element(s): ['O', 'V'] AFLOW prototype label: A2B_mP12_10_2mo_im Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0114', '0.81842999', '0.51849879', '83.5876', '0.81597851', '0.38697654', '0.28706622', '0.10493516', '0.76556779', '0.79104716', '0.63161528', '0.86351553', '0.23426031', '0.76491561'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'V', 'V'] representative atom coordinates = [[0.71293378 0. 0.38697654] [0.23443221 0. 0.10493516] [0.23508439 0.23426031 0.86351553] [0. 0.81597851 0. ] [0.36838472 0. 0.79104716]] spacegroup = 10 cell = [[4.6724, 0, 0], [0, 7.3752, 0], [-1.0064292126429, 0, 8.9550226242003]] ========================================= Step Time Energy fmax BFGS: 0 14:54:23 253.250954 972.520396 BFGS: 1 14:54:24 115.752281 406.145008 BFGS: 2 14:54:24 80.721526 414.626818 BFGS: 3 14:54:24 62.989556 397.654164 BFGS: 4 14:54:24 45.136009 361.604041 BFGS: 5 14:54:24 26.389947 315.746277 BFGS: 6 14:54:24 1.790461 253.693474 BFGS: 7 14:54:24 -28.203414 183.430863 BFGS: 8 14:54:24 -50.458826 132.475499 BFGS: 9 14:54:24 -64.876094 101.716915 BFGS: 10 14:54:24 -72.474840 84.502288 BFGS: 11 14:54:24 -78.263229 73.104410 BFGS: 12 14:54:24 -82.531353 64.899782 BFGS: 13 14:54:24 -85.765584 59.070318 BFGS: 14 14:54:24 -88.407423 54.578059 BFGS: 15 14:54:24 -90.670989 50.940018 BFGS: 16 14:54:24 -92.678737 47.869891 BFGS: 17 14:54:24 -94.505321 45.184910 BFGS: 18 14:54:24 -96.195744 42.762162 BFGS: 19 14:54:24 -97.780136 40.505686 BFGS: 20 14:54:24 -99.275182 38.333475 BFGS: 21 14:54:24 -100.683739 36.194664 BFGS: 22 14:54:24 -102.006109 34.049811 BFGS: 23 14:54:24 -103.238435 31.893736 BFGS: 24 14:54:24 -104.380122 29.756073 BFGS: 25 14:54:24 -105.437804 27.687634 BFGS: 26 14:54:24 -106.424411 25.722775 BFGS: 27 14:54:24 -107.355366 23.886527 BFGS: 28 14:54:24 -108.247672 22.179114 BFGS: 29 14:54:24 -109.115101 20.585310 BFGS: 30 14:54:24 -109.971011 19.082682 BFGS: 31 14:54:24 -110.826005 17.744900 BFGS: 32 14:54:24 -111.687056 16.813846 BFGS: 33 14:54:24 -112.557684 15.919503 BFGS: 34 14:54:24 -113.437947 15.059075 BFGS: 35 14:54:24 -114.278871 14.243188 BFGS: 36 14:54:24 -115.018142 13.478146 BFGS: 37 14:54:24 -115.663462 12.743290 BFGS: 38 14:54:24 -116.324081 12.023470 BFGS: 39 14:54:24 -116.996572 11.289273 BFGS: 40 14:54:24 -117.705777 10.560473 BFGS: 41 14:54:24 -118.402112 9.849451 BFGS: 42 14:54:24 -119.068437 9.247142 BFGS: 43 14:54:24 -119.697358 9.522721 BFGS: 44 14:54:24 -120.317553 9.901836 BFGS: 45 14:54:24 -120.927215 10.150293 BFGS: 46 14:54:24 -121.542047 10.439576 BFGS: 47 14:54:24 -122.166363 10.656433 BFGS: 48 14:54:24 -122.808625 10.889702 BFGS: 49 14:54:24 -123.470920 11.074560 BFGS: 50 14:54:24 -124.159149 11.253794 BFGS: 51 14:54:24 -124.874201 11.378610 BFGS: 52 14:54:24 -125.623899 11.489919 BFGS: 53 