element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP12_60_d_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1143', '1.2352283', '1.1008677', '0.8479227', '0.26915647', '0.61764058', '0.080012681'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.26915647 0.61764058 0.08001268] [0. 0.8479227 0.25 ]] spacegroup = 60 cell = [[4.1143, 0, 0], [0, 5.0821, 0], [0, 0, 4.5293]] ========================================= Step Time Energy fmax BFGS: 0 16:16:37 -4.947911 3.692201 BFGS: 1 16:16:37 -5.953383 3.893706 BFGS: 2 16:16:37 -7.044770 4.073015 BFGS: 3 16:16:37 -8.225957 4.167528 BFGS: 4 16:16:37 -9.473075 4.095297 BFGS: 5 16:16:37 -10.555360 3.735363 BFGS: 6 16:16:37 -11.562074 3.126127 BFGS: 7 16:16:37 -12.469989 2.799110 BFGS: 8 16:16:37 -13.162152 2.503176 BFGS: 9 16:16:37 -13.589015 2.059767 BFGS: 10 16:16:37 -13.900275 1.616045 BFGS: 11 16:16:37 -14.152346 1.260613 BFGS: 12 16:16:38 -14.361902 1.029507 BFGS: 13 16:16:38 -14.532765 0.850195 BFGS: 14 16:16:38 -14.668630 0.718097 BFGS: 15 16:16:38 -14.774836 0.630867 BFGS: 16 16:16:38 -14.856977 0.563133 BFGS: 17 16:16:38 -14.920473 0.508247 BFGS: 18 16:16:38 -14.970141 0.462147 BFGS: 19 16:16:38 -15.009978 0.422256 BFGS: 20 16:16:38 -15.043147 0.431767 BFGS: 21 16:16:38 -15.071873 0.461671 BFGS: 22 16:16:38 -15.097584 0.484658 BFGS: 23 16:16:38 -15.121270 0.501945 BFGS: 24 16:16:38 -15.143652 0.514249 BFGS: 25 16:16:38 -15.165122 0.522754 BFGS: 26 16:16:38 -15.185942 0.527694 BFGS: 27 16:16:38 -15.206276 0.529196 BFGS: 28 16:16:38 -15.226225 0.527309 BFGS: 29 16:16:38 -15.245840 0.522021 BFGS: 30 16:16:39 -15.265132 0.513270 BFGS: 31 16:16:39 -15.284078 0.500950 BFGS: 32 16:16:39 -15.302615 0.484904 BFGS: 33 16:16:39 -15.320637 0.464927 BFGS: 34 16:16:39 -15.337991 0.440517 BFGS: 35 16:16:39 -15.354508 0.410595 BFGS: 36 16:16:39 -15.369956 0.375455 BFGS: 37 16:16:39 -15.384177 0.335388 BFGS: 38 16:16:39 -15.397490 0.290676 BFGS: 39 16:16:39 -15.411426 0.253975 BFGS: 40 16:16:39 -15.428951 0.265111 BFGS: 41 16:16:39 -15.452873 0.272174 BFGS: 42 16:16:39 -15.485346 0.277071 BFGS: 43 16:16:39 -15.521148 0.275437 BFGS: 44 16:16:39 -15.545507 0.263036 BFGS: 45 16:16:39 -15.553686 0.252199 BFGS: 46 16:16:39 -15.568879 0.232424 BFGS: 47 16:16:39 -15.585171 0.255638 BFGS: 48 16:16:39 -15.601894 0.270064 BFGS: 49 16:16:39 -15.618402 0.271696 BFGS: 50 16:16:39 -15.634432 0.265654 BFGS: 51 16:16:39 -15.649982 0.255739 BFGS: 52 16:16:39 -15.665067 0.261548 BFGS: 53 16:16:39 -15.679790 0.279830 BFGS: 54 16:16:39 -15.694262 0.296302 BFGS: 55 16:16:39 -15.708578 0.311008 BFGS: 56 16:16:39 -15.722811 0.323983 BFGS: 57 16:16:39 -15.737027 0.335174 BFGS: 58 16:16:39 -15.751100 0.344463 BFGS: 59 16:16:39 -15.765122 0.351938 BFGS: 60 16:16:39 -15.779134 0.357645 BFGS: 61 16:16:40 -15.793148 0.361586 BFGS: 62 16:16:40 -15.807161 