element(s): ['H', 'Si'] AFLOW prototype label: A4B_mP20_14_4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.1198', '0.42040324', '0.63590172', '142.0989', '0.073948429', '0.56999054', '0.26972936', '0.30859996', '0.87492417', '0.72596794', '0.41282909', '0.42207058', '0.71969925', '0.20159378', '0.42637278', '0.73536999', '0.24890187', '0.57414252', '0.61289626'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'Si'] representative atom coordinates = [[0.92605157 0.56999054 0.80421907] [0.69140004 0.87492417 0.58263202] [0.58717091 0.42207058 0.69312984] [0.79840622 0.42637278 0.46622379] [0.75109813 0.57414252 0.63600561]] spacegroup = 14 cell = [[7.04, 0, 0], [0, 4.6748, 0], [-1.7107377394851, 0, 6.8610372099779]] ========================================= Step Time Energy fmax BFGS: 0 18:13:29 28.642860 18.3894 BFGS: 1 18:13:30 16.100819 12.6703 BFGS: 2 18:13:30 7.712100 8.1317 BFGS: 3 18:13:30 2.789610 4.5389 BFGS: 4 18:13:30 0.410328 2.1044 BFGS: 5 18:13:30 -0.172590 0.6252 BFGS: 6 18:13:30 -0.228078 0.1084 BFGS: 7 18:13:30 -0.229674 0.0413 BFGS: 8 18:13:30 -0.229874 0.0482 BFGS: 9 18:13:30 -0.230467 0.0607 BFGS: 10 18:13:30 -0.231727 0.0882 BFGS: 11 18:13:30 -0.234331 0.1321 BFGS: 12 18:13:30 -0.238108 0.1372 BFGS: 13 18:13:30 -0.241678 0.1010 BFGS: 14 18:13:30 -0.243718 0.0513 BFGS: 15 18:13:30 -0.244926 0.0922 BFGS: 16 18:13:30 -0.247009 0.1509 BFGS: 17 18:13:30 -0.251831 0.2315 BFGS: 18 18:13:30 -0.257880 0.2699 BFGS: 19 18:13:30 -0.263901 0.2704 BFGS: 20 18:13:30 -0.269700 0.2460 BFGS: 21 18:13:30 -0.274890 0.2018 BFGS: 22 18:13:30 -0.278999 0.1383 BFGS: 23 18:13:30 -0.281381 0.0495 BFGS: 24 18:13:30 -0.281743 0.0352 BFGS: 25 18:13:30 -0.282042 0.0398 BFGS: 26 18:13:30 -0.282560 0.0494 BFGS: 27 18:13:31 -0.283542 0.0808 BFGS: 28 18:13:31 -0.285734 0.1166 BFGS: 29 18:13:31 -0.289593 0.1369 BFGS: 30 18:13:31 -0.292814 0.1242 BFGS: 31 18:13:31 -0.295738 0.0934 BFGS: 32 18:13:31 -0.298156 0.0593 BFGS: 33 18:13:31 -0.299838 0.0659 BFGS: 34 18:13:31 -0.300781 0.0669 BFGS: 35 18:13:31 -0.302782 0.0955 BFGS: 36 18:13:31 -0.306081 0.1284 BFGS: 37 18:13:31 -0.310052 0.1329 BFGS: 38 18:13:31 -0.314283 0.0998 BFGS: 39 18:13:31 -0.316383 0.0396 BFGS: 40 18:13:31 -0.316667 0.0137 BFGS: 41 18:13:31 -0.316730 0.0105 BFGS: 42 18:13:31 -0.316760 0.0118 BFGS: 43 18:13:31 -0.316887 0.0167 BFGS: 44 18:13:31 -0.317121 0.0226 BFGS: 45 18:13:31 -0.317598 0.0285 BFGS: 46 18:13:31 -0.318188 0.0284 BFGS: 47 18:13:31 -0.318611 0.0226 BFGS: 48 18:13:31 -0.318787 0.0200 BFGS: 49 18:13:31 -0.318909 0.0199 BFGS: 50 18:13:31 -0.319144 0.0212 BFGS: 51 18:13:31 -0.319583 0.0228 BFGS: 52 18:13:31 -0.320175 0.0209 BFGS: 53 18:13:32 -0.320576 