14:54:24 -126.408027 11.547620 BFGS: 54 14:54:24 -127.244643 11.609581 BFGS: 55 14:54:24 -128.151808 11.679620 BFGS: 56 14:54:24 -129.169460 11.857010 BFGS: 57 14:54:24 -130.168511 12.161183 BFGS: 58 14:54:24 -131.126642 12.595173 BFGS: 59 14:54:24 -132.047803 13.031592 BFGS: 60 14:54:24 -132.947624 13.302223 BFGS: 61 14:54:24 -133.833056 13.115327 BFGS: 62 14:54:24 -134.725805 12.244274 BFGS: 63 14:54:24 -135.633644 11.285188 BFGS: 64 14:54:24 -136.556132 11.970674 BFGS: 65 14:54:24 -137.494968 12.326147 BFGS: 66 14:54:24 -138.448932 12.438700 BFGS: 67 14:54:24 -139.388753 12.304919 BFGS: 68 14:54:24 -140.347944 11.896766 BFGS: 69 14:54:24 -141.210265 10.991608 BFGS: 70 14:54:24 -142.258218 10.254058 BFGS: 71 14:54:24 -143.338817 10.344255 BFGS: 72 14:54:24 -144.485762 11.745995 BFGS: 73 14:54:24 -145.901001 12.423866 BFGS: 74 14:54:24 -147.954131 13.960794 BFGS: 75 14:54:24 -150.388547 14.077768 BFGS: 76 14:54:25 -152.363589 11.256556 BFGS: 77 14:54:25 -153.486889 19.266489 BFGS: 78 14:54:25 -154.975896 13.569701 BFGS: 79 14:54:25 -156.002895 13.496902 BFGS: 80 14:54:25 -156.992185 13.755402 BFGS: 81 14:54:25 -157.978049 13.939557 BFGS: 82 14:54:25 -158.925628 13.248776 BFGS: 83 14:54:25 -159.749139 11.699590 BFGS: 84 14:54:25 -160.488800 11.052907 BFGS: 85 14:54:25 -161.160346 9.418563 BFGS: 86 14:54:25 -161.742046 7.140834 BFGS: 87 14:54:25 -162.266249 6.460500 BFGS: 88 14:54:25 -162.758411 7.488632 BFGS: 89 14:54:25 -163.244861 8.788015 BFGS: 90 14:54:25 -163.730056 11.346719 BFGS: 91 14:54:25 -164.187262 16.255078 BFGS: 92 14:54:25 -164.582911 20.502641 BFGS: 93 14:54:25 -165.192846 19.864455 BFGS: 94 14:54:25 -165.830995 16.342725 BFGS: 95 14:54:25 -166.394856 11.886969 BFGS: 96 14:54:25 -166.876353 8.078564 BFGS: 97 14:54:25 -167.147516 3.073057 BFGS: 98 14:54:25 -167.329160 2.568507 BFGS: 99 14:54:25 -167.511981 2.823837 BFGS: 100 14:54:25 -167.671348 3.272344 BFGS: 101 14:54:25 -167.807182 3.176992 BFGS: 102 14:54:25 -167.929105 2.815535 BFGS: 103 14:54:25 -168.042939 2.588595 BFGS: 104 14:54:25 -168.152514 2.722956 BFGS: 105 14:54:25 -168.260243 2.835877 BFGS: 106 14:54:25 -168.367224 2.937762 BFGS: 107 14:54:25 -168.474494 3.038668 BFGS: 108 14:54:25 -168.581410 3.134096 BFGS: 109 14:54:25 -168.688943 3.228381 BFGS: 110 14:54:25 -168.797139 3.318106 BFGS: 111 14:54:25 -168.905893 3.403762 BFGS: 112 14:54:25 -169.015187 3.525602 BFGS: 113 14:54:25 -169.125002 3.835716 BFGS: 114 14:54:25 -169.235253 4.161471 BFGS: 115 14:54:25 -169.345833 4.501547 BFGS: 116 14:54:25 -169.457004 4.855653 BFGS: 117 14:54:25 -169.567296 5.219745 BFGS: 118 14:54:25 -169.677181 5.602132 BFGS: 119 14:54:25 -169.785610 5.984071 BFGS: 120 14:54:25 -169.890393 6.379532 BFGS: 121 14:54:25 -169.991111 6.769678 BFGS: 122 14:54:25 -170.085920 7.164549 BFGS: 123 14:54:25 -170.175728 7.561804 BFGS: 124 14:54:25 -170.267137 7.973768 BFGS: 125 14:54:25 -170.363233 8.401754 BFGS: 126 14:54:25 -170.465884 8.837970 BFGS: 127 14:54:25 -170.575923 9.281134 BFGS: 128 14:54:25 -170.693974 9.732878 BFGS: 129 14:54:25 -170.820713 10.180853 BFGS: 130 14:54:25 -170.978669 10.659409 BFGS: 131 14:54:25 -171.148495 11.151325 BFGS: 132 14:54:25 -171.473458 11.690087 BFGS: 133 14:54:25 -171.737369 12.264421 BFGS: 134 14:54:25 -172.033882 12.872295 BFGS: 135 14:54:25 -172.360961 13.509893 BFGS: 136 14:54:25 -172.755568 14.265193 BFGS: 137 14:54:25 -173.120929 14.901315 BFGS: 138 14:54:25 -173.461220 15.382263 BFGS: 139 14:54:25 -173.797202 15.700681 BFGS: 140 14:54:25 -174.437109 15.728121 BFGS: 141 14:54:25 -175.001269 15.718238 BFGS: 142 14:54:25 -175.532652 15.420510 BFGS: 143 14:54:26 -176.026343 14.919785 BFGS: 144 14:54:26 -176.486575 14.172866 BFGS: 145 14:54:26 -176.915648 13.125445 BFGS: 146 14:54:26 -177.305511 11.778337 BFGS: 147 14:54:26 -177.655349 10.195167 BFGS: 148 14:54:26 -177.977772 10.062837 BFGS: 149 14:54:26 -178.303728 10.156802 BFGS: 150 14:54:26 -178.654667 9.856613 BFGS: 151 14:54:26 -179.042590 10.475952 BFGS: 152 14:54:26 -179.459999 11.364169 BFGS: 153 14:54:26 -179.911889 12.473921 BFGS: 154 14:54:26 -180.333009 13.462698 BFGS: 155 14:54:26 -180.732712 14.367733 BFGS: 156 14:54:26 -181.076573 14.904849 BFGS: 157 14:54:26 -181.449143 15.399908 BFGS: 158 14:54:26 -181.801818 15.626633 BFGS: 159 14:54:26 -182.179543 15.644220 BFGS: 160 14:54:26 -182.558829 15.325219 BFGS: 161 14:54:26 -182.955649 14.486774 BFGS: 162 14:54:26 -183.358146 12.877058 BFGS: 163 14:54:26 -183.745890 10.089634 BFGS: 164 14:54:26 -184.034527 6.883745 BFGS: 165 14:54:26 -184.263827 4.455075 BFGS: 166 14:54:26 -184.457363 4.267288 BFGS: 167 14:54:26 -184.656700 4.199326 BFGS: 168 14:54:26 -184.785022 4.395592 BFGS: 169 14:54:26 -184.869171 4.459135 BFGS: 170 14:54:26 -184.917024 4.320912 BFGS: 171 14:54:26 -184.952858 4.419982 BFGS: 172 14:54:26 -185.004889 4.689034 BFGS: 173 14:54:26 -185.078245 5.375437 BFGS: 174 14:54:26 -185.171462 6.362344 BFGS: 175 14:54:27 -185.254735 7.227593 BFGS: 176 14:54:27 -185.343964 8.094190 BFGS: 177 14:54:27 -185.437675 8.932047 BFGS: 178 14:54:27 -185.539823 9.754496 BFGS: 179 14:54:27 -185.651028 10.540704 BFGS: 180 14:54:27 -185.781868 11.231524 BFGS: 181 14:54:27 -185.936352 11.815319 BFGS: 182 14:54:27 -186.120375 12.165045 BFGS: 183 14:54:27 -186.309458 12.329110 BFGS: 184 14:54:28 -186.518246 12.300689 BFGS: 185 14:54:28 -186.749398 12.082099 BFGS: 186 14:54:28 -187.021017 11.643884 BFGS: 187 14:54:28 -187.327489 11.117929 BFGS: 188 14:54:29 -187.790081 10.345380 BFGS: 189 14:54:29 -188.105294 10.106950 BFGS: 190 14:54:29 -188.669567 9.296849 BFGS: 191 14:54:29 -189.086804 8.973621 BFGS: 192 