0.363736 BFGS: 63 16:16:40 -15.821156 0.364038 BFGS: 64 16:16:40 -15.835109 0.362411 BFGS: 65 16:16:40 -15.848989 0.358747 BFGS: 66 16:16:40 -15.862756 0.352906 BFGS: 67 16:16:40 -15.876390 0.345574 BFGS: 68 16:16:40 -15.889724 0.335978 BFGS: 69 16:16:40 -15.902607 0.325120 BFGS: 70 16:16:40 -15.914971 0.312307 BFGS: 71 16:16:40 -15.926850 0.296900 BFGS: 72 16:16:40 -15.938248 0.278549 BFGS: 73 16:16:40 -15.949115 0.256858 BFGS: 74 16:16:40 -15.959369 0.231329 BFGS: 75 16:16:40 -15.968909 0.213871 BFGS: 76 16:16:40 -15.977619 0.232514 BFGS: 77 16:16:40 -15.985385 0.252030 BFGS: 78 16:16:40 -15.992138 0.272133 BFGS: 79 16:16:40 -15.998032 0.291840 BFGS: 80 16:16:40 -16.003116 0.298821 BFGS: 81 16:16:40 -16.011154 0.287711 BFGS: 82 16:16:40 -16.020172 0.259688 BFGS: 83 16:16:40 -16.028723 0.226709 BFGS: 84 16:16:40 -16.037231 0.190902 BFGS: 85 16:16:40 -16.045754 0.175143 BFGS: 86 16:16:40 -16.054575 0.156508 BFGS: 87 16:16:40 -16.064513 0.207421 BFGS: 88 16:16:40 -16.070982 0.227306 BFGS: 89 16:16:40 -16.076975 0.234891 BFGS: 90 16:16:40 -16.082821 0.236155 BFGS: 91 16:16:40 -16.088559 0.233575 BFGS: 92 16:16:40 -16.094133 0.228610 BFGS: 93 16:16:40 -16.099524 0.221727 BFGS: 94 16:16:40 -16.104700 0.213291 BFGS: 95 16:16:40 -16.109627 0.203584 BFGS: 96 16:16:40 -16.114279 0.192821 BFGS: 97 16:16:40 -16.118635 0.181168 BFGS: 98 16:16:40 -16.122679 0.168756 BFGS: 99 16:16:40 -16.126401 0.155694 BFGS: 100 16:16:40 -16.129797 0.142077 BFGS: 101 16:16:40 -16.132868 0.130947 BFGS: 102 16:16:40 -16.135620 0.142300 BFGS: 103 16:16:40 -16.138066 0.153688 BFGS: 104 16:16:41 -16.140225 0.165052 BFGS: 105 16:16:41 -16.142127 0.176363 BFGS: 106 16:16:41 -16.143800 0.187596 BFGS: 107 16:16:41 -16.145280 0.198660 BFGS: 108 16:16:41 -16.146604 0.209487 BFGS: 109 16:16:41 -16.147806 0.220027 BFGS: 110 16:16:41 -16.148917 0.230234 BFGS: 111 16:16:41 -16.149972 0.240055 BFGS: 112 16:16:41 -16.151009 0.249406 BFGS: 113 16:16:41 -16.152084 0.258128 BFGS: 114 16:16:41 -16.153284 0.265878 BFGS: 115 16:16:41 -16.154790 0.271829 BFGS: 116 16:16:41 -16.156567 0.271038 BFGS: 117 16:16:41 -16.158153 0.259279 BFGS: 118 16:16:41 -16.159234 0.245026 BFGS: 119 16:16:41 -16.159943 0.232580 BFGS: 120 16:16:41 -16.160461 0.220787 BFGS: 121 16:16:41 -16.160812 0.209854 BFGS: 122 16:16:41 -16.160970 0.205717 BFGS: 123 16:16:41 -16.161099 0.203042 BFGS: 124 16:16:41 -16.161142 0.204039 BFGS: 125 16:16:41 -16.161175 0.206671 BFGS: 126 16:16:41 -16.161185 0.207759 BFGS: 127 16:16:41 -16.161200 0.210004 BFGS: 128 16:16:41 -16.161210 0.210848 BFGS: 129 16:16:41 -16.161263 0.213826 BFGS: 130 16:16:41 -16.161375 0.217551 BFGS: 131 16:16:41 -16.161695 0.224059 BFGS: 132 16:16:41 -16.162338 0.231458 BFGS: 133 16:16:41 -16.163314 0.237792 BFGS: 134 16:16:41 -16.164651 0.243119 BFGS: 135 16:16:41 -16.166332 0.247567 BFGS: 