element(s): ['Si'] AFLOW prototype label: A_cF8_227_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4673'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[5.4673, 0, 0], [0, 5.4673, 0], [0, 0, 5.4673]] ========================================= Step Time Energy fmax BFGS: 0 15:42:44 -217.678643 30.932943 BFGS: 1 15:42:44 -216.356227 30.119574 BFGS: 2 15:42:44 -215.057637 30.433995 BFGS: 3 15:42:44 -213.773201 29.652617 BFGS: 4 15:42:44 -212.502607 28.892655 BFGS: 5 15:42:44 -211.244972 27.076942 BFGS: 6 15:42:44 -210.000023 26.368566 BFGS: 7 15:42:44 -208.767428 25.680062 BFGS: 8 15:42:44 -207.497116 26.068216 BFGS: 9 15:42:44 -206.288991 24.371733 BFGS: 10 15:42:44 -205.092418 23.739482 BFGS: 11 15:42:44 -203.906436 23.125167 BFGS: 12 15:42:44 -202.731057 22.528272 BFGS: 13 15:42:44 -201.500877 21.962798 BFGS: 14 15:42:44 -200.347813 21.398851 BFGS: 15 15:42:44 -199.204687 20.850930 BFGS: 16 15:42:44 -198.071086 20.318613 BFGS: 17 15:42:44 -196.946973 19.801446 BFGS: 18 15:42:44 -195.832222 19.298992 BFGS: 19 15:42:44 -194.726547 18.810850 BFGS: 20 15:42:44 -193.630023 18.336584 BFGS: 21 15:42:44 -192.509814 17.882695 BFGS: 22 15:42:44 -191.432159 17.434763 BFGS: 23 15:42:44 -190.363664 17.896353 BFGS: 24 15:42:44 -189.303177 16.576633 BFGS: 25 15:42:44 -188.251713 16.165693 BFGS: 26 15:42:44 -187.197688 15.768623 BFGS: 27 15:42:44 -186.164014 16.239175 BFGS: 28 15:42:44 -185.138062 15.003256 BFGS: 29 15:42:44 -184.121124 15.476621 BFGS: 30 15:42:44 -183.112003 14.280290 BFGS: 31 15:42:44 -182.111460 13.933912 BFGS: 32 15:42:44 -181.119121 13.597204 BFGS: 33 15:42:44 -180.135133 13.269860 BFGS: 34 15:42:44 -179.159189 12.951615 BFGS: 35 15:42:45 -178.191425 12.642183 BFGS: 36 15:42:45 -177.231777 12.341292 BFGS: 37 15:42:45 -176.263890 12.051795 BFGS: 38 15:42:45 -175.320720 11.767141 BFGS: 39 15:42:45 -174.385611 11.490270 BFGS: 40 15:42:45 -173.458314 11.220963 BFGS: 41 15:42:45 -172.538941 10.469029 BFGS: 42 15:42:45 -171.627396 10.218147 BFGS: 43 15:42:45 -170.723692 9.974142 BFGS: 44 15:42:45 -169.794732 9.742951 BFGS: 45 15:42:45 -168.907433 9.511901 BFGS: 46 15:42:45 -168.027764 9.287128 BFGS: 47 15:42:45 -167.155661 9.068447 BFGS: 48 15:42:45 -166.291186 8.855656 BFGS: 49 15:42:45 -165.434266 8.648580 BFGS: 50 15:42:45 -164.584699 8.447065 BFGS: 51 15:42:45 -163.742577 8.250925 BFGS: 52 15:42:45 -162.907829 8.060003 BFGS: 53 15:42:45 -162.080408 7.874140 BFGS: 54 15:42:45 -161.260285 7.693181 BFGS: 55 15:42:45 -160.447369 7.516986 BFGS: 56 15:42:45 -159.641641 7.345405 BFGS: 57 15:42:45 -158.843047 7.178301 BFGS: 58 15:42:45 -158.018548 