element(s): ['O', 'V'] AFLOW prototype label: A2B_mP12_14_2e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0654', '0.74366076', '0.89651136', '123.9168', '0.89973026', '0.20174019', '0.80061207', '0.60008995', '0.7006423', '0.70133933', '0.75025857', '0.99842586', '0.99817603'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'V'] representative atom coordinates = [[0.10026974 0.79825981 0.90088181] [0.39991005 0.2993577 0.10124938] [0.24974143 0.00157414 0.24791746]] spacegroup = 14 cell = [[5.4361, 0, 0], [0, 4.5106, 0], [-2.0538994378613, 0, 5.0348861346761]] ========================================= Step Time Energy fmax BFGS: 0 02:02:46 -88.009919 49.2551 BFGS: 1 02:02:46 -97.418938 45.3961 BFGS: 2 02:02:46 -103.600620 43.0691 BFGS: 3 02:02:46 -108.564400 38.4267 BFGS: 4 02:02:46 -112.742479 34.7351 BFGS: 5 02:02:46 -116.996994 31.6364 BFGS: 6 02:02:46 -120.561898 28.8219 BFGS: 7 02:02:46 -123.743649 26.2970 BFGS: 8 02:02:46 -126.574776 23.4787 BFGS: 9 02:02:46 -129.273067 22.2046 BFGS: 10 02:02:46 -131.518881 19.3888 BFGS: 11 02:02:46 -133.688325 17.4539 BFGS: 12 02:02:46 -135.799906 15.3882 BFGS: 13 02:02:46 -137.953316 13.2507 BFGS: 14 02:02:46 -140.132538 11.0559 BFGS: 15 02:02:46 -142.298880 8.8529 BFGS: 16 02:02:46 -144.395669 6.7046 BFGS: 17 02:02:46 -146.363579 6.2034 BFGS: 18 02:02:46 -148.147748 6.0969 BFGS: 19 02:02:46 -149.707634 5.8708 BFGS: 20 02:02:46 -151.031773 5.5513 BFGS: 21 02:02:46 -152.125389 5.1754 BFGS: 22 02:02:46 -153.008507 4.7757 BFGS: 23 02:02:46 -153.716447 5.7818 BFGS: 24 02:02:46 -154.291148 6.6725 BFGS: 25 02:02:46 -154.776081 7.4237 BFGS: 26 02:02:46 -155.208338 8.0636 BFGS: 27 02:02:46 -155.617316 8.6083 BFGS: 28 02:02:46 -156.021336 9.1316 BFGS: 29 02:02:46 -156.430113 9.6182 BFGS: 30 02:02:46 -156.848825 10.0641 BFGS: 31 02:02:46 -157.278686 10.4768 BFGS: 32 02:02:46 -157.719687 10.8735 BFGS: 33 02:02:46 -158.169261 11.2493 BFGS: 34 02:02:46 -158.625130 11.6219 BFGS: 35 02:02:46 -159.081422 11.9835 BFGS: 36 02:02:46 -159.537991 12.3334 BFGS: 37 02:02:46 -159.994679 12.6732 BFGS: 38 02:02:47 -160.451715 13.0005 BFGS: 39 02:02:47 -160.908551 13.3135 BFGS: 40 02:02:47 -161.366023 13.6134 BFGS: 41 02:02:47 -161.823554 13.8945 BFGS: 42 02:02:47 -162.279077 14.1482 BFGS: 43 02:02:47 -162.726231 14.3655 BFGS: 44 02:02:47 -163.160237 14.5344 BFGS: 45 02:02:47 -163.653767 14.7208 BFGS: 46 02:02:47 -164.179648 14.8504 BFGS: 47 02:02:47 -164.674253 14.8857 BFGS: 48 02:02:47 -165.151036 14.8782 BFGS: 49 02:02:47 -165.716697 14.7457 BFGS: 50 02:02:47 -166.276038 14.7874 BFGS: 51 02:02:47 -166.918925 14.9239 BFGS: 52 02:02:47 -167.645887 15.0507 BFGS: 53 02:02:47 -168.381940 15.1643 BFGS: 54 02:02:47 -169.131584 15.2649 BFGS: 55 02:02:47 -169.896372 15.3443 BFGS: 56 02:02:47 -170.670932 15.4062 BFGS: 