0.0109 BFGS: 54 18:13:32 -0.320683 0.0074 BFGS: 55 18:13:32 -0.320696 0.0070 BFGS: 56 18:13:32 -0.320700 0.0070 BFGS: 57 18:13:32 -0.320714 0.0071 BFGS: 58 18:13:32 -0.320743 0.0074 BFGS: 59 18:13:32 -0.320807 0.0081 BFGS: 60 18:13:32 -0.320903 0.0090 BFGS: 61 18:13:32 -0.320994 0.0097 BFGS: 62 18:13:32 -0.321043 0.0100 BFGS: 63 18:13:32 -0.321073 0.0100 BFGS: 64 18:13:32 -0.321120 0.0099 BFGS: 65 18:13:32 -0.321229 0.0098 BFGS: 66 18:13:32 -0.321457 0.0099 BFGS: 67 18:13:32 -0.321824 0.0099 BFGS: 68 18:13:32 -0.322171 0.0084 BFGS: 69 18:13:32 -0.322311 0.0047 BFGS: 70 18:13:32 -0.322331 0.0042 BFGS: 71 18:13:32 -0.322335 0.0044 BFGS: 72 18:13:32 -0.322341 0.0046 BFGS: 73 18:13:32 -0.322357 0.0048 BFGS: 74 18:13:33 -0.322393 0.0050 BFGS: 75 18:13:33 -0.322465 0.0057 BFGS: 76 18:13:33 -0.322570 0.0076 BFGS: 77 18:13:33 -0.322655 0.0080 BFGS: 78 18:13:33 -0.322692 0.0071 BFGS: 79 18:13:33 -0.322710 0.0061 BFGS: 80 18:13:33 -0.322738 0.0058 BFGS: 81 18:13:33 -0.322791 0.0049 BFGS: 82 18:13:33 -0.322867 0.0034 BFGS: 83 18:13:33 -0.322927 0.0025 BFGS: 84 18:13:33 -0.322945 0.0020 BFGS: 85 18:13:34 -0.322947 0.0017 BFGS: 86 18:13:34 -0.322948 0.0016 BFGS: 87 18:13:34 -0.322950 0.0015 BFGS: 88 18:13:34 -0.322954 0.0017 BFGS: 89 18:13:34 -0.322964 0.0022 BFGS: 90 18:13:34 -0.322985 0.0028 BFGS: 91 18:13:34 -0.323019 0.0030 BFGS: 92 18:13:34 -0.323051 0.0022 BFGS: 93 18:13:34 -0.323064 0.0010 BFGS: 94 18:13:34 -0.323065 0.0006 BFGS: 95 18:13:34 -0.323066 0.0005 BFGS: 96 18:13:35 -0.323066 0.0006 BFGS: 97 18:13:35 -0.323066 0.0006 BFGS: 98 18:13:35 -0.323067 0.0007 BFGS: 99 18:13:35 -0.323068 0.0009 BFGS: 100 18:13:35 -0.323072 0.0011 BFGS: 101 18:13:35 -0.323078 0.0013 BFGS: 102 18:13:35 -0.323084 0.0011 BFGS: 103 18:13:35 -0.323087 0.0005 BFGS: 104 18:13:35 -0.323088 0.0003 BFGS: 105 18:13:35 -0.323088 0.0003 BFGS: 106 18:13:36 -0.323088 0.0003 BFGS: 107 18:13:36 -0.323088 0.0003 BFGS: 108 18:13:36 -0.323088 0.0003 BFGS: 109 18:13:36 -0.323088 0.0003 BFGS: 110 18:13:36 -0.323088 0.0003 BFGS: 111 18:13:36 -0.323089 0.0003 BFGS: 112 18:13:36 -0.323090 0.0003 BFGS: 113 18:13:36 -0.323091 0.0003 BFGS: 114 18:13:36 -0.323091 0.0002 BFGS: 115 18:13:36 -0.323092 0.0001 BFGS: 116 18:13:36 -0.323092 0.0001 BFGS: 117 18:13:36 -0.323092 0.0001 BFGS: 118 18:13:37 -0.323092 0.0001 BFGS: 119 18:13:37 -0.323092 0.0001 BFGS: 120 18:13:37 -0.323092 0.0001 BFGS: 121 18:13:37 -0.323092 0.0001 BFGS: 122 18:13:37 -0.323092 0.0001 BFGS: 123 18:13:37 -0.323092 0.0001 BFGS: 124 18:13:37 -0.323092 0.0001 BFGS: 125 18:13:37 -0.323092 0.0001 BFGS: 126 18:13:37 -0.323092 0.0001 BFGS: 127 18:13:37 -0.323092 0.0001 BFGS: 128 18:13:38 -0.323092 0.0001 BFGS: 129 