136 16:16:41 -16.168316 0.251236 BFGS: 137 16:16:41 -16.170603 0.254123 BFGS: 138 16:16:41 -16.173196 0.256272 BFGS: 139 16:16:41 -16.176059 0.257697 BFGS: 140 16:16:41 -16.179236 0.258362 BFGS: 141 16:16:41 -16.182593 0.258497 BFGS: 142 16:16:41 -16.186145 0.258215 BFGS: 143 16:16:41 -16.189887 0.257562 BFGS: 144 16:16:41 -16.193796 0.256613 BFGS: 145 16:16:41 -16.197825 0.255429 BFGS: 146 16:16:41 -16.201947 0.253579 BFGS: 147 16:16:41 -16.206231 0.251144 BFGS: 148 16:16:41 -16.210644 0.248315 BFGS: 149 16:16:41 -16.215154 0.245176 BFGS: 150 16:16:41 -16.219738 0.241769 BFGS: 151 16:16:41 -16.224376 0.238127 BFGS: 152 16:16:41 -16.229048 0.234282 BFGS: 153 16:16:41 -16.233736 0.230263 BFGS: 154 16:16:41 -16.238422 0.226100 BFGS: 155 16:16:41 -16.243089 0.221819 BFGS: 156 16:16:41 -16.247724 0.217448 BFGS: 157 16:16:41 -16.252312 0.213008 BFGS: 158 16:16:41 -16.256843 0.208524 BFGS: 159 16:16:41 -16.261306 0.204015 BFGS: 160 16:16:41 -16.265693 0.199501 BFGS: 161 16:16:41 -16.269991 0.194679 BFGS: 162 16:16:41 -16.274243 0.189695 BFGS: 163 16:16:41 -16.278425 0.184671 BFGS: 164 16:16:41 -16.282518 0.179451 BFGS: 165 16:16:41 -16.286522 0.173911 BFGS: 166 16:16:41 -16.290448 0.168215 BFGS: 167 16:16:41 -16.294275 0.162441 BFGS: 168 16:16:41 -16.297995 0.156615 BFGS: 169 16:16:41 -16.301599 0.150758 BFGS: 170 16:16:41 -16.305082 0.144887 BFGS: 171 16:16:41 -16.308437 0.139017 BFGS: 172 16:16:41 -16.311663 0.133161 BFGS: 173 16:16:41 -16.314754 0.127332 BFGS: 174 16:16:41 -16.317711 0.121539 BFGS: 175 16:16:41 -16.320531 0.115793 BFGS: 176 16:16:41 -16.323215 0.110102 BFGS: 177 16:16:41 -16.325762 0.104472 BFGS: 178 16:16:41 -16.328173 0.098910 BFGS: 179 16:16:41 -16.330451 0.093421 BFGS: 180 16:16:41 -16.332595 0.088011 BFGS: 181 16:16:41 -16.334610 0.082684 BFGS: 182 16:16:41 -16.336496 0.077443 BFGS: 183 16:16:41 -16.338256 0.072292 BFGS: 184 16:16:41 -16.339894 0.067234 BFGS: 185 16:16:41 -16.341411 0.062270 BFGS: 186 16:16:41 -16.342812 0.057404 BFGS: 187 16:16:41 -16.344099 0.052641 BFGS: 188 16:16:41 -16.345277 0.048015 BFGS: 189 16:16:41 -16.346349 0.043566 BFGS: 190 16:16:41 -16.347320 0.039360 BFGS: 191 16:16:41 -16.348203 0.035864 BFGS: 192 16:16:41 -16.349014 0.032822 BFGS: 193 16:16:41 -16.349763 0.029948 BFGS: 194 16:16:41 -16.350455 0.027219 BFGS: 195 16:16:41 -16.351094 0.024636 BFGS: 196 16:16:41 -16.351684 0.022197 BFGS: 197 16:16:41 -16.352229 0.019897 BFGS: 198 16:16:41 -16.352733 0.017732 BFGS: 199 16:16:41 -16.353199 0.015698 BFGS: 200 16:16:42 -16.353629 0.013789 BFGS: 201 16:16:42 -16.354027 0.012001 BFGS: 202 16:16:42 -16.354394 0.010329 BFGS: 203 16:16:42 -16.354733 0.008771 BFGS: 204 16:16:42 -16.355045 0.007421 BFGS: 205 16:16:42 -16.355334 0.007252 BFGS: 206 16:16:42 -16.355600 0.007122 BFGS: 207 16:16:42 -16.355846 0.007021 BFGS: 208 16:16:42 -16.356072 