [-8.34843894e-10 3.08409850e-09 -1.15436087e-09] [ 8.34843894e-10 -3.08409850e-09 -1.15436087e-09] [-8.34843894e-10 -3.08409850e-09 -1.15436087e-09] [ 8.34843894e-10 3.08409850e-09 -1.15436087e-09] [ 8.34843894e-10 -3.08409850e-09 1.15436087e-09] [-8.34843894e-10 3.08409850e-09 1.15436087e-09] [-8.34843894e-10 -3.08409850e-09 -1.15436087e-09] [ 8.34843894e-10 3.08409850e-09 -1.15436087e-09] [ 8.34843894e-10 -3.08409850e-09 1.15436087e-09] [-8.34843894e-10 3.08409850e-09 1.15436087e-09]] stress = [-2.55647597e-11 -5.64477732e-11 2.38019239e-11 0.00000000e+00 0.00000000e+00 4.03906093e-30] energy per atom = -6.521706580208213 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0