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 16:21:05 -11.147573 0.2667 BFGS: 1 16:21:05 -11.146962 0.3513 BFGS: 2 16:21:05 -11.148790 0.0913 BFGS: 3 16:21:06 -11.149099 0.0783 BFGS: 4 16:21:06 -11.153931 0.3383 BFGS: 5 16:21:06 -11.160229 0.5187 BFGS: 6 16:21:06 -11.166409 0.5196 BFGS: 7 16:21:06 -11.171940 0.4174 BFGS: 8 16:21:06 -11.176026 0.2597 BFGS: 9 16:21:06 -11.178273 0.0773 BFGS: 10 16:21:06 -11.178761 0.0609 BFGS: 11 16:21:06 -11.178792 0.0369 BFGS: 12 16:21:06 -11.178822 0.0041 BFGS: 13 16:21:06 -11.178823 0.0043 BFGS: 14 16:21:06 -11.178825 0.0044 BFGS: 15 16:21:06 -11.178828 0.0047 BFGS: 16 16:21:06 -11.178836 0.0050 BFGS: 17 16:21:06 -11.178858 0.0055 BFGS: 18 16:21:06 -11.178912 0.0060 BFGS: 19 16:21:06 -11.179026 0.0068 BFGS: 20 16:21:06 -11.179178 0.0415 BFGS: 21 16:21:06 -11.179330 0.0284 BFGS: 22 16:21:06 -11.179404 0.0291 BFGS: 23 16:21:06 -11.179411 0.0042 BFGS: 24 16:21:06 -11.179413 0.0027 BFGS: 25 16:21:06 -11.179414 0.0020 BFGS: 26 16:21:06 -11.179414 0.0019 BFGS: 27 16:21:06 -11.179414 0.0021 BFGS: 28 16:21:06 -11.179415 0.0044 BFGS: 29 16:21:06 -11.179417 0.0082 BFGS: 30 16:21:06 -11.179422 0.0144 BFGS: 31 16:21:06 -11.179433 0.0204 BFGS: 32 16:21:06 -11.179450 0.0207 BFGS: 33 16:21:06 -11.179461 0.0129 BFGS: 34 16:21:06 -11.179466 0.0049 BFGS: 35 16:21:06 -11.179466 0.0005 BFGS: 36 16:21:06 -11.179466 0.0007 BFGS: 37 16:21:06 -11.179466 0.0007 BFGS: 38 16:21:06 -11.179466 0.0009 BFGS: 39 16:21:06 -11.179466 0.0016 BFGS: 40 16:21:06 -11.179467 0.0028 BFGS: 41 16:21:06 -11.179468 0.0042 BFGS: 42 16:21:06 -11.179471 0.0049 BFGS: 43 16:21:06 -11.179477 0.0008 BFGS: 44 16:21:06 -11.179482 0.0026 BFGS: 45 16:21:06 -11.179485 0.0058 BFGS: 46 16:21:06 -11.179485 0.0041 BFGS: 47 16:21:06 -11.179485 0.0008 BFGS: 48 16:21:06 -11.179485 0.0005 BFGS: 49 16:21:06 -11.179485 0.0002 BFGS: 50 16:21:06 -11.179485 0.0002 BFGS: 51 16:21:06 -11.179485 0.0003 BFGS: 52 16:21:06 -11.179485 0.0002 BFGS: 53 16:21:06 -11.179485 0.0001 BFGS: 54 16:21:06 -11.179485 0.0002 BFGS: 55 16:21:06 -11.179486 0.0006 BFGS: 56 16:21:06 -11.179486 0.0010 BFGS: 57 16:21:06 -11.179486 0.0011 BFGS: 58 16:21:06 -11.179486 0.0005 BFGS: 59 16:21:06 -11.179486 0.0000 BFGS: 60 16:21:06 -11.179486 0.0000 BFGS: 61 16:21:06 -11.179486 0.0000 BFGS: 62 16:21:06 -11.179486 0.0000 BFGS: 63 16:21:06 -11.179486 0.0000 BFGS: 64 16:21:06 -11.179486 0.0000 Minimization converged after 64 steps. Maximum force component: 4.934683345205272e-09 eV/Angstrom Maximum stress component: 7.005537339347851e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[9.77242479e-02 9.85352668e-35 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([[6.769115978247224, 7.135083316985636e-18, -0.15060002663533403], [4.377551904995012e-18, 