7.021200 BFGS: 59 15:42:45 -157.234909 6.862505 BFGS: 60 15:42:45 -156.458133 6.707912 BFGS: 61 15:42:45 -155.688259 6.557287 BFGS: 62 15:42:45 -154.925263 6.410511 BFGS: 63 15:42:45 -154.169037 6.267476 BFGS: 64 15:42:45 -153.419539 6.128071 BFGS: 65 15:42:45 -152.676683 5.992187 BFGS: 66 15:42:45 -151.940475 5.859720 BFGS: 67 15:42:45 -151.210823 5.730575 BFGS: 68 15:42:45 -150.471203 5.607314 BFGS: 69 15:42:45 -149.754880 5.484454 BFGS: 70 15:42:45 -149.044924 5.364633 BFGS: 71 15:42:45 -148.341291 5.247761 BFGS: 72 15:42:45 -147.643920 5.133757 BFGS: 73 15:42:45 -146.952743 5.022534 BFGS: 74 15:42:45 -146.267723 4.914015 BFGS: 75 15:42:45 -145.588763 4.808125 BFGS: 76 15:42:45 -144.915824 4.704787 BFGS: 77 15:42:45 -144.248905 4.603923 BFGS: 78 15:42:45 -143.587868 4.505468 BFGS: 79 15:42:45 -142.932667 4.409359 BFGS: 80 15:42:45 -142.283342 4.315514 BFGS: 81 15:42:45 -141.639661 4.223892 BFGS: 82 15:42:45 -141.001843 4.471096 BFGS: 83 15:42:45 -140.369350 4.047028 BFGS: 84 15:42:45 -139.742600 3.961668 BFGS: 85 15:42:45 -139.121247 3.488283 BFGS: 86 15:42:45 -138.505430 3.409352 BFGS: 87 15:42:45 -137.895019 3.332285 BFGS: 88 15:42:45 -137.267804 3.260385 BFGS: 89 15:42:46 -136.668508 3.186819 BFGS: 90 15:42:46 -136.074422 3.114971 BFGS: 91 15:42:46 -135.485486 3.044795 BFGS: 92 15:42:46 -134.901666 2.976242 BFGS: 93 15:42:46 -134.322898 2.909270 BFGS: 94 15:42:46 -133.749099 2.843842 BFGS: 95 15:42:46 -133.180242 2.779909 BFGS: 96 15:42:46 -132.616527 3.079713 BFGS: 97 15:42:46 -132.057138 2.656377 BFGS: 98 15:42:46 -131.502765 2.596704 BFGS: 99 15:42:46 -130.953137 2.538376 BFGS: 100 15:42:46 -130.408163 2.481357 BFGS: 101 15:42:46 -129.867816 2.425614 BFGS: 102 15:42:46 -129.332050 2.371112 BFGS: 103 15:42:46 -128.767725 2.322483 BFGS: 104 15:42:46 -128.241636 2.270272 BFGS: 105 15:42:46 -127.720758 2.559064 BFGS: 106 15:42:46 -127.202615 2.169270 BFGS: 107 15:42:46 -126.689593 2.120420 BFGS: 108 15:42:46 -126.180810 2.072634 BFGS: 109 15:42:46 -125.676254 2.025884 BFGS: 110 15:42:46 -125.175842 1.980146 BFGS: 111 15:42:46 -124.679511 1.935395 BFGS: 112 15:42:46 -124.187290 1.891602 BFGS: 113 15:42:46 -123.699105 1.848744 BFGS: 114 15:42:46 -123.214891 1.806800 BFGS: 115 15:42:46 -122.734562 1.765750 BFGS: 116 15:42:46 -122.258138 1.725567 BFGS: 117 15:42:46 -121.785562 1.686230 BFGS: 118 15:42:46 -121.316790 1.647720 BFGS: 119 15:42:46 -120.851772 1.610016 BFGS: 120 15:42:46 -120.390467 1.573100 BFGS: 121 15:42:46 -119.932832 1.536952 BFGS: 122 15:42:46 -119.478840 1.501551 BFGS: 123 15:42:46 -119.028419 1.466883 BFGS: 124 15:42:46 -118.581542 