0.006940 BFGS: 209 16:16:42 -16.356280 0.006870 BFGS: 210 16:16:42 -16.356472 0.006803 BFGS: 211 16:16:42 -16.356647 0.006734 BFGS: 212 16:16:42 -16.356809 0.006657 BFGS: 213 16:16:42 -16.356957 0.006568 BFGS: 214 16:16:42 -16.357092 0.006463 BFGS: 215 16:16:42 -16.357216 0.006340 BFGS: 216 16:16:42 -16.357329 0.006196 BFGS: 217 16:16:42 -16.357431 0.006111 BFGS: 218 16:16:42 -16.357523 0.006083 BFGS: 219 16:16:42 -16.357607 0.005999 BFGS: 220 16:16:42 -16.357681 0.005862 BFGS: 221 16:16:42 -16.357748 0.005673 BFGS: 222 16:16:42 -16.357807 0.005434 BFGS: 223 16:16:42 -16.357859 0.005146 BFGS: 224 16:16:42 -16.357898 0.004859 BFGS: 225 16:16:42 -16.357902 0.003533 BFGS: 226 16:16:42 -16.357909 0.003169 BFGS: 227 16:16:42 -16.357922 0.000726 BFGS: 228 16:16:42 -16.357923 0.000160 BFGS: 229 16:16:42 -16.357923 0.000054 BFGS: 230 16:16:42 -16.357923 0.000022 BFGS: 231 16:16:42 -16.357923 0.000005 BFGS: 232 16:16:42 -16.357923 0.000002 BFGS: 233 16:16:42 -16.357923 0.000000 BFGS: 234 16:16:42 -16.357923 0.000000 BFGS: 235 16:16:42 -16.357923 0.000000 BFGS: 236 16:16:42 -16.357923 0.000000 Minimization converged after 236 steps. Maximum force component: 1.2226325454036933e-09 eV/Angstrom Maximum stress component: 4.007407581792798e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 6.74719849e-01 8.66383412e-11] [2.50000000e-01 8.25280151e-01 5.00000000e-01] [7.50000000e-01 6.74719849e-01 5.00000000e-01] [7.50000000e-01 8.25280151e-01 1.00000000e+00] [7.50000000e-01 3.25280151e-01 1.00000000e+00] [7.50000000e-01 1.74719849e-01 5.00000000e-01] [2.50000000e-01 3.25280151e-01 5.00000000e-01] [2.50000000e-01 1.74719849e-01 8.66383476e-11] [0.00000000e+00 7.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [1.69700885e-32 2.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[4.22068001187375, -3.1106845306056736e-35, 0.0], [-5.244207668157885e-35, 9.210589293628622, 0.0], [0.0, 0.0, 4.220680011469501]]) forces = [[-4.38354368e-10 -6.51902449e-10 -1.22263255e-09] [ 4.38354368e-10 6.51902449e-10 -1.22263255e-09] [ 4.38354368e-10 -6.51902449e-10 1.22263255e-09] [-4.38354368e-10 6.51902449e-10 1.22263255e-09] [ 4.38354368e-10 6.51902449e-10 1.22263255e-09] [-4.38354368e-10 -6.51902449e-10 1.22263255e-09] [-4.38354368e-10 6.51902449e-10 -1.22263255e-09] [ 4.38354368e-10 -6.51902449e-10 -1.22263255e-09] [ 2.08095591e-31 1.03441840e-09 1.04047795e-31] [ 5.88963933e-45 -1.03441840e-09 0.00000000e+00] [-2.08095591e-31 -1.03441840e-09 0.00000000e+00] [-5.88963933e-45 1.03441840e-09 0.00000000e+00]] stress = [-5.76715807e-12 2.85388038e-11 -4.00740758e-11 0.00000000e+00 0.00000000e+00 1.26826675e-33] energy per atom = -1.363160242061696 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP12_60_d_c, while relaxed is A2B_tP6_137_d_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.