18:13:38 -0.323092 0.0001 BFGS: 130 18:13:38 -0.323092 0.0001 BFGS: 131 18:13:38 -0.323092 0.0001 BFGS: 132 18:13:38 -0.323092 0.0000 BFGS: 133 18:13:38 -0.323092 0.0000 BFGS: 134 18:13:38 -0.323092 0.0000 BFGS: 135 18:13:38 -0.323092 0.0000 BFGS: 136 18:13:38 -0.323092 0.0000 BFGS: 137 18:13:39 -0.323092 0.0000 BFGS: 138 18:13:39 -0.323092 0.0000 Minimization converged after 138 steps. Maximum force component: 2.882762127135819e-09 eV/Angstrom Maximum stress component: 1.7005296980581518e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Si', 'Si', 'Si', 'Si'] basis = [[0.96195614 0.59703206 0.83377209] [0.03804386 0.09703206 0.66622791] [0.03804386 0.40296794 0.16622791] [0.96195614 0.90296794 0.33377209] [0.67731021 0.94560297 0.56463571] [0.32268979 0.44560297 0.93536429] [0.32268979 0.05439703 0.43536429] [0.67731021 0.55439703 0.06463571] [0.56397145 0.39166954 0.71493373] [0.43602855 0.89166954 0.78506627] [0.43602855 0.60833046 0.28506627] [0.56397145 0.10833046 0.21493373] [0.8209477 0.4055345 0.42329134] [0.1790523 0.9055345 0.07670866] [0.1790523 0.5944655 0.57670866] [0.8209477 0.0944655 0.92329134] [0.75610214 0.58546712 0.63398492] [0.24389786 0.08546712 0.86601508] [0.24389786 0.41453288 0.36601508] [0.75610214 0.91453288 0.13398492]] cellpar = Cell([[6.82135455899967, 2.883732114142493e-19, 0.2167491707109038], [1.8780648657024848e-19, 4.498009748732489, 2.2856556879857962e-18], [-1.4477606736958402, 3.315914763720603e-18, 6.463917086818438]]) forces = [[-2.42920594e-10 1.16206245e-09 2.40029647e-09] [ 2.42920594e-10 1.16206245e-09 -2.40029647e-09] [ 2.42920594e-10 -1.16206245e-09 -2.40029647e-09] [-2.42920594e-10 -1.16206245e-09 2.40029647e-09] [-6.97082586e-11 2.83860992e-09 -2.34698338e-09] [ 6.97082586e-11 2.83860992e-09 2.34698338e-09] [ 6.97082586e-11 -2.83860992e-09 2.34698338e-09] [-6.97082586e-11 -2.83860992e-09 -2.34698338e-09] [-4.07126456e-10 -1.77681414e-10 -1.28109572e-09] [ 4.07126456e-10 -1.77681414e-10 1.28109572e-09] [ 4.07126456e-10 1.77681414e-10 1.28109572e-09] [-4.07126456e-10 1.77681414e-10 -1.28109572e-09] [ 2.88276213e-09 -9.59117030e-10 2.43836147e-10] [-2.88276213e-09 -9.59117030e-10 -2.43836147e-10] [-2.88276213e-09 9.59117030e-10 -2.43836147e-10] [ 2.88276213e-09 9.59117030e-10 2.43836147e-10] [ 8.39954779e-10 -8.37689301e-10 -4.73955829e-10] [-8.39954779e-10 -8.37689301e-10 4.73955829e-10] [-8.39954779e-10 8.37689301e-10 4.73955829e-10] [ 8.39954779e-10 8.37689301e-10 -4.73955829e-10]] stress = [-1.70052970e-10 -1.03882107e-10 -3.76402126e-12 -2.61045567e-30 5.73045356e-11 5.42039282e-30] energy per atom = -0.0020076504724491516 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0