element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_AlO__SM_466046725502_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 16:26:04 -196.174436 21.8973 BFGS: 1 16:26:04 -206.674321 24.6061 BFGS: 2 16:26:04 -217.694449 25.6519 BFGS: 3 16:26:04 -229.098933 26.8891 BFGS: 4 16:26:04 -238.705442 26.5800 BFGS: 5 16:26:04 -247.542765 26.1933 BFGS: 6 16:26:04 -254.937041 25.0252 BFGS: 7 16:26:04 -262.174843 24.1437 BFGS: 8 16:26:04 -267.301663 23.3418 BFGS: 9 16:26:04 -271.115219 22.6294 BFGS: 10 16:26:04 -274.068170 21.9935 BFGS: 11 16:26:04 -276.423343 21.9217 BFGS: 12 16:26:04 -278.100406 20.9202 BFGS: 13 16:26:04 -279.847437 20.4245 BFGS: 14 16:26:04 -281.333354 19.9660 BFGS: 15 16:26:04 -282.608389 19.5396 BFGS: 16 16:26:04 -283.706022 19.1409 BFGS: 17 16:26:04 -284.658520 18.7664 BFGS: 18 16:26:04 -285.487119 18.8968 BFGS: 19 16:26:04 -286.208253 18.0733 BFGS: 20 16:26:04 -286.929787 17.7474 BFGS: 21 16:26:04 -287.601322 17.4345 BFGS: 22 16:26:04 -288.223779 17.6073 BFGS: 23 16:26:04 -288.893220 16.8343 BFGS: 24 16:26:04 -289.574540 17.0155 BFGS: 25 16:26:04 -290.378630 16.2566 BFGS: 26 16:26:04 -291.167967 16.4456 BFGS: 27 16:26:04 -292.156954 16.1638 BFGS: 28 16:26:04 -293.145257 15.4349 BFGS: 29 16:26:04 -293.989918 15.1914 BFGS: 30 16:26:04 -294.840209 14.9734 BFGS: 31 16:26:04 -295.680005 14.8456 BFGS: 32 16:26:04 -296.495835 15.1498 BFGS: 33 16:26:04 -297.467319 15.0274 BFGS: 34 16:26:04 -298.306156 14.4657 BFGS: 35 16:26:04 -298.900097 14.3199 BFGS: 36 16:26:04 -299.474767 14.1739 BFGS: 37 16:26:04 -300.024798 14.0276 BFGS: 38 16:26:04 -300.547240 13.8808 BFGS: 39 16:26:04 -301.040631 13.7339 BFGS: 40 16:26:04 -301.504227 13.5868 BFGS: 41 16:26:04 -301.938360 13.4399 BFGS: 42 16:26:04 -302.343476 13.2932 BFGS: 43 16:26:04 -302.719825 13.1470 BFGS: 44 16:26:04 -303.069469 13.0015 BFGS: 45 16:26:04 -303.392752 12.8567 BFGS: 46 16:26:04 -303.690464 13.1170 BFGS: 47 16:26:04 -303.899517 12.5669 BFGS: 48 16:26:04 -304.117793 12.4236 BFGS: 49 16:26:04 -304.301876 12.2810 BFGS: 50 16:26:04 -304.455027 12.1392 BFGS: 51 16:26:04 -304.579814 11.9986 BFGS: 52 16:26:04 -304.678401 11.8592 BFGS: 53 16:26:04 -304.752587 12.1098 BFGS: 54 16:26:04 -304.717071 11.5793 BFGS: 55 16:26:04 -304.708322 11.4412 BFGS: 56 16:26:04 -304.674962 11.1411 BFGS: 57 16:26:04 -304.639532 11.4753 BFGS: 58 16:26:04 -304.448563 10.8627 BFGS: 59 16:26:04 -304.309874 10.7249 BFGS: 60 16:26:04 -304.150976 10.5884 BFGS: 61 16:26:04 -303.973731 10.4533 BFGS: 62 16:26:04 -303.779628 10.3196 BFGS: 63 16:26:04 -303.570109 10.3578 BFGS: 64 16:26:04 -303.303113 10.0546 BFGS: 65 16:26:04 -303.053930 9.9246 BFGS: 66 16:26:04 -302.788589 9.7961 BFGS: 67 16:26:04 -302.510948 