element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP18_162_fgi_k Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7851', '0.48775768', '0.1665803', '0.3405303', '0.16296505'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.5 0. 0.5 ] [0.1665803 0.8334197 0. ] [0.3405303 0. 0.16296505]] spacegroup = 162 cell = [[8.7851, 0, 0], [-4.39255, 7.6081197747867, 0], [0, 0, 4.285]] ========================================= Step Time Energy fmax BFGS: 0 16:29:02 -222.406358 3.711526 BFGS: 1 16:29:02 -223.067918 1.177663 BFGS: 2 16:29:02 -223.102123 1.185039 BFGS: 3 16:29:02 -223.181657 1.187882 BFGS: 4 16:29:02 -223.250375 1.180623 BFGS: 5 16:29:02 -223.311358 1.165735 BFGS: 6 16:29:02 -223.366042 1.144742 BFGS: 7 16:29:02 -223.415966 1.118853 BFGS: 8 16:29:02 -223.462159 1.089079 BFGS: 9 16:29:02 -223.504444 1.056510 BFGS: 10 16:29:02 -223.545940 1.021075 BFGS: 11 16:29:02 -223.589524 0.983593 BFGS: 12 16:29:02 -223.627259 0.944702 BFGS: 13 16:29:02 -223.664141 0.904477 BFGS: 14 16:29:02 -223.699905 0.863324 BFGS: 15 16:29:02 -223.734179 0.821496 BFGS: 16 16:29:02 -223.767157 0.779231 BFGS: 17 16:29:02 -223.797746 0.736937 BFGS: 18 16:29:02 -223.827987 0.694396 BFGS: 19 16:29:02 -223.856297 0.652012 BFGS: 20 16:29:02 -223.883625 0.609882 BFGS: 21 16:29:02 -223.907364 0.568769 BFGS: 22 16:29:02 -223.931684 0.527659 BFGS: 23 16:29:02 -223.952403 0.487726 BFGS: 24 16:29:02 -223.969559 0.448273 BFGS: 25 16:29:02 -223.989483 0.409672 BFGS: 26 16:29:02 -224.005927 0.397995 BFGS: 27 16:29:02 -224.022853 0.398383 BFGS: 28 16:29:02 -224.034658 0.398880 BFGS: 29 16:29:02 -224.049651 0.398884 BFGS: 30 16:29:02 -224.062923 0.398829 BFGS: 31 16:29:02 -224.075983 0.398646 BFGS: 32 16:29:02 -224.088282 0.398412 BFGS: 33 16:29:02 -224.097809 0.398192 BFGS: 34 16:29:02 -224.109019 0.397978 BFGS: 35 16:29:02 -224.119859 0.397809 BFGS: 36 16:29:02 -224.128343 0.397884 BFGS: 37 16:29:02 -224.138758 0.397853 BFGS: 38 16:29:02 -224.143952 0.398579 BFGS: 39 16:29:02 -224.153276 0.398851 BFGS: 40 16:29:02 -224.163568 0.399052 BFGS: 41 16:29:02 -224.174129 0.399310 BFGS: 42 16:29:02 -224.184880 0.399630 BFGS: 43 16:29:02 -224.195780 0.400003 BFGS: 44 16:29:02 -224.201507 0.401028 BFGS: 45 16:29:02 -224.211800 0.401699 BFGS: 46 16:29:02 -224.221260 0.402499 BFGS: 47 16:29:02 -224.232483 0.403191 BFGS: 48 16:29:02 -224.244297 0.403786 BFGS: 49 16:29:02 -224.254402 0.404384 BFGS: 50 16:29:02 -224.259471 0.405404 BFGS: 51 16:29:02 -224.271735 0.406020 BFGS: 52 16:29:02 -224.284145 0.406554 BFGS: 53 16:29:02 -224.288720 0.407268 BFGS: 54 16:29:02 -224.301738 0.407851 BFGS: 55 16:29:02 -224.314932 0.408283 BFGS: 56 16:29:02 -224.328343 0.408553 BFGS: 57 16:29:02 -224.341719 0.408718 BFGS: 58 16:29:02 -224.355358 0.408730 BFGS: 59 16:29:02 -224.369048 0.408600 BFGS: 60 16:29:02 -224.382832 0.408321 BFGS: 61 16:29:02 -224.396837 0.407881 BFGS: 62 16:29:02 -224.410871 0.407284 BFGS: 63 16:29:02 -224.424946 0.406521 BFGS: 64 16:29:02 -224.439017 0.405583 BFGS: 65 16:29:02 -224.452433 0.404516 BFGS: 66 16:29:02 -224.466565 0.403222 BFGS: 67 16:29:02 -224.478897 0.401822 BFGS: 68 16:29:02 -224.492215 0.400285 BFGS: 69 16:29:02 -224.506667 0.398521 BFGS: 70 16:29:02 -224.520106 0.396554 BFGS: 71 16:29:02 -224.534583 0.394349 BFGS: 72 16:29:02 -224.546016 0.392089 BFGS: 73 16:29:02 -224.560493 0.389515 BFGS: 74 16:29:02 -224.575056 0.386642 BFGS: 75 16:29:02 -224.589543 0.383481 BFGS: 76 16:29:02 -224.604102 0.380029 BFGS: 77 16:29:02 -224.618260 0.376309 BFGS: 78 16:29:02 -224.632777 0.372280 BFGS: 79 16:29:02 -224.646226 0.368099 BFGS: 80 16:29:02 -224.659645 0.363643 BFGS: 81 16:29:02 -224.673036 0.358694 BFGS: 82 16:29:02 -224.686837 0.353456 BFGS: 83 16:29:02 -224.700107 0.348039 BFGS: 84 16:29:02 -224.714282 0.342150 BFGS: 85 16:29:02 -224.727429 0.336032 BFGS: 86 16:29:02 -224.741002 0.329486 BFGS: 87 16:29:02 -224.754987 0.330406 BFGS: 88 16:29:02 -224.765857 0.331835 BFGS: 89 16:29:02 -224.775512 0.332773 BFGS: 90 16:29:02 -224.788784 0.333707 BFGS: 91 16:29:02 -224.802401 0.334557 BFGS: 92 16:29:02 -224.815848 0.335411 BFGS: 93 16:29:02 -224.829354 0.336141 BFGS: 94 16:29:02 -224.840548 0.336718 BFGS: 95 16:29:02 -224.853460 0.337365 BFGS: 96 16:29:02 -224.865509 0.337884 BFGS: 97 16:29:02 -224.878449 0.338147 BFGS: 98 16:29:02 -224.889601 0.338147 BFGS: 99 16:29:02 -224.900955 0.337984 BFGS: 100 16:29:02 -224.913483 0.337461 BFGS: 101 16:29:03 -224.925935 0.336512 BFGS: 102 16:29:03 -224.938278 0.335041 BFGS: 103 16:29:03 -224.949312 0.332840 BFGS: 104 16:29:03 -224.958288 0.329788 BFGS: 105 16:29:03 -224.967368 0.326395 BFGS: 106 16:29:03 -224.979538 0.320881 BFGS: 107 16:29:03 -224.992030 0.313082 BFGS: 108 16:29:03 -225.003559 0.302032 BFGS: 109 16:29:03 -225.017944 0.284697 BFGS: 110 16:29:03 -225.034928 0.253605 BFGS: 111 16:29:03 -225.051487 0.215138 BFGS: 112 16:29:03 -225.068833 0.211434 BFGS: 113 16:29:03 -225.082259 0.210653 BFGS: 114 16:29:03 -225.094893 0.203522 BFGS: 115 16:29:03 -225.106520 0.193809 BFGS: 116 16:29:03 -225.117442 0.183065 BFGS: 117 16:29:03 -225.127795 0.171990 BFGS: 118 16:29:03 -225.139816 0.160901 BFGS: 119 16:29:03 -225.148777 0.149937 BFGS: 120 16:29:03 -225.159983 0.139445 BFGS: 121 16:29:03 -225.172077 0.129374 BFGS: 122 16:29:03 -225.179347 0.118826 BFGS: 123 16:29:03 -225.185941 0.108685 BFGS: 124 16:29:03 -225.191869 0.098847 BFGS: 125 16:29:03 -225.198836 0.089273 BFGS: 126 16:29:03 -225.203520 0.080065 BFGS: 127 16:29:03 -225.207500 0.071013 BFGS: 128 16:29:03 -225.210816 0.062124 BFGS: 129 16:29:03 -225.214549 0.053523 BFGS: 130 16:29:03 -225.216547 0.044874 BFGS: 131 16:29:03 -225.217707 0.036111 BFGS: 132 16:29:03 -225.218369 0.028057 BFGS: 133 16:29:03 -225.218559 0.025409 BFGS: 134 16:29:03 -225.219352 0.014581 BFGS: 135 16:29:03 -225.219787 0.015054 BFGS: 136 16:29:03 -225.219774 0.010792 BFGS: 137 16:29:03 -225.219787 0.006439 BFGS: 138 16:29:03 -225.219790 0.003661 BFGS: 139 16:29:03 -225.219793 0.001469 BFGS: 140 16:29:03 -225.219781 0.000781 BFGS: 141 16:29:03 -225.219779 0.000187 BFGS: 142 16:29:03 -225.219784 0.000024 BFGS: 143 16:29:03 -225.219779 0.000001 BFGS: 144 16:29:03 -225.219788 0.000000 BFGS: 145 16:29:03 -225.219787 0.000000 BFGS: 146 16:29:03 -225.219784 0.000000 BFGS: 147 16:29:03 -225.219788 0.000000 BFGS: 148 16:29:03 -225.219785 0.000000 BFGS: 149 16:29:03 -225.219788 0.000000 BFGS: 150 16:29:03 -225.219787 0.000000 