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 16:42:08 28.642860 18.389400 BFGS: 1 16:42:09 16.100819 12.670343 BFGS: 2 16:42:09 7.712100 8.131736 BFGS: 3 16:42:09 2.789610 4.538850 BFGS: 4 16:42:09 0.410328 2.104432 BFGS: 5 16:42:09 -0.172590 0.625193 BFGS: 6 16:42:10 -0.228078 0.108400 BFGS: 7 16:42:10 -0.229674 0.041319 BFGS: 8 16:42:10 -0.229874 0.048150 BFGS: 9 16:42:10 -0.230467 0.060672 BFGS: 10 16:42:10 -0.231727 0.088242 BFGS: 11 16:42:10 -0.234331 0.132128 BFGS: 12 16:42:11 -0.238108 0.137199 BFGS: 13 16:42:11 -0.241678 0.100955 BFGS: 14 16:42:11 -0.243718 0.051299 BFGS: 15 16:42:11 -0.244926 0.092154 BFGS: 16 16:42:11 -0.247009 0.150905 BFGS: 17 16:42:11 -0.251831 0.231480 BFGS: 18 16:42:12 -0.257880 0.269933 BFGS: 19 16:42:12 -0.263901 0.270428 BFGS: 20 16:42:12 -0.269700 0.246013 BFGS: 21 16:42:12 -0.274890 0.201789 BFGS: 22 16:42:12 -0.278999 0.138321 BFGS: 23 16:42:13 -0.281381 0.049544 BFGS: 24 16:42:13 -0.281743 0.035212 BFGS: 25 16:42:13 -0.282042 0.039811 BFGS: 26 16:42:13 -0.282560 0.049418 BFGS: 27 16:42:13 -0.283542 0.080777 BFGS: 28 16:42:14 -0.285734 0.116591 BFGS: 29 16:42:14 -0.289593 0.136936 BFGS: 30 16:42:14 -0.292814 0.124235 BFGS: 31 16:42:14 -0.295738 0.093379 BFGS: 32 16:42:14 -0.298156 0.059308 BFGS: 33 16:42:15 -0.299838 0.065888 BFGS: 34 16:42:15 -0.300781 0.066870 BFGS: 35 16:42:15 -0.302782 0.095509 BFGS: 36 16:42:15 -0.306081 0.128416 BFGS: 37 16:42:16 -0.310052 0.132852 BFGS: 38 16:42:16 -0.314283 0.099807 BFGS: 39 16:42:16 -0.316383 0.039572 BFGS: 40 16:42:16 -0.316667 0.013661 BFGS: 41 16:42:16 -0.316730 0.010484 BFGS: 42 16:42:17 -0.316760 0.011785 BFGS: 43 16:42:17 -0.316887 0.016748 BFGS: 44 16:42:17 -0.317121 0.022566 BFGS: 45 16:42:17 -0.317598 0.028468 BFGS: 46 16:42:18 -0.318188 0.028432 BFGS: 47 16:42:18 -0.318611 0.022611 BFGS: 48 16:42:18 -0.318787 0.019961 BFGS: 49 16:42:18 -0.318909 0.019948 BFGS: 50 16:42:19 -0.319144 0.021161 BFGS: 51 16:42:19 -0.319583 0.022767 BFGS: 52 16:42:19 -0.320175 0.020855 BFGS: 53 16:42:20 -0.320576 0.010938 BFGS: 54 16:42:20 -0.320683 0.007450 BFGS: 55 16:42:20 -0.320696 0.007032 BFGS: 56 16:42:21 -0.320700 0.007032 BFGS: 57 16:42:21 -0.320714 0.007139 BFGS: 58 16:42:21 -0.320743 0.007434 BFGS: 59 16:42:22 -0.320807 0.008096 BFGS: 60 16:42:22 -0.320903 0.008991 BFGS: 61 16:42:22 -0.320994 0.009721 BFGS: 62 16:42:22 -0.321043 0.010015 BFGS: 63 16:42:23 -0.321073 0.010023 BFGS: 64 16:42:23 -0.321120 0.009915 BFGS: 65 16:42:23 -0.321229 0.009772 BFGS: 66 16:42:23 -0.321457 0.009851 BFGS: 67 16:42:24 -0.321824 0.009913 BFGS: 68 16:42:24 -0.322171 0.008360 BFGS: 69 16:42:24 -0.322311 0.004702 BFGS: 70 