1.432930 BFGS: 125 15:42:46 -118.138440 1.692929 BFGS: 126 15:42:46 -117.698283 1.367095 BFGS: 127 15:42:46 -117.261802 1.335183 BFGS: 128 15:42:46 -116.828932 1.590494 BFGS: 129 15:42:46 -116.398967 1.273290 BFGS: 130 15:42:46 -115.972543 1.243278 BFGS: 131 15:42:46 -115.549393 1.213870 BFGS: 132 15:42:46 -115.129476 1.185054 BFGS: 133 15:42:46 -114.712771 1.156812 BFGS: 134 15:42:46 -114.299223 1.129136 BFGS: 135 15:42:46 -113.888820 1.102008 BFGS: 136 15:42:46 -113.465305 1.077375 BFGS: 137 15:42:46 -113.061366 1.051277 BFGS: 138 15:42:46 -112.660419 1.025696 BFGS: 139 15:42:46 -112.262462 1.000616 BFGS: 140 15:42:46 -111.867463 0.976027 BFGS: 141 15:42:46 -111.475395 0.951919 BFGS: 142 15:42:46 -111.086233 0.928277 BFGS: 143 15:42:47 -110.699891 0.905099 BFGS: 144 15:42:47 -110.316380 0.882368 BFGS: 145 15:42:47 -109.935677 0.860075 BFGS: 146 15:42:47 -109.557756 0.838211 BFGS: 147 15:42:47 -109.182521 0.816770 BFGS: 148 15:42:47 -108.810014 0.795737 BFGS: 149 15:42:47 -108.440194 0.775107 BFGS: 150 15:42:47 -108.072994 0.754871 BFGS: 151 15:42:47 -107.708414 0.735020 BFGS: 152 15:42:47 -107.346444 0.715544 BFGS: 153 15:42:47 -106.987001 0.696439 BFGS: 154 15:42:47 -106.630110 0.677693 BFGS: 155 15:42:47 -106.275718 0.659301 BFGS: 156 15:42:47 -105.923793 0.641255 BFGS: 157 15:42:47 -105.574348 0.623545 BFGS: 158 15:42:47 -105.227289 0.606170 BFGS: 159 15:42:47 -104.882659 0.589117 BFGS: 160 15:42:47 -104.540378 0.572383 BFGS: 161 15:42:47 -104.200466 0.555958 BFGS: 162 15:42:47 -103.854804 0.540689 BFGS: 163 15:42:47 -103.519646 0.524856 BFGS: 164 15:42:47 -103.186742 0.509317 BFGS: 165 15:42:47 -102.856109 0.494062 BFGS: 166 15:42:47 -102.527673 0.479089 BFGS: 167 15:42:47 -102.201463 0.464390 BFGS: 168 15:42:47 -101.877417 0.449960 BFGS: 169 15:42:47 -101.555530 0.435794 BFGS: 170 15:42:47 -101.235785 0.421887 BFGS: 171 15:42:47 -100.918139 0.408233 BFGS: 172 15:42:47 -100.602591 0.394826 BFGS: 173 15:42:47 -100.289114 0.381663 BFGS: 174 15:42:47 -99.977676 0.368739 BFGS: 175 15:42:47 -99.668272 0.356048 BFGS: 176 15:42:47 -99.360878 0.343586 BFGS: 177 15:42:47 -99.055453 0.331349 BFGS: 178 15:42:47 -98.752006 0.319332 BFGS: 179 15:42:47 -98.450510 0.307531 BFGS: 180 15:42:47 -98.150933 0.295941 BFGS: 181 15:42:47 -97.853260 0.284560 BFGS: 182 15:42:47 -97.557479 0.273382 BFGS: 183 15:42:47 -97.263723 0.116506 BFGS: 184 15:42:47 -97.046656 0.109015 BFGS: 185 15:42:47 -96.755795 0.243737 BFGS: 186 15:42:47 -96.467097 0.089365 BFGS: 187 15:42:47 -96.300514 0.227323 BFGS: 188 15:42:47 -96.027817 0.074808 BFGS: 189 15:42:47 -95.894560 0.070449 