BFGS: 151 16:29:03 -225.219785 0.000000 BFGS: 152 16:29:03 -225.219790 0.000000 BFGS: 153 16:29:03 -225.219785 0.000000 BFGS: 154 16:29:03 -225.219788 0.000000 BFGS: 155 16:29:03 -225.219785 0.000000 BFGS: 156 16:29:03 -225.219826 0.000059 BFGS: 157 16:29:03 -225.219782 0.000049 BFGS: 158 16:29:03 -225.219780 0.000022 BFGS: 159 16:29:03 -225.219780 0.000006 BFGS: 160 16:29:03 -225.219779 0.000006 BFGS: 161 16:29:03 -225.219785 0.000001 BFGS: 162 16:29:03 -225.219780 0.000001 BFGS: 163 16:29:03 -225.219779 0.000000 BFGS: 164 16:29:03 -225.219781 0.000000 BFGS: 165 16:29:03 -225.219784 0.000022 BFGS: 166 16:29:03 -225.219780 0.000001 BFGS: 167 16:29:03 -225.219780 0.000000 BFGS: 168 16:29:03 -225.219782 0.000000 BFGS: 169 16:29:03 -225.219781 0.000000 BFGS: 170 16:29:03 -225.219789 0.000001 BFGS: 171 16:29:03 -225.219781 0.000000 BFGS: 172 16:29:03 -225.219781 0.000000 BFGS: 173 16:29:03 -225.219781 0.000000 BFGS: 174 16:29:03 -225.219781 0.000000 BFGS: 175 16:29:03 -225.219781 0.000000 BFGS: 176 16:29:03 -225.219781 0.000000 BFGS: 177 16:29:03 -225.219781 0.000000 BFGS: 178 16:29:03 -225.219781 0.000000 BFGS: 179 16:29:03 -225.219781 0.000000 BFGS: 180 16:29:03 -225.219781 0.000000 BFGS: 181 16:29:03 -225.219781 0.000000 BFGS: 182 16:29:03 -225.219781 0.000000 BFGS: 183 16:29:03 -225.219781 0.000000 BFGS: 184 16:29:03 -225.219781 0.000000 BFGS: 185 16:29:03 -225.219781 0.000000 BFGS: 186 16:29:03 -225.219781 0.000000 BFGS: 187 16:29:03 -225.219781 0.000000 BFGS: 188 16:29:03 -225.219819 0.000059 BFGS: 189 16:29:03 -225.219783 0.000045 BFGS: 190 16:29:03 -225.219781 0.000016 BFGS: 191 16:29:03 -225.219786 0.000013 BFGS: 192 16:29:03 -225.219781 0.000013 BFGS: 193 16:29:03 -225.219785 0.000011 BFGS: 194 16:29:03 -225.219783 0.000004 BFGS: 195 16:29:03 -225.219820 0.000059 BFGS: 196 16:29:03 -225.219783 0.000003 BFGS: 197 16:29:03 -225.219785 0.000002 BFGS: 198 16:29:03 -225.219786 0.000000 BFGS: 199 16:29:03 -225.219787 0.000001 BFGS: 200 16:29:03 -225.219787 0.000001 BFGS: 201 16:29:03 -225.219785 0.000001 BFGS: 202 16:29:03 -225.219785 0.000001 BFGS: 203 16:29:03 -225.219785 0.000001 BFGS: 204 16:29:03 -225.219785 0.000001 BFGS: 205 16:29:03 -225.219786 0.000001 BFGS: 206 16:29:03 -225.219786 0.000001 BFGS: 207 16:29:03 -225.219785 0.000001 BFGS: 208 16:29:03 -225.219785 0.000001 BFGS: 209 16:29:03 -225.219785 0.000001 BFGS: 210 16:29:03 -225.219785 0.000001 BFGS: 211 16:29:03 -225.219785 0.000001 BFGS: 212 16:29:03 -225.219785 0.000001 BFGS: 213 16:29:03 -225.219787 0.000001 BFGS: 214 16:29:03 -225.219786 0.000001 BFGS: 215 16:29:03 -225.219789 0.000002 BFGS: 216 16:29:03 -225.219786 0.000001 BFGS: 217 16:29:03 -225.219824 0.000058 BFGS: 218 16:29:03 -225.219783 0.000001 BFGS: 219 16:29:03 -225.219784 0.000001 BFGS: 220 16:29:03 -225.219784 0.000001 BFGS: 221 16:29:03 -225.219779 0.000002 BFGS: 222 16:29:03 -225.219786 0.000002 BFGS: 223 16:29:03 -225.219786 0.000001 BFGS: 224 16:29:03 -225.219780 0.000007 BFGS: 225 16:29:03 -225.219786 0.000001 BFGS: 226 16:29:03 -225.219785 0.000001 BFGS: 227 16:29:03 -225.219788 0.000001 BFGS: 228 16:29:03 -225.219791 0.000001 BFGS: 229 16:29:03 -225.219788 0.000000 BFGS: 230 16:29:03 -225.219789 0.000000 