element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 16:30:16 -11.147573 0.266715 BFGS: 1 16:30:16 -11.146962 0.351301 BFGS: 2 16:30:16 -11.148790 0.091257 BFGS: 3 16:30:16 -11.149099 0.078299 BFGS: 4 16:30:16 -11.153931 0.338273 BFGS: 5 16:30:16 -11.160229 0.518737 BFGS: 6 16:30:16 -11.166409 0.519637 BFGS: 7 16:30:16 -11.171940 0.417371 BFGS: 8 16:30:16 -11.176026 0.259712 BFGS: 9 16:30:17 -11.178273 0.077270 BFGS: 10 16:30:17 -11.178761 0.060920 BFGS: 11 16:30:17 -11.178792 0.036878 BFGS: 12 16:30:17 -11.178822 0.004147 BFGS: 13 16:30:17 -11.178823 0.004283 BFGS: 14 16:30:17 -11.178825 0.004438 BFGS: 15 16:30:17 -11.178828 0.004660 BFGS: 16 16:30:17 -11.178836 0.005000 BFGS: 17 16:30:17 -11.178858 0.005463 BFGS: 18 16:30:17 -11.178912 0.005975 BFGS: 19 16:30:17 -11.179026 0.006797 BFGS: 20 16:30:17 -11.179178 0.041457 BFGS: 21 16:30:17 -11.179330 0.028395 BFGS: 22 16:30:17 -11.179404 0.029141 BFGS: 23 16:30:17 -11.179411 0.004159 BFGS: 24 16:30:17 -11.179413 0.002728 BFGS: 25 16:30:17 -11.179414 0.002022 BFGS: 26 16:30:17 -11.179414 0.001883 BFGS: 27 16:30:17 -11.179414 0.002130 BFGS: 28 16:30:17 -11.179415 0.004391 BFGS: 29 16:30:17 -11.179417 0.008226 BFGS: 30 16:30:17 -11.179422 0.014392 BFGS: 31 16:30:17 -11.179433 0.020353 BFGS: 32 16:30:17 -11.179450 0.020746 BFGS: 33 16:30:17 -11.179461 0.012867 BFGS: 34 16:30:17 -11.179466 0.004873 BFGS: 35 16:30:17 -11.179466 0.000522 BFGS: 36 16:30:17 -11.179466 0.000654 BFGS: 37 16:30:18 -11.179466 0.000729 BFGS: 38 16:30:18 -11.179466 0.000934 BFGS: 39 16:30:18 -11.179466 0.001614 BFGS: 40 16:30:18 -11.179467 0.002760 BFGS: 41 16:30:18 -11.179468 0.004230 BFGS: 42 16:30:18 -11.179471 0.004860 BFGS: 43 16:30:18 -11.179477 0.000795 BFGS: 44 16:30:18 -11.179482 0.002607 BFGS: 45 16:30:18 -11.179485 0.005751 BFGS: 46 16:30:18 -11.179485 0.004073 BFGS: 47 16:30:18 -11.179485 0.000829 BFGS: 48 16:30:18 -11.179485 0.000454 BFGS: 49 16:30:18 -11.179485 0.000174 BFGS: 50 16:30:18 -11.179485 0.000246 BFGS: 51 16:30:18 -11.179485 0.000269 BFGS: 52 16:30:18 -11.179485 0.000214 BFGS: 53 16:30:18 -11.179485 0.000140 BFGS: 54 16:30:18 -11.179485 0.000211 BFGS: 55 16:30:18 -11.179486 0.000555 BFGS: 56 16:30:18 -11.179486 0.000960 BFGS: 57 16:30:18 -11.179486 0.001076 BFGS: 58 16:30:18 -11.179486 0.000468 BFGS: 59 16:30:18 -11.179486 0.000022 BFGS: 60 16:30:18 -11.179486 0.000008 BFGS: 61 16:30:18 -11.179486 0.000003 BFGS: 62 16:30:18 -11.179486 0.000001 BFGS: 63 16:30:18 -11.179486 0.000000 BFGS: 64 16:30:18 -11.179486 0.000000 Minimization converged after 64 steps. Maximum force component: 4.93469893578403e-09 eV/Angstrom Maximum stress component: 7.005562870913405e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[9.77242479e-02 0.00000000e+00 1.46586372e-01] [9.02275752e-01 7.88282135e-34 8.53413628e-01] [5.97724248e-01 5.00000000e-01 1.46586372e-01] [4.02275752e-01 5.00000000e-01 8.53413628e-01]] cellpar = Cell([[6.769115978247131, -5.59378737516133e-18, -0.15060002664015532], [-3.608680874228637e-18, 3.9091180366305034, 1.0961849127218748e-17], [-4.419398299994882, 1.4464627801201244e-17, 4.296068560555697]]) forces = [[ 1.11137579e-10 1.26253515e-26 4.93469894e-09] [-1.11137579e-10 -1.26253515e-26 -4.93469894e-09] [ 1.11137579e-10 1.26253515e-26 4.93469894e-09] [-1.11137579e-10 -1.26253515e-26 -4.93469894e-09]] stress = [-2.67521688e-12 -3.54043878e-12 -7.00556287e-11 9.37573116e-30 -2.79246408e-12 -1.08965587e-30] energy per atom = -2.7083877087307457 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 16:30:22 -8.935553 5.185217 BFGS: 1 16:30:22 -9.873301 1.865132 BFGS: 2 16:30:22 -9.981265 2.038875 BFGS: 3 16:30:22 -10.117037 1.565037 BFGS: 4 16:30:22 -10.271005 1.233564 BFGS: 5 16:30:22 -10.397840 0.966645 BFGS: 6 16:30:23 -10.502989 0.755949 BFGS: 7 16:30:23 -10.590843 0.617698 BFGS: 8 16:30:23 -10.665269 0.525154 BFGS: 9 16:30:23 -10.703243 0.485824 BFGS: 10 16:30:23 -10.759265 0.391497 BFGS: 11 16:30:23 -10.807374 0.343862 BFGS: 12 16:30:23 -10.849671 0.303370 BFGS: 13 16:30:23 -10.886711 0.265364 BFGS: 14 16:30:23 -10.919515 0.236384 BFGS: 15 16:30:23 -10.948654 0.210216 BFGS: 16 16:30:23 -10.974483 0.186607 BFGS: 17 16:30:23 -10.997324 0.165321 BFGS: 18 16:30:23 -11.017471 0.151294 BFGS: 19 16:30:24 -11.035191 0.139831 BFGS: 20 16:30:24 -11.050727 0.128855 BFGS: 21 16:30:24 -11.064299 0.118360 BFGS: 22 16:30:24 -11.076106 0.108339 BFGS: 23 16:30:24 -11.086330 0.098781 BFGS: 24 16:30:24 -11.095135 0.089672 BFGS: 25 16:30:24 -11.102670 0.080995 BFGS: 26 16:30:24 -11.109070 0.072731 BFGS: 27 16:30:24 -11.114458 0.069511 BFGS: 28 16:30:24 -11.118942 0.067708 BFGS: 29 16:30:24 -11.122625 0.064733 BFGS: 30 16:30:24 -11.125595 0.060625 BFGS: 31 16:30:24 -11.127935 0.055387 BFGS: 32 16:30:24 -11.129718 0.048967 BFGS: 33 16:30:24 -11.131010 0.041220 BFGS: 34 16:30:24 -11.131872 0.031826 BFGS: 35 16:30:24 -11.132357 0.020026 BFGS: 36 16:30:24 -11.132510 0.006548 BFGS: 37 16:30:24 -11.132515 0.006718 BFGS: 38 16:30:24 -11.132517 0.006778 BFGS: 39 16:30:24 -11.132523 0.006955 BFGS: 40 16:30:24 -11.132538 0.007193 BFGS: 41 16:30:24 -11.132581 0.009261 BFGS: 42 16:30:24 -11.132693 0.020431 BFGS: 43 16:30:24 -11.132916 0.083708 BFGS: 44 16:30:24 -11.133203 0.182240 BFGS: 45 16:30:24 -11.133850 0.208905 BFGS: 46 16:30:24 -11.134653 0.195699 BFGS: 47 16:30:24 -11.135455 0.187461 BFGS: 48 16:30:24 -11.136241 0.184087 BFGS: 49 16:30:24 -11.137021 0.178699 BFGS: 50 16:30:24 -11.137771 0.186423 BFGS: 51 16:30:24 -11.138570 0.151541 BFGS: 52 16:30:24 -11.139234 0.206955 BFGS: 53 16:30:24 -11.139965 0.207667 BFGS: 54 16:30:24 -11.140691 0.213823 BFGS: 55 16:30:24 -11.141425 0.215779 BFGS: 56 16:30:25 -11.142168 0.218006 BFGS: 57 16:30:25 -11.142925 0.217145 BFGS: 58 16:30:25 -11.143699 0.216685 BFGS: 59 16:30:25 -11.144497 0.211652 BFGS: 60 16:30:25 -11.145315 0.210416 BFGS: 61 16:30:25 -11.146173 0.195530 BFGS: 62 16:30:25 -11.147030 0.208387 