BFGS: 190 15:42:47 -95.611048 0.061261 BFGS: 191 15:42:47 -95.329282 0.052249 BFGS: 192 15:42:47 -95.049022 0.183747 BFGS: 193 15:42:47 -94.770927 0.034734 BFGS: 194 15:42:47 -94.706298 0.032736 BFGS: 195 15:42:47 -94.430073 0.024265 BFGS: 196 15:42:47 -94.155526 0.015955 BFGS: 197 15:42:48 -93.882641 0.007802 BFGS: 198 15:42:48 -93.623044 0.000145 BFGS: 199 15:42:48 -93.618148 0.000001 BFGS: 200 15:42:48 -93.618106 0.000000 BFGS: 201 15:42:48 -93.618107 0.000000 BFGS: 202 15:42:48 -93.618106 0.000000 BFGS: 203 15:42:48 -93.618103 0.000000 BFGS: 204 15:42:48 -93.618104 0.000000 BFGS: 205 15:42:48 -93.618170 0.000002 BFGS: 206 15:42:48 -93.618106 0.000000 BFGS: 207 15:42:48 -93.618107 0.000000 BFGS: 208 15:42:48 -93.618107 0.000000 BFGS: 209 15:42:48 -93.618106 0.000000 BFGS: 210 15:42:48 -93.618107 0.000000 BFGS: 211 15:42:48 -93.618106 0.000000 BFGS: 212 15:42:48 -93.618106 0.000000 BFGS: 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0.000000 BFGS: 239 15:42:48 -93.618106 0.000000 BFGS: 240 15:42:48 -93.618106 0.000000 BFGS: 241 15:42:48 -93.618107 0.000000 BFGS: 242 15:42:48 -93.618106 0.000000 BFGS: 243 15:42:48 -93.618107 0.000000 BFGS: 244 15:42:48 -93.618106 0.000000 BFGS: 245 15:42:48 -93.618106 0.000000 BFGS: 246 15:42:48 -93.618107 0.000000 BFGS: 247 15:42:48 -93.618106 0.000000 BFGS: 248 15:42:48 -93.618107 0.000000 BFGS: 249 15:42:48 -93.618106 0.000000 BFGS: 250 15:42:49 -93.618107 0.000000 BFGS: 251 15:42:49 -93.618106 0.000000 BFGS: 252 15:42:49 -93.618106 0.000000 BFGS: 253 15:42:49 -93.618107 0.000000 BFGS: 254 15:42:49 -93.618106 0.000000 BFGS: 255 15:42:49 -93.618107 0.000000 BFGS: 256 15:42:49 -93.618106 0.000000 BFGS: 257 15:42:49 -93.618107 0.000000 BFGS: 258 15:42:49 -93.618106 0.000000 BFGS: 259 15:42:49 -93.618106 0.000000 BFGS: 260 15:42:49 -93.618107 0.000000 BFGS: 261 15:42:49 -93.618106 0.000000 BFGS: 262 15:42:49 -93.618107 0.000000 BFGS: 263 15:42:49 -93.618106 0.000000 BFGS: 264 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0.000000 BFGS: 290 15:42:49 -93.618107 0.000000 BFGS: 291 15:42:49 -93.618106 0.000000 BFGS: 292 15:42:49 -93.618106 0.000000 BFGS: 293 15:42:49 -93.618107 0.000000 BFGS: 294 15:42:49 -93.618106 0.000000 BFGS: 295 15:42:49 -93.618107 0.000000 BFGS: 296 15:42:49 -93.618106 0.000000 BFGS: 297 15:42:49 -93.618107 0.000000 BFGS: 298 15:42:49 -93.618106 0.000000 BFGS: 299 15:42:49 -93.618106 0.000000 BFGS: 300 15:42:49 -93.618107 0.000000 BFGS: 301 15:42:49 -93.618106 0.000000 BFGS: 302 15:42:50 -93.618107 0.000000 BFGS: 303 15:42:50 -93.618106 0.000000 BFGS: 304 15:42:50 -93.618107 0.000000 