14:54:29 -189.488537 8.838007 BFGS: 193 14:54:29 -189.898067 8.762105 BFGS: 194 14:54:29 -190.329099 8.665583 BFGS: 195 14:54:30 -190.776217 8.572734 BFGS: 196 14:54:30 -191.235552 8.452253 BFGS: 197 14:54:30 -191.706496 9.170210 BFGS: 198 14:54:30 -192.193109 9.916424 BFGS: 199 14:54:30 -192.694332 10.665465 BFGS: 200 14:54:30 -193.217956 11.408091 BFGS: 201 14:54:30 -193.760155 12.136160 BFGS: 202 14:54:30 -194.331002 12.878003 BFGS: 203 14:54:30 -194.930710 13.565520 BFGS: 204 14:54:30 -195.560253 14.282857 BFGS: 205 14:54:30 -196.222646 14.886372 BFGS: 206 14:54:30 -196.897983 15.703411 BFGS: 207 14:54:31 -197.558931 16.498771 BFGS: 208 14:54:31 -198.252940 17.049706 BFGS: 209 14:54:31 -198.941853 16.989842 BFGS: 210 14:54:31 -199.428016 15.940932 BFGS: 211 14:54:31 -199.818054 13.854181 BFGS: 212 14:54:31 -200.143374 10.055170 BFGS: 213 14:54:31 -200.310364 6.649108 BFGS: 214 14:54:32 -200.400671 5.970008 BFGS: 215 14:54:32 -200.502233 6.094049 BFGS: 216 14:54:32 -200.544452 5.626792 BFGS: 217 14:54:32 -200.593263 5.684702 BFGS: 218 14:54:32 -200.635433 6.039479 BFGS: 219 14:54:32 -200.679643 6.196645 BFGS: 220 14:54:32 -200.716321 6.007791 BFGS: 221 14:54:32 -200.756047 5.770473 BFGS: 222 14:54:32 -200.796786 5.730431 BFGS: 223 14:54:32 -200.843792 6.131740 BFGS: 224 14:54:32 -200.883920 6.966983 BFGS: 225 14:54:32 -200.908183 7.782931 BFGS: 226 14:54:32 -200.919665 8.162166 BFGS: 227 14:54:32 -200.926219 8.300386 BFGS: 228 14:54:32 -200.929911 8.323229 BFGS: 229 14:54:32 -200.932135 8.279017 BFGS: 230 14:54:32 -200.933277 8.235302 BFGS: 231 14:54:32 -200.933875 8.154773 BFGS: 232 14:54:32 -200.934113 8.151611 BFGS: 233 14:54:33 -200.936819 7.830329 BFGS: 234 14:54:33 -200.951050 7.568185 BFGS: 235 14:54:33 -201.057848 6.186461 BFGS: 236 14:54:33 -201.267083 6.954212 BFGS: 237 14:54:33 -201.688116 7.517848 BFGS: 238 14:54:33 -202.021301 7.124775 BFGS: 239 14:54:33 -202.315588 6.105008 BFGS: 240 14:54:33 -202.563132 3.970733 BFGS: 241 14:54:33 -202.659662 0.863264 BFGS: 242 14:54:33 -202.670207 0.852371 BFGS: 243 14:54:33 -202.671335 0.930214 BFGS: 244 14:54:33 -202.671485 0.955707 BFGS: 245 14:54:33 -202.672057 1.030085 BFGS: 246 14:54:33 -202.672760 1.080618 BFGS: 247 14:54:33 -202.674603 1.160624 BFGS: 248 14:54:33 -202.678691 1.250527 BFGS: 249 14:54:33 -202.689046 1.360258 BFGS: 250 14:54:33 -202.713448 2.335873 BFGS: 251 14:54:33 -202.758944 4.067770 BFGS: 252 14:54:33 -202.818041 4.814612 BFGS: 253 14:54:33 -202.909484 3.468801 BFGS: 254 14:54:33 -202.941128 1.846970 BFGS: 255 14:54:33 -202.945228 1.850594 BFGS: 256 14:54:34 -202.947840 1.797297 BFGS: 257 14:54:34 -202.948534 1.775858 BFGS: 258 14:54:34 -202.949219 1.750542 BFGS: 259 14:54:34 -202.949296 1.748976 BFGS: 260 14:54:34 -202.949393 1.750624 BFGS: 261 14:54:34 -202.949723 