BFGS: 231 16:29:03 -225.219786 0.000000 BFGS: 232 16:29:03 -225.219789 0.000000 BFGS: 233 16:29:03 -225.219789 0.000000 BFGS: 234 16:29:03 -225.219789 0.000000 BFGS: 235 16:29:03 -225.219824 0.000059 BFGS: 236 16:29:03 -225.219780 0.000025 BFGS: 237 16:29:03 -225.219779 0.000015 BFGS: 238 16:29:03 -225.219780 0.000011 BFGS: 239 16:29:03 -225.219781 0.000005 BFGS: 240 16:29:03 -225.219781 0.000000 BFGS: 241 16:29:03 -225.219782 0.000000 BFGS: 242 16:29:03 -225.219779 0.000000 BFGS: 243 16:29:03 -225.219779 0.000000 BFGS: 244 16:29:03 -225.219782 0.000000 BFGS: 245 16:29:03 -225.219781 0.000000 BFGS: 246 16:29:03 -225.219779 0.000000 BFGS: 247 16:29:03 -225.219781 0.000000 BFGS: 248 16:29:03 -225.219779 0.000000 BFGS: 249 16:29:03 -225.219781 0.000000 BFGS: 250 16:29:03 -225.219781 0.000000 BFGS: 251 16:29:03 -225.219779 0.000000 BFGS: 252 16:29:03 -225.219781 0.000000 BFGS: 253 16:29:03 -225.219780 0.000000 BFGS: 254 16:29:03 -225.219781 0.000000 BFGS: 255 16:29:03 -225.219780 0.000000 BFGS: 256 16:29:04 -225.219780 0.000000 BFGS: 257 16:29:04 -225.219780 0.000000 BFGS: 258 16:29:04 -225.219780 0.000000 Minimization converged after 258 steps. Maximum force component: 6.080997898445705e-09 eV/Angstrom Maximum stress component: 4.283106018102643e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 1.89510430e-34 0.00000000e+00] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.89410908e-34 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.63405424e-01 8.36594576e-01 0.00000000e+00] [1.63405424e-01 3.26810848e-01 4.85998948e-37] [6.73189152e-01 8.36594576e-01 0.00000000e+00] [8.36594576e-01 1.63405424e-01 1.53915222e-36] [8.36594576e-01 6.73189152e-01 0.00000000e+00] [3.26810848e-01 1.63405424e-01 0.00000000e+00] [3.36053369e-01 0.00000000e+00 1.00000000e+00] [1.00000000e+00 3.36053369e-01 1.00000000e+00] [6.63946631e-01 6.63946631e-01 1.00000000e+00] [1.00000000e+00 6.63946631e-01 8.07502953e-11] [6.63946631e-01 1.29245914e-31 8.07502953e-11] [3.36053369e-01 3.36053369e-01 8.07502953e-11]] cellpar = Cell([[9.387862572773322, -1.9198762977794334e-17, 1.4696545925694173e-36], [-4.693931286386661, 8.130127475258831, 1.4592578048159711e-36], [-1.1711645033188565e-36, 1.6182618372681428e-36, 5.340877587543417]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.70169893e-09 1.55982661e-09 -1.99470257e-48] [ 3.82853571e-26 -3.11965321e-09 -8.41903728e-46] [ 2.70169893e-09 1.55982661e-09 8.43898431e-46] [ 2.70169893e-09 -1.55982661e-09 1.99470257e-48] [-3.82853571e-26 3.11965321e-09 8.41903728e-46] [-2.70169893e-09 -1.55982661e-09 -8.43898431e-46] [-6.08099790e-09 1.24360190e-26 1.18488842e-09] [ 3.04049895e-09 -5.26629866e-09 1.18488842e-09] [ 3.04049895e-09 5.26629866e-09 1.18488842e-09] [-3.04049895e-09 5.26629866e-09 -1.18488842e-09] [ 6.08099790e-09 -1.24360190e-26 -1.18488842e-09] [-3.04049895e-09 -5.26629866e-09 -1.18488842e-09]] stress = [ 2.56257812e-11 2.56257812e-11 -4.28310602e-11 -7.56970949e-34 -1.31111214e-33 2.39183766e-27] energy per atom = -12.512209980762565 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hP18_162_fgi_k, while relaxed is A2B_hP18_191_fgl_j. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.