9.6690 BFGS: 68 16:26:04 -302.221094 9.5434 BFGS: 69 16:26:04 -301.920109 9.5939 BFGS: 70 16:26:04 -301.561337 9.4693 BFGS: 71 16:26:04 -301.195733 9.1708 BFGS: 72 16:26:04 -300.858829 9.0504 BFGS: 73 16:26:04 -300.513170 8.9315 BFGS: 74 16:26:04 -300.159655 8.8141 BFGS: 75 16:26:04 -299.797835 8.6980 BFGS: 76 16:26:04 -299.430876 8.7611 BFGS: 77 16:26:04 -299.008113 8.4679 BFGS: 78 16:26:04 -298.620568 8.3554 BFGS: 79 16:26:04 -298.227870 8.2444 BFGS: 80 16:26:04 -297.830595 8.1347 BFGS: 81 16:26:04 -297.429181 8.0264 BFGS: 82 16:26:04 -297.023527 7.9195 BFGS: 83 16:26:04 -296.615161 7.8140 BFGS: 84 16:26:04 -296.203812 7.7099 BFGS: 85 16:26:04 -295.789852 7.6071 BFGS: 86 16:26:04 -295.373519 7.5056 BFGS: 87 16:26:04 -294.954434 7.4054 BFGS: 88 16:26:04 -294.534054 7.3065 BFGS: 89 16:26:04 -294.111330 7.2089 BFGS: 90 16:26:04 -293.687671 7.1126 BFGS: 91 16:26:04 -293.262654 7.0176 BFGS: 92 16:26:04 -292.836345 6.9238 BFGS: 93 16:26:04 -292.407801 6.8312 BFGS: 94 16:26:04 -291.979436 6.7398 BFGS: 95 16:26:04 -291.549619 6.6495 BFGS: 96 16:26:04 -291.119583 6.5605 BFGS: 97 16:26:04 -290.688878 6.4725 BFGS: 98 16:26:04 -290.256971 6.3857 BFGS: 99 16:26:04 -289.825148 6.3001 BFGS: 100 16:26:04 -289.392841 6.2155 BFGS: 101 16:26:04 -288.959565 6.1319 BFGS: 102 16:26:04 -288.525367 6.0495 BFGS: 103 16:26:04 -288.092059 5.9681 BFGS: 104 16:26:04 -287.658502 5.8877 BFGS: 105 16:26:04 -287.224777 5.8083 BFGS: 106 16:26:04 -286.790585 5.7299 BFGS: 107 16:26:04 -286.356603 5.6525 BFGS: 108 16:26:04 -285.922518 5.5761 BFGS: 109 16:26:04 -285.488398 5.5006 BFGS: 110 16:26:04 -285.053985 5.4260 BFGS: 111 16:26:04 -284.619289 5.3524 BFGS: 112 16:26:04 -284.185168 5.2797 BFGS: 113 16:26:04 -283.751151 5.2078 BFGS: 114 16:26:04 -283.317176 5.1369 BFGS: 115 16:26:04 -282.883337 5.0668 BFGS: 116 16:26:04 -282.449633 4.9976 BFGS: 117 16:26:04 -282.014880 4.7410 BFGS: 118 16:26:04 -281.617041 4.6754 BFGS: 119 16:26:04 -281.215617 4.6104 BFGS: 120 16:26:04 -280.812730 4.5461 BFGS: 121 16:26:04 -280.408621 4.4826 BFGS: 122 16:26:04 -280.002957 4.4198 BFGS: 123 16:26:04 -279.595968 4.3576 BFGS: 124 16:26:05 -279.186637 4.2962 BFGS: 125 16:26:05 -278.777475 4.2355 BFGS: 126 16:26:05 -278.367417 4.1754 BFGS: 127 16:26:05 -277.956593 4.1161 BFGS: 128 16:26:05 -277.545086 4.0574 BFGS: 129 16:26:05 -277.133021 3.9994 BFGS: 130 16:26:05 -276.720442 3.9421 BFGS: 131 16:26:05 -276.307435 3.8855 BFGS: 132 16:26:05 -275.894060 3.8295 BFGS: 133 16:26:05 -275.480378 3.7741 BFGS: 134 16:26:05 -275.066452 3.7194 BFGS: 135 16:26:05 -274.652287 3.6654 BFGS: 136 16:26:05 -274.237987 3.6120 BFGS: 137 16:26:05 -273.823551 3.5592 BFGS: 138 16:26:05 -273.409032 3.5070 BFGS: 139 