1.756169 BFGS: 262 14:54:34 -202.950358 1.760284 BFGS: 263 14:54:34 -202.952201 1.761687 BFGS: 264 14:54:34 -202.956743 1.757590 BFGS: 265 14:54:34 -202.968328 1.700368 BFGS: 266 14:54:34 -202.993763 1.737255 BFGS: 267 14:54:34 -203.046109 2.356117 BFGS: 268 14:54:35 -203.102159 2.287585 BFGS: 269 14:54:35 -203.152423 1.706183 BFGS: 270 14:54:35 -203.185086 0.760578 BFGS: 271 14:54:35 -203.191300 0.149973 BFGS: 272 14:54:35 -203.191823 0.079625 BFGS: 273 14:54:35 -203.191996 0.043943 BFGS: 274 14:54:35 -203.192085 0.022946 BFGS: 275 14:54:35 -203.192123 0.033902 BFGS: 276 14:54:35 -203.192139 0.022078 BFGS: 277 14:54:35 -203.192143 0.008548 BFGS: 278 14:54:35 -203.192143 0.002338 BFGS: 279 14:54:35 -203.192143 0.000471 BFGS: 280 14:54:35 -203.192143 0.000143 BFGS: 281 14:54:36 -203.192143 0.000011 BFGS: 282 14:54:36 -203.192143 0.000002 BFGS: 283 14:54:36 -203.192143 0.000000 BFGS: 284 14:54:36 -203.192143 0.000000 BFGS: 285 14:54:36 -203.192143 0.000000 BFGS: 286 14:54:36 -203.192143 0.000000 Minimization converged after 286 steps. Maximum force component: 3.457310788311107e-09 eV/Angstrom Maximum stress component: 6.487428900842184e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] basis = [[8.19665936e-01 5.04784793e-32 6.58117903e-01] [1.80334064e-01 0.00000000e+00 3.41882097e-01] [9.64646910e-01 0.00000000e+00 9.29123859e-02] [3.53530900e-02 1.00956959e-32 9.07087614e-01] [4.02871538e-01 4.02035375e-01 8.74926667e-01] [5.97128462e-01 4.02035375e-01 1.25073333e-01] [5.97128462e-01 5.97964625e-01 1.25073333e-01] [4.02871538e-01 5.97964625e-01 8.74926667e-01] [0.00000000e+00 7.03766609e-01 0.00000000e+00] [0.00000000e+00 2.96233391e-01 2.82223188e-33] [3.85415915e-01 1.46846485e-32 7.39099367e-01] [6.14584085e-01 0.00000000e+00 2.60900633e-01]] cellpar = Cell([[3.8420783689102844, -4.8305835239364786e-17, -1.2157598209829916], [-2.462560658357015e-19, 6.7150135081863755, -5.29094366721656e-17], [-1.4419249716436995, -4.071381885573475e-17, 5.9155827274098804]]) forces = [[-5.54957640e-10 4.82726775e-27 3.75090559e-10] [ 5.54957640e-10 -4.82726775e-27 -3.75090559e-10] [ 3.29016726e-10 2.12705807e-26 -2.46133859e-09] [-3.29016726e-10 -2.12705807e-26 2.46133859e-09] [ 2.49360440e-10 3.07388463e-10 3.24068287e-09] [-2.49360440e-10 3.07388463e-10 -3.24068287e-09] [-2.49360440e-10 -3.07388463e-10 -3.24068287e-09] [ 2.49360440e-10 -3.07388463e-10 3.24068287e-09] [ 4.31581787e-29 -1.17685529e-09 9.27276619e-27] [-4.31581787e-29 1.17685529e-09 -9.27276619e-27] [ 1.19314644e-09 -5.63351071e-26 3.45731079e-09] [-1.19314644e-09 5.63351071e-26 -3.45731079e-09]] stress = [-2.15393879e-11 4.02464613e-11 6.48742890e-11 1.09618305e-26 -2.14967447e-11 -3.63795732e-27] energy per atom = -16.93267861674264 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0