BFGS: 63 16:30:25 -11.147960 0.156095 BFGS: 64 16:30:25 -11.148809 0.197625 BFGS: 65 16:30:25 -11.149739 0.172434 BFGS: 66 16:30:25 -11.150677 0.167623 BFGS: 67 16:30:25 -11.151645 0.147336 BFGS: 68 16:30:25 -11.152595 0.131073 BFGS: 69 16:30:25 -11.153505 0.106825 BFGS: 70 16:30:25 -11.154316 0.086710 BFGS: 71 16:30:25 -11.154954 0.062919 BFGS: 72 16:30:25 -11.155436 0.047853 BFGS: 73 16:30:25 -11.155797 0.032050 BFGS: 74 16:30:25 -11.156048 0.030606 BFGS: 75 16:30:25 -11.156226 0.026127 BFGS: 76 16:30:25 -11.156348 0.027959 BFGS: 77 16:30:25 -11.156466 0.056076 BFGS: 78 16:30:26 -11.156638 0.030835 BFGS: 79 16:30:26 -11.156940 0.035056 BFGS: 80 16:30:26 -11.157357 0.038839 BFGS: 81 16:30:26 -11.157864 0.046885 BFGS: 82 16:30:26 -11.158459 0.053696 BFGS: 83 16:30:26 -11.159125 0.061679 BFGS: 84 16:30:26 -11.159872 0.064386 BFGS: 85 16:30:26 -11.160644 0.076749 BFGS: 86 16:30:26 -11.161592 0.044218 BFGS: 87 16:30:26 -11.162299 0.099677 BFGS: 88 16:30:26 -11.163210 0.103331 BFGS: 89 16:30:26 -11.164282 0.082826 BFGS: 90 16:30:26 -11.165492 0.051556 BFGS: 91 16:30:26 -11.166744 0.020157 BFGS: 92 16:30:26 -11.167467 0.025230 BFGS: 93 16:30:26 -11.167946 0.035163 BFGS: 94 16:30:27 -11.168332 0.020253 BFGS: 95 16:30:27 -11.168625 0.035455 BFGS: 96 16:30:27 -11.168848 0.029949 BFGS: 97 16:30:27 -11.169014 0.031865 BFGS: 98 16:30:27 -11.169145 0.032063 BFGS: 99 16:30:27 -11.169266 0.031155 BFGS: 100 16:30:27 -11.169398 0.027370 BFGS: 101 16:30:27 -11.169542 0.019034 BFGS: 102 16:30:27 -11.169682 0.030972 BFGS: 103 16:30:27 -11.169800 0.076592 BFGS: 104 16:30:27 -11.169889 0.134549 BFGS: 105 16:30:27 -11.170016 0.161493 BFGS: 106 16:30:27 -11.170549 0.204733 BFGS: 107 16:30:27 -11.171341 0.192272 BFGS: 108 16:30:27 -11.172160 0.108051 BFGS: 109 16:30:27 -11.172650 0.098514 BFGS: 110 16:30:27 -11.173039 0.105629 BFGS: 111 16:30:27 -11.173362 0.079458 BFGS: 112 16:30:27 -11.173556 0.119079 BFGS: 113 16:30:27 -11.173715 0.070628 BFGS: 114 16:30:27 -11.173782 0.090359 BFGS: 115 16:30:27 -11.173814 0.070789 BFGS: 116 16:30:27 -11.173875 0.063975 BFGS: 117 16:30:27 -11.174050 0.054621 BFGS: 118 16:30:27 -11.174338 0.044493 BFGS: 119 16:30:27 -11.174778 0.007585 BFGS: 120 16:30:27 -11.175072 0.067711 BFGS: 121 16:30:27 -11.175210 0.042602 BFGS: 122 16:30:27 -11.175399 0.067341 BFGS: 123 16:30:27 -11.175548 0.009942 BFGS: 124 16:30:28 -11.175566 0.053663 BFGS: 125 16:30:28 -11.175594 0.004512 BFGS: 126 16:30:28 -11.175596 0.003951 BFGS: 127 16:30:28 -11.175596 0.003853 BFGS: 128 16:30:28 -11.175597 0.003698 BFGS: 129 16:30:28 -11.175599 0.003274 BFGS: 130 16:30:28 -11.175604 0.002701 BFGS: 131 16:30:28 -11.175616 0.002672 BFGS: 132 16:30:28 -11.175642 0.003796 BFGS: 133 16:30:28 -11.175691 0.005831 BFGS: 134 16:30:28 -11.175753 0.007626 BFGS: 135 16:30:28 -11.175801 0.003589 BFGS: 136 16:30:28 -11.175818 0.001905 BFGS: 137 16:30:28 -11.175819 0.002648 BFGS: 138 16:30:28 -11.175819 0.001106 BFGS: 139 16:30:28 -11.175819 0.000401 BFGS: 140 16:30:28 -11.175819 0.000476 BFGS: 141 16:30:28 -11.175819 0.000324 BFGS: 142 16:30:28 -11.175819 0.000305 BFGS: 143 16:30:28 -11.175819 0.000514 BFGS: 144 16:30:28 -11.175819 0.001117 BFGS: 145 16:30:28 -11.175819 0.002206 BFGS: 146 16:30:28 -11.175820 0.003920 BFGS: 147 16:30:28 -11.175820 0.006692 BFGS: 148 16:30:28 -11.175822 0.010985 BFGS: 149 16:30:28 -11.175828 0.015349 BFGS: 150 16:30:29 -11.175835 0.024048 BFGS: 151 16:30:29 -11.175838 0.013124 BFGS: 152 16:30:29 -11.175844 0.003603 BFGS: 153 16:30:29 -11.175806 0.064320 BFGS: 154 16:30:29 -11.175846 0.001625 BFGS: 155 16:30:29 -11.175847 0.000662 BFGS: 156 16:30:29 -11.175828 0.054173 BFGS: 157 16:30:29 -11.175850 0.002061 BFGS: 158 16:30:29 -11.175852 0.003893 BFGS: 159 16:30:29 -11.175854 0.021284 BFGS: 160 16:30:29 -11.175856 0.007162 BFGS: 161 16:30:29 -11.175856 0.007101 BFGS: 162 16:30:29 -11.175857 0.005914 BFGS: 163 16:30:29 -11.175857 0.005048 BFGS: 164 16:30:29 -11.175857 0.004105 BFGS: 165 16:30:29 -11.175857 0.002820 BFGS: 166 16:30:29 -11.175857 0.000650 BFGS: 167 16:30:29 -11.175858 0.002291 BFGS: 168 16:30:29 -11.175860 0.003429 BFGS: 169 16:30:30 -11.175807 0.069978 BFGS: 170 16:30:30 -11.175861 0.006041 BFGS: 171 16:30:30 -11.175861 0.004692 BFGS: 172 16:30:30 -11.175861 0.012536 BFGS: 173 16:30:30 -11.175862 0.000719 BFGS: 174 16:30:30 -11.175862 0.001234 BFGS: 175 16:30:30 -11.175863 0.003696 BFGS: 176 16:30:30 -11.175863 0.003288 BFGS: 177 16:30:30 -11.175863 0.001107 BFGS: 178 16:30:30 -11.175863 0.000889 BFGS: 179 16:30:30 -11.175863 0.000550 BFGS: 180 16:30:30 -11.175863 0.000239 BFGS: 181 16:30:30 -11.175863 0.000019 BFGS: 182 16:30:30 -11.175863 0.000001 BFGS: 183 16:30:30 -11.175863 0.000000 BFGS: 184 16:30:30 -11.175863 0.000000 BFGS: 185 16:30:30 -11.175863 0.000000 Minimization converged after 185 steps. Maximum force component: 1.2005261142298896e-09 eV/Angstrom Maximum stress component: 2.059788837303125e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[1.00000000e+00 0.00000000e+00 8.74026824e-01] [2.78803869e-10 4.17151884e-33 1.25973176e-01] [5.00000000e-01 5.00000000e-01 8.74026824e-01] [5.00000000e-01 5.00000000e-01 1.25973176e-01]] cellpar = Cell([[6.198638678156187, -2.3705076492481103e-17, 0.7735147286863948], [-7.837911559046077e-18, 5.909574956749588, -1.6998671880736828e-16], [-4.165062661823614, -4.2673716939601953e-17, 2.549150130602242]]) forces = [[-1.20052611e-09 -1.28994415e-26 7.66143812e-10] [ 1.20052611e-09 1.28994415e-26 -7.66143812e-10] [-1.20052611e-09 -1.28994415e-26 7.66143812e-10] [ 1.20052611e-09 1.28994415e-26 -7.66143812e-10]] stress = [ 2.05978884e-11 -2.47690838e-12 6.62315776e-12 5.33953840e-28 -1.34692413e-11 2.95761948e-29] energy per atom = -2.7074820403145 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_hR2_166_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_oI4_71_e. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.