3.9091180366305154, -1.4633590336848045e-17], [-4.419398299997731, -1.960226610046641e-17, 4.296068560552526]]) forces = [[ 1.11136663e-10 -1.74590863e-26 4.93468335e-09] [-1.11136663e-10 1.74590863e-26 -4.93468335e-09] [ 1.11136663e-10 -1.74590863e-26 4.93468335e-09] [-1.11136663e-10 1.74590863e-26 -4.93468335e-09]] stress = [-2.67520409e-12 -3.54044904e-12 -7.00553734e-11 -1.13735513e-29 -2.79223077e-12 1.32184821e-30] energy per atom = -2.708387708730745 =============================================== ==== 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 16:21:07 -8.935553 5.1852 BFGS: 1 16:21:07 -9.873301 1.8651 BFGS: 2 16:21:07 -9.981265 2.0389 BFGS: 3 16:21:07 -10.117037 1.5650 BFGS: 4 16:21:07 -10.271005 1.2336 BFGS: 5 16:21:07 -10.397840 0.9666 BFGS: 6 16:21:07 -10.502989 0.7559 BFGS: 7 16:21:08 -10.590843 0.6177 BFGS: 8 16:21:08 -10.665269 0.5252 BFGS: 9 16:21:08 -10.703243 0.4858 BFGS: 10 16:21:08 -10.759265 0.3915 BFGS: 11 16:21:08 -10.807374 0.3439 BFGS: 12 16:21:08 -10.849671 0.3034 BFGS: 13 16:21:08 -10.886711 0.2654 BFGS: 14 16:21:08 -10.919515 0.2364 BFGS: 15 16:21:08 -10.948654 0.2102 BFGS: 16 16:21:08 -10.974483 0.1866 BFGS: 17 16:21:08 -10.997324 0.1653 BFGS: 18 16:21:08 -11.017471 0.1513 BFGS: 19 16:21:08 -11.035191 0.1398 BFGS: 20 16:21:08 -11.050727 0.1289 BFGS: 21 16:21:08 -11.064299 0.1184 BFGS: 22 16:21:08 -11.076106 0.1083 BFGS: 23 16:21:08 -11.086330 0.0988 BFGS: 24 16:21:08 -11.095135 0.0897 BFGS: 25 16:21:08 -11.102670 0.0810 BFGS: 26 16:21:08 -11.109070 0.0727 BFGS: 27 16:21:08 -11.114458 0.0695 BFGS: 28 16:21:08 -11.118942 0.0677 BFGS: 29 16:21:08 -11.122625 0.0647 BFGS: 30 16:21:08 -11.125595 0.0606 BFGS: 31 16:21:08 -11.127935 0.0554 BFGS: 32 16:21:08 -11.129718 0.0490 BFGS: 33 16:21:08 -11.131010 0.0412 BFGS: 34 16:21:08 -11.131872 0.0318 BFGS: 35 16:21:08 -11.132357 0.0200 BFGS: 36 16:21:08 -11.132510 0.0065 BFGS: 37 16:21:08 -11.132515 0.0067 BFGS: 38 16:21:08 -11.132517 0.0068 BFGS: 39 16:21:08 -11.132523 0.0070 BFGS: 40 16:21:08 -11.132538 0.0072 BFGS: 41 16:21:08 -11.132581 0.0093 BFGS: 42 16:21:08 -11.132693 0.0204 BFGS: 43 16:21:08 -11.132916 0.0837 BFGS: 44 16:21:08 -11.133203 0.1822 BFGS: 45 16:21:08 -11.133850 0.2089 BFGS: 46 16:21:08 -11.134653 0.1957 BFGS: 47 16:21:08 -11.135455 0.1875 BFGS: 48 16:21:08 -11.136241 0.1841 BFGS: 49 16:21:08 -11.137021 0.1787 BFGS: 50 16:21:08 -11.137771 0.1864 BFGS: 51 16:21:08 -11.138570 0.1515 BFGS: 52 16:21:08 -11.139234 0.2070 BFGS: 53 16:21:08 -11.139965 0.2077 BFGS: 54 16:21:08 -11.140691 0.2138 BFGS: 55 16:21:08 -11.141425 0.2158 BFGS: 56 16:21:08 -11.142168 0.2180 BFGS: 57 16:21:08 -11.142925 0.2171 BFGS: 58 16:21:08 -11.143699 0.2167 BFGS: 59 16:21:08 -11.144497 0.2117 BFGS: 60 16:21:08 -11.145315 0.2104 BFGS: 61 16:21:08 -11.146173 0.1955 