16:42:25 -0.322331 0.004152 BFGS: 71 16:42:25 -0.322335 0.004360 BFGS: 72 16:42:25 -0.322341 0.004571 BFGS: 73 16:42:26 -0.322357 0.004828 BFGS: 74 16:42:26 -0.322393 0.004987 BFGS: 75 16:42:26 -0.322465 0.005745 BFGS: 76 16:42:27 -0.322570 0.007596 BFGS: 77 16:42:27 -0.322655 0.008008 BFGS: 78 16:42:27 -0.322692 0.007074 BFGS: 79 16:42:28 -0.322710 0.006128 BFGS: 80 16:42:28 -0.322738 0.005813 BFGS: 81 16:42:28 -0.322791 0.004923 BFGS: 82 16:42:29 -0.322867 0.003443 BFGS: 83 16:42:29 -0.322927 0.002508 BFGS: 84 16:42:29 -0.322945 0.001970 BFGS: 85 16:42:29 -0.322947 0.001697 BFGS: 86 16:42:30 -0.322948 0.001604 BFGS: 87 16:42:30 -0.322950 0.001459 BFGS: 88 16:42:30 -0.322954 0.001653 BFGS: 89 16:42:31 -0.322964 0.002177 BFGS: 90 16:42:31 -0.322985 0.002785 BFGS: 91 16:42:31 -0.323019 0.003003 BFGS: 92 16:42:32 -0.323051 0.002171 BFGS: 93 16:42:32 -0.323064 0.000970 BFGS: 94 16:42:32 -0.323065 0.000593 BFGS: 95 16:42:33 -0.323066 0.000550 BFGS: 96 16:42:33 -0.323066 0.000551 BFGS: 97 16:42:33 -0.323066 0.000581 BFGS: 98 16:42:34 -0.323067 0.000661 BFGS: 99 16:42:34 -0.323068 0.000856 BFGS: 100 16:42:34 -0.323072 0.001146 BFGS: 101 16:42:35 -0.323078 0.001332 BFGS: 102 16:42:35 -0.323084 0.001074 BFGS: 103 16:42:35 -0.323087 0.000458 BFGS: 104 16:42:36 -0.323088 0.000291 BFGS: 105 16:42:36 -0.323088 0.000284 BFGS: 106 16:42:36 -0.323088 0.000286 BFGS: 107 16:42:36 -0.323088 0.000294 BFGS: 108 16:42:37 -0.323088 0.000304 BFGS: 109 16:42:37 -0.323088 0.000319 BFGS: 110 16:42:37 -0.323088 0.000337 BFGS: 111 16:42:38 -0.323089 0.000344 BFGS: 112 16:42:38 -0.323090 0.000340 BFGS: 113 16:42:38 -0.323091 0.000324 BFGS: 114 16:42:38 -0.323091 0.000166 BFGS: 115 16:42:39 -0.323092 0.000071 BFGS: 116 16:42:39 -0.323092 0.000060 BFGS: 117 16:42:39 -0.323092 0.000061 BFGS: 118 16:42:39 -0.323092 0.000062 BFGS: 119 16:42:39 -0.323092 0.000063 BFGS: 120 16:42:40 -0.323092 0.000065 BFGS: 121 16:42:40 -0.323092 0.000066 BFGS: 122 16:42:40 -0.323092 0.000064 BFGS: 123 16:42:40 -0.323092 0.000056 BFGS: 124 16:42:41 -0.323092 0.000051 BFGS: 125 16:42:41 -0.323092 0.000056 BFGS: 126 16:42:41 -0.323092 0.000056 BFGS: 127 16:42:41 -0.323092 0.000057 BFGS: 128 16:42:42 -0.323092 0.000057 BFGS: 129 16:42:42 -0.323092 0.000058 BFGS: 130 16:42:42 -0.323092 0.000058 BFGS: 131 16:42:42 -0.323092 0.000054 BFGS: 132 16:42:43 -0.323092 0.000044 BFGS: 133 16:42:43 -0.323092 0.000025 BFGS: 134 16:42:43 -0.323092 0.000016 BFGS: 135 16:42:43 -0.323092 0.000004 BFGS: 136 16:42:43 -0.323092 0.000001 BFGS: 137 16:42:44 -0.323092 0.000000 BFGS: 138 16:42:44 -0.323092 0.000000 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