16:26:05 -272.994456 3.4554 BFGS: 140 16:26:05 -272.579286 3.4044 BFGS: 141 16:26:05 -272.164707 3.3540 BFGS: 142 16:26:05 -271.750166 3.3043 BFGS: 143 16:26:05 -271.335705 3.2551 BFGS: 144 16:26:05 -270.921320 3.2065 BFGS: 145 16:26:05 -270.507068 3.1584 BFGS: 146 16:26:05 -270.092948 3.1109 BFGS: 147 16:26:05 -269.679009 3.0640 BFGS: 148 16:26:05 -269.265232 3.0177 BFGS: 149 16:26:05 -268.851689 2.9719 BFGS: 150 16:26:05 -268.437217 2.9265 BFGS: 151 16:26:05 -268.024146 2.8818 BFGS: 152 16:26:05 -267.611343 2.8376 BFGS: 153 16:26:05 -267.198834 2.7939 BFGS: 154 16:26:05 -266.786623 2.7513 BFGS: 155 16:26:05 -266.374749 2.7109 BFGS: 156 16:26:05 -265.963210 2.6710 BFGS: 157 16:26:05 -265.552035 2.6316 BFGS: 158 16:26:05 -265.141243 2.5926 BFGS: 159 16:26:05 -264.730833 2.5541 BFGS: 160 16:26:05 -264.320843 2.5160 BFGS: 161 16:26:05 -263.911275 2.4783 BFGS: 162 16:26:05 -263.502142 2.4411 BFGS: 163 16:26:05 -263.093481 2.4044 BFGS: 164 16:26:05 -262.685280 2.3680 BFGS: 165 16:26:05 -262.277562 2.3321 BFGS: 166 16:26:05 -261.870349 2.2966 BFGS: 167 16:26:05 -261.463647 2.2615 BFGS: 168 16:26:05 -261.057470 2.2267 BFGS: 169 16:26:05 -260.651702 2.1033 BFGS: 170 16:26:05 -260.258830 2.0697 BFGS: 171 16:26:05 -259.865961 2.0365 BFGS: 172 16:26:05 -259.473169 2.0037 BFGS: 173 16:26:05 -259.080539 1.9713 BFGS: 174 16:26:05 -258.688125 1.9392 BFGS: 175 16:26:05 -258.295978 1.9074 BFGS: 176 16:26:05 -257.904146 1.8761 BFGS: 177 16:26:05 -257.512663 1.8450 BFGS: 178 16:26:05 -257.120990 1.8143 BFGS: 179 16:26:05 -256.730301 1.7840 BFGS: 180 16:26:05 -256.340073 1.7540 BFGS: 181 16:26:05 -255.949208 1.7243 BFGS: 182 16:26:05 -255.559953 1.6949 BFGS: 183 16:26:05 -255.171220 1.6659 BFGS: 184 16:26:05 -254.783037 1.6372 BFGS: 185 16:26:05 -254.395453 1.6089 BFGS: 186 16:26:05 -254.008415 1.5808 BFGS: 187 16:26:05 -253.622015 1.5531 BFGS: 188 16:26:05 -253.236233 1.5256 BFGS: 189 16:26:05 -252.851091 1.4985 BFGS: 190 16:26:05 -252.466582 1.4717 BFGS: 191 16:26:05 -252.082774 1.4451 BFGS: 192 16:26:05 -251.699645 1.4189 BFGS: 193 16:26:05 -251.316079 1.3929 BFGS: 194 16:26:05 -250.933785 1.3672 BFGS: 195 16:26:05 -250.552757 1.3418 BFGS: 196 16:26:05 -250.172456 1.3167 BFGS: 197 16:26:05 -249.791262 1.2917 BFGS: 198 16:26:05 -249.412479 1.2671 BFGS: 199 16:26:05 -249.034473 1.2428 BFGS: 200 16:26:05 -248.657229 1.2188 BFGS: 201 16:26:05 -248.280782 1.1950 BFGS: 202 16:26:05 -247.905130 1.1715 BFGS: 203 16:26:05 -247.530287 1.1482 BFGS: 204 16:26:05 -247.156247 1.1252 BFGS: 205 16:26:05 -246.783051 1.1024 BFGS: 206 16:26:05 -246.410660 1.0799 BFGS: 207 16:26:05 -246.039123 1.0576 BFGS: 208 16:26:05 -245.668086 0.8514 BFGS: 209 16:26:05 -245.324215 0.8304 