BFGS: 62 16:21:08 -11.147030 0.2084 BFGS: 63 16:21:08 -11.147960 0.1561 BFGS: 64 16:21:08 -11.148809 0.1976 BFGS: 65 16:21:08 -11.149739 0.1724 BFGS: 66 16:21:08 -11.150677 0.1676 BFGS: 67 16:21:08 -11.151645 0.1473 BFGS: 68 16:21:08 -11.152595 0.1311 BFGS: 69 16:21:08 -11.153505 0.1068 BFGS: 70 16:21:08 -11.154316 0.0867 BFGS: 71 16:21:08 -11.154954 0.0629 BFGS: 72 16:21:08 -11.155436 0.0479 BFGS: 73 16:21:08 -11.155797 0.0320 BFGS: 74 16:21:08 -11.156048 0.0306 BFGS: 75 16:21:08 -11.156226 0.0261 BFGS: 76 16:21:08 -11.156348 0.0280 BFGS: 77 16:21:08 -11.156466 0.0561 BFGS: 78 16:21:08 -11.156638 0.0308 BFGS: 79 16:21:08 -11.156940 0.0351 BFGS: 80 16:21:08 -11.157357 0.0388 BFGS: 81 16:21:08 -11.157864 0.0469 BFGS: 82 16:21:08 -11.158459 0.0537 BFGS: 83 16:21:08 -11.159125 0.0617 BFGS: 84 16:21:08 -11.159872 0.0644 BFGS: 85 16:21:08 -11.160644 0.0767 BFGS: 86 16:21:08 -11.161592 0.0442 BFGS: 87 16:21:08 -11.162299 0.0997 BFGS: 88 16:21:08 -11.163210 0.1033 BFGS: 89 16:21:08 -11.164282 0.0828 BFGS: 90 16:21:08 -11.165492 0.0516 BFGS: 91 16:21:08 -11.166744 0.0202 BFGS: 92 16:21:09 -11.167467 0.0252 BFGS: 93 16:21:09 -11.167946 0.0352 BFGS: 94 16:21:09 -11.168332 0.0203 BFGS: 95 16:21:09 -11.168625 0.0355 BFGS: 96 16:21:09 -11.168848 0.0299 BFGS: 97 16:21:09 -11.169014 0.0319 BFGS: 98 16:21:09 -11.169145 0.0321 BFGS: 99 16:21:09 -11.169266 0.0312 BFGS: 100 16:21:09 -11.169398 0.0274 BFGS: 101 16:21:09 -11.169542 0.0190 BFGS: 102 16:21:09 -11.169682 0.0310 BFGS: 103 16:21:09 -11.169800 0.0766 BFGS: 104 16:21:09 -11.169889 0.1345 BFGS: 105 16:21:09 -11.170016 0.1615 BFGS: 106 16:21:09 -11.170549 0.2047 BFGS: 107 16:21:09 -11.171341 0.1923 BFGS: 108 16:21:09 -11.172160 0.1081 BFGS: 109 16:21:09 -11.172650 0.0985 BFGS: 110 16:21:09 -11.173039 0.1056 BFGS: 111 16:21:09 -11.173362 0.0795 BFGS: 112 16:21:09 -11.173556 0.1191 BFGS: 113 16:21:09 -11.173715 0.0706 BFGS: 114 16:21:09 -11.173782 0.0904 BFGS: 115 16:21:09 -11.173814 0.0708 BFGS: 116 16:21:09 -11.173875 0.0640 BFGS: 117 16:21:09 -11.174050 0.0546 BFGS: 118 16:21:09 -11.174338 0.0445 BFGS: 119 16:21:09 -11.174778 0.0076 BFGS: 120 16:21:09 -11.175072 0.0677 BFGS: 121 16:21:09 -11.175210 0.0426 BFGS: 122 16:21:09 -11.175399 0.0673 BFGS: 123 16:21:09 -11.175548 0.0099 BFGS: 124 16:21:09 -11.175566 0.0537 BFGS: 125 16:21:09 -11.175594 0.0045 BFGS: 126 16:21:09 -11.175596 0.0040 BFGS: 127 16:21:09 -11.175596 0.0039 BFGS: 128 16:21:09 -11.175597 0.0037 BFGS: 129 16:21:09 -11.175599 0.0033 BFGS: 130 16:21:09 -11.175604 0.0027 BFGS: 131 16:21:09 -11.175616 0.0027 BFGS: 132 16:21:09 -11.175642 0.0038 BFGS: 133 16:21:09 -11.175691 0.0058 BFGS: 134 16:21:09 -11.175753 0.0076 BFGS: 135 16:21:09 -11.175801 0.0036 BFGS: 136 16:21:09 -11.175818 0.0019 BFGS: 137 16:21:09 -11.175819 