57 02:02:47 -171.472159 15.4033 BFGS: 58 02:02:47 -172.366996 15.6708 BFGS: 59 02:02:47 -173.098815 15.9333 BFGS: 60 02:02:47 -173.920861 16.1167 BFGS: 61 02:02:47 -174.809489 16.3311 BFGS: 62 02:02:47 -175.748594 16.5693 BFGS: 63 02:02:47 -176.743614 16.8239 BFGS: 64 02:02:47 -177.793902 17.1002 BFGS: 65 02:02:47 -178.899988 17.4057 BFGS: 66 02:02:47 -180.064423 17.7246 BFGS: 67 02:02:47 -181.283590 18.0541 BFGS: 68 02:02:47 -182.551898 18.3852 BFGS: 69 02:02:47 -183.860663 18.7007 BFGS: 70 02:02:47 -185.191667 19.0005 BFGS: 71 02:02:47 -186.513540 19.2339 BFGS: 72 02:02:47 -187.767967 19.3345 BFGS: 73 02:02:47 -189.014856 19.3352 BFGS: 74 02:02:47 -190.247087 19.2629 BFGS: 75 02:02:47 -191.422948 19.0552 BFGS: 76 02:02:47 -192.549901 18.7612 BFGS: 77 02:02:47 -193.621709 18.3875 BFGS: 78 02:02:47 -194.626488 17.9682 BFGS: 79 02:02:47 -195.621061 17.5300 BFGS: 80 02:02:47 -196.562377 17.1175 BFGS: 81 02:02:47 -197.520664 16.7296 BFGS: 82 02:02:47 -198.462756 16.3761 BFGS: 83 02:02:47 -199.431415 16.0658 BFGS: 84 02:02:47 -200.421113 15.7885 BFGS: 85 02:02:47 -201.454965 15.5520 BFGS: 86 02:02:47 -202.545231 15.3673 BFGS: 87 02:02:47 -203.744873 15.2857 BFGS: 88 02:02:47 -204.965834 15.2256 BFGS: 89 02:02:47 -206.121938 15.1872 BFGS: 90 02:02:47 -207.332646 15.3626 BFGS: 91 02:02:47 -208.631099 15.5830 BFGS: 92 02:02:48 -210.050583 15.8512 BFGS: 93 02:02:48 -211.699207 16.1771 BFGS: 94 02:02:48 -213.655782 16.5906 BFGS: 95 02:02:48 -215.935669 17.0996 BFGS: 96 02:02:48 -218.469285 17.6979 BFGS: 97 02:02:48 -221.158217 18.3737 BFGS: 98 02:02:48 -224.007454 19.0685 BFGS: 99 02:02:48 -227.032995 19.8058 BFGS: 100 02:02:48 -230.238308 20.5610 BFGS: 101 02:02:48 -233.623016 21.2958 BFGS: 102 02:02:48 -237.169950 21.9783 BFGS: 103 02:02:48 -240.844613 22.5453 BFGS: 104 02:02:48 -244.604892 22.9180 BFGS: 105 02:02:48 -248.384879 23.0265 BFGS: 106 02:02:48 -251.779105 22.6722 BFGS: 107 02:02:48 -254.825835 22.1878 BFGS: 108 02:02:48 -258.685274 21.3347 BFGS: 109 02:02:48 -261.834747 20.6365 BFGS: 110 02:02:48 -264.868947 19.9405 BFGS: 111 02:02:48 -267.638423 19.9310 BFGS: 112 02:02:48 -270.258563 20.0531 BFGS: 113 02:02:48 -272.666253 20.0277 BFGS: 114 02:02:48 -274.942611 19.9674 BFGS: 115 02:02:48 -277.022859 19.7247 BFGS: 116 02:02:48 -278.994556 19.4609 BFGS: 117 02:02:48 -280.758181 18.9073 BFGS: 118 02:02:48 -282.471120 18.4670 BFGS: 119 02:02:48 -283.925009 17.5112 BFGS: 120 02:02:48 -285.433849 17.0091 BFGS: 121 02:02:48 -286.674016 15.9028 BFGS: 122 02:02:48 -287.991856 15.3430 BFGS: 123 02:02:48 -289.197626 15.0624 BFGS: 124 02:02:48 -290.285599 16.4711 BFGS: 125 02:02:48 -291.290538 18.0051 BFGS: 126 02:02:48 -292.245519 19.2590 BFGS: 127 02:02:48 -293.173540 20.1797 BFGS: 128 02:02:48 -294.087841 20.8817 BFGS: 129 02:02:48 -294.989669 21.3584 BFGS: 130 02:02:48 -295.881185 21.6510 BFGS: 131 02:02:48 -296.756084 21.7294 BFGS: 132 02:02:48 -297.619455 21.6538 BFGS: 133 02:02:48 -298.464748 21.4031 BFGS: 134 02:02:48 -299.278993 20.9664 BFGS: 135 02:02:48 -300.061232 20.4028 BFGS: 136 02:02:49 -300.814996 19.6821 BFGS: 137 02:02:49 -301.545255 18.8383 BFGS: 138 02:02:49 -302.254220 17.8729 BFGS: 139 02:02:49 -302.945115 16.8121 BFGS: 140 02:02:49 -303.608336 15.6736 BFGS: 141 02:02:49 -304.241851 14.4755 BFGS: 142 02:02:49 -304.846136 13.2317 BFGS: 143 02:02:49 -305.417307 11.9317 BFGS: 144 02:02:49 -305.952563 10.5674 BFGS: 145 02:02:49 -306.447237 9.1384 BFGS: 146 02:02:49 -306.895980 7.6392 BFGS: 147 02:02:49 -307.291934 6.5448 BFGS: 148 02:02:49 -307.628214 5.3265 BFGS: 149 02:02:49 -307.894255 3.9091 BFGS: 150 02:02:49 -308.077366 2.2430 BFGS: 151 02:02:49 -308.156514 1.4817 BFGS: 152 02:02:49 -308.176232 1.6050 BFGS: 153 02:02:49 -308.224025 1.0694 BFGS: 154 02:02:49 -308.234362 1.1282 BFGS: 155 02:02:49 -308.257990 0.9845 BFGS: 156 02:02:49 -308.271902 0.8230 BFGS: 157 02:02:49 -308.279037 0.9828 BFGS: 158 02:02:49 -308.281677 0.8255 BFGS: 159 02:02:49 -308.284812 0.6588 BFGS: 160 02:02:49 -308.290204 0.4528 BFGS: 161 02:02:49 -308.297156 0.6094 BFGS: 162 02:02:49 -308.308166 0.8911 BFGS: 163 02:02:49 -308.320469 1.1523 BFGS: 164 02:02:49 -308.335858 1.4016 BFGS: 165 02:02:49 -308.362947 1.5848 BFGS: 166 02:02:49 -308.405555 1.7288 BFGS: 167 02:02:49 -308.469676 1.7956 BFGS: 168 02:02:49 -308.558290 1.8293 BFGS: 169 02:02:49 -308.674731 1.8230 BFGS: 170 02:02:49 -308.820994 1.8582 BFGS: 171 02:02:49 -308.998000 1.8778 BFGS: 172 02:02:49 -309.206346 1.8967 BFGS: 173 02:02:50 -309.445757 1.9085 BFGS: 174 02:02:50 -309.716021 1.9328 BFGS: 175 02:02:50 -310.015488 1.9375 BFGS: 176 02:02:50 -310.344394 1.9878 BFGS: 177 02:02:50 -310.698090 2.0975 BFGS: 178 02:02:50 -311.078528 2.3464 BFGS: 179 02:02:50 -311.478658 2.6554 BFGS: 180 02:02:50 -311.898443 2.8838 BFGS: 181 02:02:50 -312.331089 3.2233 BFGS: 182 02:02:50 -312.776945 3.3709 BFGS: 183 02:02:50 -313.223149 3.8045 BFGS: 184 02:02:50 -313.659577 4.4669 BFGS: 185 02:02:50 -314.016978 5.7272 BFGS: 186 02:02:50 -314.530176 4.5730 BFGS: 187 02:02:50 -314.952862 4.3142 BFGS: 188 02:02:50 -315.337072 4.2015 BFGS: 189 02:02:50 -315.678507 4.2465 BFGS: 190 02:02:50 -315.965010 4.4811 BFGS: 191 02:02:50 -316.189062 4.9343 BFGS: 192 02:02:50 -316.336594 4.9268 BFGS: 193 02:02:50 -316.439081 5.5462 BFGS: 194 02:02:50 -316.529098 4.8578 BFGS: 195 02:02:50 -316.646426 4.9785 BFGS: 196 02:02:50 -316.788567 4.4037 BFGS: 197 02:02:50 -316.901426 3.9133 BFGS: 198 02:02:50 -317.002566 3.7601 BFGS: 199 02:02:50 -317.168874 4.2971 BFGS: 200 02:02:50 -317.381222 4.6125 BFGS: 201 02:02:50 -317.599648 4.3461 BFGS: 202 02:02:50 -317.776862 3.3267 BFGS: 203 02:02:50 -317.862803 2.7350 BFGS: 204 02:02:50 -317.918404 2.5128 BFGS: 205 02:02:51 -317.959008 2.9062 BFGS: 206 02:02:51 -318.001771 3.2577 BFGS: 207 02:02:51 -318.032650 3.2318 BFGS: 208 02:02:51 -318.050124 2.8765 BFGS: 209 02:02:51 -318.058667 2.5449 BFGS: 210 02:02:51 -318.067415 2.2830 BFGS: 211 02:02:51 -318.080174 2.2964 BFGS: 212 02:02:51 -318.104836 2.2694 BFGS: 213 02:02:51 -318.157378 2.1057 BFGS: 214 02:02:51 -318.253918 1.7172 BFGS: 215 02:02:51 -318.352856 1.4436 BFGS: 216 02:02:51 -318.451345 1.3943 BFGS: 217 02:02:51 -318.531576 1.0337 BFGS: 218 02:02:51 -318.563452 0.4382 BFGS: 219 02:02:51 -318.566178 0.2227 BFGS: 220 02:02:51 -318.567077 0.0920 BFGS: 221 02:02:51 -318.567167 0.0316 BFGS: 222 02:02:51 -318.567195 0.0138 BFGS: 223 02:02:51 -318.567197 0.0043 BFGS: 224 02:02:51 -318.567197 0.0016 BFGS: 225 02:02:51 -318.567197 0.0004 BFGS: 226 02:02:51 -318.567197 0.0001 BFGS: 227 02:02:51 -318.567197 0.0000 BFGS: 228 02:02:51 -318.567197 0.0000 BFGS: 229 02:02:51 -318.567197 0.0000 BFGS: 230 02:02:51 -318.567197 0.0000 BFGS: 231 02:02:51 -318.567197 0.0000 BFGS: 232 02:02:51 -318.567197 0.0000 Minimization converged after 232 steps. Maximum force component: 8.525727612231863e-09 eV/Angstrom Maximum stress component: 3.3855770244177064e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] basis = [[0.10412777 0.75 0.19793611] [0.89587223 0.25 0.30206389] [0.89587223 0.25 0.80206389] [0.10412777 0.75 0.69793611] [0.60412777 0.25 0.94793611] [0.39587223 0.75 0.55206389] [0.39587223 0.75 0.05206389] [0.60412777 0.25 0.44793611] [0.25 0.25 0.375 ] [0.75 0.75 0.125 ] [0.75 0.75 0.625 ] [0.25 0.25 0.875 ]] cellpar = Cell([[5.03733943452729, -5.4317794908065266e-17, 2.300507574120321], [-5.630784582280376e-17, 2.9386170589466007, -3.78683592032116e-17], [0.6335707883351809, -3.7776579710147507e-17, 5.658177210810975]]) forces = [[-3.76005560e-09 -1.14859440e-09 -3.33147778e-09] [ 3.76005560e-09 -1.14859440e-09 3.33147778e-09] [ 3.76005560e-09 1.14859440e-09 3.33147778e-09] [-3.76005560e-09 1.14859440e-09 -3.33147778e-09] [-6.02925155e-09 -1.34351264e-10 2.59443907e-09] [ 6.02925155e-09 -1.34351264e-10 -2.59443907e-09] [ 6.02925155e-09 1.34351264e-10 -2.59443907e-09] [-6.02925155e-09 1.34351264e-10 2.59443907e-09] [ 8.52572761e-09 -3.93960542e-10 -8.00264151e-10] [-8.52572761e-09 -3.93960542e-10 8.00264151e-10] [-8.52572761e-09 3.93960542e-10 8.00264151e-10] [ 8.52572761e-09 3.93960542e-10 -8.00264151e-10]] stress = [ 2.29329647e-10 -3.38557702e-10 1.82488774e-10 -4.38845457e-27 -3.17684046e-10 3.46075509e-27] energy per atom = -26.547266425170942 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP12_14_2e_e, while relaxed is A2B_oC6_65_h_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.