BFGS: 210 16:26:05 -244.978729 0.8095 BFGS: 211 16:26:05 -244.635216 0.7889 BFGS: 212 16:26:05 -244.291998 0.7686 BFGS: 213 16:26:05 -243.949137 0.7485 BFGS: 214 16:26:05 -243.606723 0.7285 BFGS: 215 16:26:05 -243.264800 0.7088 BFGS: 216 16:26:05 -242.923408 0.6893 BFGS: 217 16:26:05 -242.582594 0.6699 BFGS: 218 16:26:05 -242.242395 0.6508 BFGS: 219 16:26:05 -241.902859 0.6319 BFGS: 220 16:26:05 -241.563995 0.6131 BFGS: 221 16:26:05 -241.225836 0.5946 BFGS: 222 16:26:05 -240.888426 0.5762 BFGS: 223 16:26:05 -240.551764 0.5580 BFGS: 224 16:26:05 -240.215887 0.5401 BFGS: 225 16:26:05 -239.880809 0.5223 BFGS: 226 16:26:06 -239.546558 0.5046 BFGS: 227 16:26:06 -239.213138 0.4872 BFGS: 228 16:26:06 -238.880570 0.4699 BFGS: 229 16:26:06 -238.548886 0.4529 BFGS: 230 16:26:06 -238.218087 0.4366 BFGS: 231 16:26:06 -237.888191 0.4209 BFGS: 232 16:26:06 -237.559219 0.4054 BFGS: 233 16:26:06 -237.231181 0.3902 BFGS: 234 16:26:06 -236.904100 0.3751 BFGS: 235 16:26:06 -236.577973 0.3603 BFGS: 236 16:26:06 -236.252841 0.3457 BFGS: 237 16:26:06 -235.928700 0.3313 BFGS: 238 16:26:06 -235.605592 0.3171 BFGS: 239 16:26:06 -235.283496 0.3031 BFGS: 240 16:26:06 -234.962469 0.2893 BFGS: 241 16:26:06 -234.642508 0.2757 BFGS: 242 16:26:06 -234.323640 0.2622 BFGS: 243 16:26:06 -234.005885 0.2490 BFGS: 244 16:26:06 -233.689266 0.2360 BFGS: 245 16:26:06 -233.373823 0.2231 BFGS: 246 16:26:06 -233.059557 0.2104 BFGS: 247 16:26:06 -232.746527 0.1979 BFGS: 248 16:26:06 -232.434749 0.1856 BFGS: 249 16:26:06 -232.124276 0.1735 BFGS: 250 16:26:06 -231.815150 0.1615 BFGS: 251 16:26:06 -231.507426 0.1496 BFGS: 252 16:26:06 -231.201165 0.1380 BFGS: 253 16:26:06 -230.896438 0.1264 BFGS: 254 16:26:06 -230.593357 0.1151 BFGS: 255 16:26:06 -230.292020 0.1038 BFGS: 256 16:26:06 -229.992580 0.0927 BFGS: 257 16:26:06 -229.695247 0.0895 BFGS: 258 16:26:06 -229.400289 0.0945 BFGS: 259 16:26:06 -229.108128 0.0993 BFGS: 260 16:26:06 -228.819445 0.1037 BFGS: 261 16:26:06 -228.535497 0.1076 BFGS: 262 16:26:06 -228.259189 0.1108 BFGS: 263 16:26:06 -228.078668 0.1118 BFGS: 264 16:26:06 -227.893020 0.1103 BFGS: 265 16:26:06 -227.716390 0.1029 BFGS: 266 16:26:06 -227.649136 0.0835 BFGS: 267 16:26:06 -227.831214 0.0554 BFGS: 268 16:26:06 -228.249435 0.0495 BFGS: 269 16:26:06 -228.681499 0.0638 BFGS: 270 16:26:06 -228.962230 0.0650 BFGS: 271 16:26:06 -229.020631 0.0608 BFGS: 272 16:26:06 -229.090757 0.0494 BFGS: 273 16:26:06 -229.137215 0.0345 BFGS: 274 16:26:06 -229.163019 0.0340 BFGS: 275 16:26:06 -229.135436 0.0337 BFGS: 276 16:26:06 -229.091190 0.0328 BFGS: 277 16:26:06 -229.066249 0.0322 BFGS: 278 16:26:06 -229.042045 0.0318 BFGS: 279 16:26:06 -229.005574 0.0313 BFGS: 280 16:26:06 -228.954689 0.0512 BFGS: 281 16:26:06 -228.892559 0.0931 BFGS: 282 16:26:06 -228.841641 0.1455 BFGS: 283 16:26:06 -228.830323 0.1652 BFGS: 284 16:26:06 -228.836096 0.1439 BFGS: 285 16:26:06 -228.847559 0.0814 BFGS: 286 16:26:06 -228.837906 0.0463 BFGS: 287 16:26:06 -228.773295 0.0228 BFGS: 288 16:26:06 -228.727658 0.0208 BFGS: 289 16:26:06 -228.707693 0.0200 BFGS: 290 16:26:06 -228.693497 0.0194 BFGS: 291 16:26:06 -228.664568 0.0186 BFGS: 292 16:26:06 -228.621509 0.0216 BFGS: 293 16:26:07 -228.554930 0.0339 BFGS: 294 16:26:07 -228.512365 0.0447 BFGS: 295 16:26:07 -228.491317 0.0512 BFGS: 296 16:26:07 -228.485555 0.0534 BFGS: 297 16:26:07 -228.491024 0.0519 BFGS: 298 16:26:07 -228.504141 0.0476 BFGS: 299 16:26:07 -228.522178 0.0410 BFGS: 300 16:26:07 -228.542677 0.0327 BFGS: 301 16:26:07 -228.563730 0.0233 BFGS: 302 16:26:07 -228.583272 0.0131 BFGS: 303 16:26:07 -228.599580 0.0026 BFGS: 304 16:26:07 -228.598884 0.0003 BFGS: 305 16:26:07 -228.599024 0.0003 BFGS: 306 16:26:07 -228.597954 0.0001 BFGS: 307 16:26:07 -228.597654 0.0000 BFGS: 308 16:26:07 -228.597419 0.0000 BFGS: 309 16:26:07 -228.597414 0.0000 BFGS: 310 16:26:07 -228.597424 0.0000 BFGS: 311 16:26:07 -228.597426 0.0000 BFGS: 312 16:26:07 -228.597427 0.0000 Minimization converged after 312 steps. Maximum force component: 4.377628530122411e-09 eV/Angstrom Maximum stress component: 2.0523825992478784e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0. 0.75 0.25 ] [0. 0.25 0.75 ] [0.5 0.25 0.25 ] [0.5 0.75 0.75 ] [0.33333333 0.75 0.25 ] [0.66666667 0.25 0.75 ] [0.66666667 0.75 0.25 ] [0.33333333 0.25 0.75 ] [0.83333333 0.25 0.25 ] [0.16666667 0.75 0.75 ] [0.16666667 0.25 0.25 ] [0.83333333 0.75 0.75 ]] cellpar = Cell([[16.452217478176653, -4.883670427061819e-35, 0.0], [-7.973332049353053e-37, 7.757109590775882, 0.0], [0.0, 0.0, 7.757109633483983]]) forces = [[ 4.49965099e-46 -4.37762853e-09 1.28330614e-23] [-4.49965099e-46 4.37762853e-09 -1.28330614e-23] [ 4.49965099e-46 -4.37762853e-09 0.00000000e+00] [-4.49965099e-46 4.37762853e-09 0.00000000e+00] [-1.39701705e-09 3.09196263e-09 0.00000000e+00] [ 1.39701705e-09 -3.09196263e-09 0.00000000e+00] [ 1.39701705e-09 3.09196263e-09 -2.56661228e-23] [-1.39701705e-09 -3.09196263e-09 2.56661228e-23] [-1.39701705e-09 3.09196263e-09 -1.28330614e-23] [ 1.39701705e-09 -3.09196263e-09 1.28330614e-23] [ 1.39701705e-09 3.09196263e-09 -1.28330614e-23] [-1.39701705e-09 -3.09196263e-09 1.28330614e-23]] stress = [ 1.89733237e-10 -2.05238260e-10 8.86008271e-11 0.00000000e+00 0.00000000e+00 2.41919330e-47] energy per atom = -19.04978557789067 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC12_63_cg, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.