0.0026 BFGS: 138 16:21:09 -11.175819 0.0011 BFGS: 139 16:21:09 -11.175819 0.0004 BFGS: 140 16:21:09 -11.175819 0.0005 BFGS: 141 16:21:09 -11.175819 0.0003 BFGS: 142 16:21:09 -11.175819 0.0003 BFGS: 143 16:21:09 -11.175819 0.0005 BFGS: 144 16:21:09 -11.175819 0.0011 BFGS: 145 16:21:09 -11.175819 0.0022 BFGS: 146 16:21:09 -11.175820 0.0039 BFGS: 147 16:21:09 -11.175820 0.0067 BFGS: 148 16:21:09 -11.175822 0.0110 BFGS: 149 16:21:09 -11.175828 0.0153 BFGS: 150 16:21:09 -11.175835 0.0240 BFGS: 151 16:21:09 -11.175838 0.0131 BFGS: 152 16:21:09 -11.175844 0.0036 BFGS: 153 16:21:09 -11.175806 0.0643 BFGS: 154 16:21:09 -11.175846 0.0016 BFGS: 155 16:21:09 -11.175847 0.0007 BFGS: 156 16:21:09 -11.175828 0.0541 BFGS: 157 16:21:09 -11.175850 0.0021 BFGS: 158 16:21:09 -11.175852 0.0039 BFGS: 159 16:21:09 -11.175854 0.0212 BFGS: 160 16:21:09 -11.175856 0.0072 BFGS: 161 16:21:09 -11.175856 0.0071 BFGS: 162 16:21:09 -11.175857 0.0059 BFGS: 163 16:21:09 -11.175857 0.0050 BFGS: 164 16:21:09 -11.175857 0.0041 BFGS: 165 16:21:10 -11.175857 0.0028 BFGS: 166 16:21:10 -11.175857 0.0006 BFGS: 167 16:21:10 -11.175858 0.0023 BFGS: 168 16:21:10 -11.175860 0.0033 BFGS: 169 16:21:10 -11.175807 0.0701 BFGS: 170 16:21:10 -11.175861 0.0060 BFGS: 171 16:21:10 -11.175861 0.0046 BFGS: 172 16:21:10 -11.175861 0.0118 BFGS: 173 16:21:10 -11.175862 0.0006 BFGS: 174 16:21:10 -11.175862 0.0013 BFGS: 175 16:21:10 -11.175863 0.0036 BFGS: 176 16:21:10 -11.175863 0.0033 BFGS: 177 16:21:10 -11.175863 0.0008 BFGS: 178 16:21:10 -11.175863 0.0011 BFGS: 179 16:21:10 -11.175863 0.0004 BFGS: 180 16:21:10 -11.175863 0.0001 BFGS: 181 16:21:10 -11.175863 0.0000 BFGS: 182 16:21:10 -11.175863 0.0000 BFGS: 183 16:21:10 -11.175863 0.0000 Minimization converged after 183 steps. Maximum force component: 2.5514421378423715e-10 eV/Angstrom Maximum stress component: 5.01219190041231e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[6.31694256e-11 1.30359964e-33 8.74026824e-01] [1.00000000e+00 0.00000000e+00 1.25973176e-01] [5.00000000e-01 5.00000000e-01 8.74026824e-01] [5.00000000e-01 5.00000000e-01 1.25973176e-01]] cellpar = Cell([[6.19863872258781, -2.9754691006814024e-17, 0.7735143526240131], [-6.434224534491087e-18, 5.909574958873958, -2.3445773285208976e-16], [-4.165062507042903, -6.000052289081602e-17, 2.5491503824621913]]) forces = [[-2.55144214e-10 -2.19562680e-27 9.93811594e-11] [ 2.55144214e-10 2.19562680e-27 -9.93811594e-11] [-2.55144214e-10 -2.19562680e-27 9.93811594e-11] [ 2.55144214e-10 2.19562680e-27 -9.93811594e-11]] stress = [-9.44467609e-13 -1.61043491e-12 -3.45567243e-12 -4.47445740e-30 -5.01219190e-12 1.74529863e-31] energy per atom = -2.707482040314519 =============================================== 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.