BFGS: 305 15:42:50 -93.618106 0.000000 BFGS: 306 15:42:50 -93.618106 0.000000 BFGS: 307 15:42:50 -93.618107 0.000000 BFGS: 308 15:42:50 -93.618106 0.000000 BFGS: 309 15:42:50 -93.618107 0.000000 BFGS: 310 15:42:50 -93.618106 0.000000 BFGS: 311 15:42:50 -93.618106 0.000000 BFGS: 312 15:42:50 -93.618107 0.000000 BFGS: 313 15:42:50 -93.618106 0.000000 BFGS: 314 15:42:50 -93.618107 0.000000 BFGS: 315 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0.000000 BFGS: 341 15:42:50 -93.618106 0.000000 BFGS: 342 15:42:50 -93.618107 0.000000 BFGS: 343 15:42:50 -93.618106 0.000000 BFGS: 344 15:42:50 -93.618107 0.000000 BFGS: 345 15:42:50 -93.618107 0.000000 BFGS: 346 15:42:50 -93.618106 0.000000 BFGS: 347 15:42:50 -93.618107 0.000000 BFGS: 348 15:42:50 -93.618106 0.000000 BFGS: 349 15:42:50 -93.618107 0.000000 BFGS: 350 15:42:50 -93.618106 0.000000 BFGS: 351 15:42:50 -93.618106 0.000000 BFGS: 352 15:42:50 -93.618107 0.000000 BFGS: 353 15:42:50 -93.618106 0.000000 BFGS: 354 15:42:50 -93.618107 0.000000 BFGS: 355 15:42:51 -93.618106 0.000000 BFGS: 356 15:42:51 -93.618107 0.000000 BFGS: 357 15:42:51 -93.618106 0.000000 BFGS: 358 15:42:51 -93.618106 0.000000 BFGS: 359 15:42:51 -93.618107 0.000000 BFGS: 360 15:42:51 -93.618106 0.000000 BFGS: 361 15:42:51 -93.618107 0.000000 BFGS: 362 15:42:51 -93.618106 0.000000 BFGS: 363 15:42:51 -93.618107 0.000000 BFGS: 364 15:42:51 -93.618106 0.000000 BFGS: 365 15:42:51 -93.618106 0.000000 BFGS: 366 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Maximum force component: 2.7676878947595088e-22 eV/Angstrom Maximum stress component: 5.176127699343543e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 5.68184158e-32 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 7.60042364e-32 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[12.16309006777387, 4.1169047780485354e-32, 5.69377238660176e-31], [6.925869913779624e-31, 12.16309006777387, 1.7216770252164693e-17], [-5.227783530633842e-31, 1.7216770252165272e-17, 12.16309006777387]]) forces = [[ 2.07107943e-23 1.70553524e-22 1.18775852e-22] [ 1.82424906e-22 -2.76768789e-22 -1.69093153e-22] [ 4.77080459e-23 1.67930987e-22 6.45258167e-23] [ 1.34402594e-22 1.72846745e-22 -9.11580749e-23] [ 1.20732868e-22 -1.60977157e-22 1.34147631e-22] [-2.14636209e-22 -6.70738153e-23 2.68295261e-23] [ 1.07318104e-22 2.68295261e-23 5.36590522e-23] [-2.14636209e-22 1.87806683e-22 4.02442892e-23]] stress = [-5.17612770e-10 -5.17612770e-10 -5.17612770e-10 1.45002960e-26 7.81442659e-57 -5.82697379e-58] energy per atom = -11.702263264558779 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0