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 13:54:18 -88.009919 49.255062 BFGS: 1 13:54:18 -97.418938 45.396140 BFGS: 2 13:54:19 -103.600620 43.069097 BFGS: 3 13:54:19 -108.564400 38.426715 BFGS: 4 13:54:20 -112.742479 34.735071 BFGS: 5 13:54:20 -116.996994 31.636353 BFGS: 6 13:54:20 -120.561898 28.821948 BFGS: 7 13:54:20 -123.743649 26.297001 BFGS: 8 13:54:21 -126.574776 23.478696 BFGS: 9 13:54:21 -129.273067 22.204616 BFGS: 10 13:54:21 -131.518881 19.388806 BFGS: 11 13:54:22 -133.688325 17.453863 BFGS: 12 13:54:22 -135.799906 15.388245 BFGS: 13 13:54:22 -137.953316 13.250723 BFGS: 14 13:54:22 -140.132538 11.055916 BFGS: 15 13:54:23 -142.298880 8.852944 BFGS: 16 13:54:23 -144.395669 6.704567 BFGS: 17 13:54:23 -146.363579 6.203373 BFGS: 18 13:54:23 -148.147748 6.096915 BFGS: 19 13:54:23 -149.707634 5.870776 BFGS: 20 13:54:23 -151.031773 5.551289 BFGS: 21 13:54:23 -152.125389 5.175387 BFGS: 22 13:54:23 -153.008507 4.775708 BFGS: 23 13:54:23 -153.716447 5.781766 BFGS: 24 13:54:23 -154.291148 6.672484 BFGS: 25 13:54:23 -154.776081 7.423736 BFGS: 26 13:54:23 -155.208338 8.063611 BFGS: 27 13:54:23 -155.617316 8.608261 BFGS: 28 13:54:23 -156.021336 9.131558 BFGS: 29 13:54:24 -156.430113 9.618230 BFGS: 30 13:54:24 -156.848825 10.064099 BFGS: 31 13:54:24 -157.278686 10.476775 BFGS: 32 13:54:24 -157.719687 10.873463 BFGS: 33 13:54:24 -158.169261 11.249280 BFGS: 34 13:54:24 -158.625130 11.621925 BFGS: 35 13:54:24 -159.081422 11.983522 BFGS: 36 13:54:24 -159.537991 12.333430 BFGS: 37 13:54:24 -159.994679 12.673159 BFGS: 38 13:54:24 -160.451715 13.000527 BFGS: 39 13:54:24 -160.908551 13.313456 BFGS: 40 13:54:24 -161.366023 13.613353 BFGS: 41 13:54:24 -161.823554 13.894470 BFGS: 42 13:54:24 -162.279077 14.148241 BFGS: 43 13:54:25 -162.726231 14.365517 BFGS: 44 13:54:25 -163.160237 14.534368 BFGS: 45 13:54:25 -163.653767 14.720755 BFGS: 46 13:54:25 -164.179648 14.850423 BFGS: 47 13:54:25 -164.674253 14.885742 BFGS: 48 13:54:25 -165.151036 14.878201 BFGS: 49 13:54:25 -165.716697 14.745703 BFGS: 50 13:54:25 -166.276038 14.787374 BFGS: 51 13:54:25 -166.918925 14.923899 BFGS: 52 13:54:26 -167.645887 15.050660 BFGS: 53 13:54:26 -168.381940 15.164301 BFGS: 54 13:54:26 -169.131584 15.264902 BFGS: 55 13:54:26 -169.896372 15.344284 BFGS: 56 13:54:27 -170.670932 15.406177 BFGS: 57 13:54:27 -171.472159 15.403255 BFGS: 58 13:54:27 -172.366996 15.670775 BFGS: 59 13:54:28 -173.098815 15.933271 BFGS: 60 13:54:28 -173.920861 16.116725 BFGS: 61 13:54:28 -174.809489 16.331054 BFGS: 62 13:54:28 -175.748594 16.569291 BFGS: 63 13:54:28 -176.743614 16.823909 BFGS: 64 13:54:28 -177.793902 17.100166 BFGS: 65 13:54:29 -178.899988 17.405738 BFGS: 66 13:54:29 -180.064423 17.724587 BFGS: 67 13:54:29 -181.283590 18.054067 BFGS: 68 13:54:29 -182.551898 18.385231 BFGS: 69 13:54:29 -183.860663 18.700716 BFGS: 70 13:54:30 -185.191667 19.000526 BFGS: 71 13:54:30 -186.513540 19.233899 BFGS: 72 13:54:30 -187.767967 19.334520 BFGS: 73 13:54:30 -189.014856 19.335225 BFGS: 74 13:54:30 -190.247087 19.262892 BFGS: 75 13:54:31 -191.422948 19.055235 BFGS: 76 13:54:31 -192.549901 18.761223 BFGS: 77 13:54:31 -193.621709 18.387540 BFGS: 78 13:54:31 -194.626488 17.968202 BFGS: 79 13:54:31 -195.621061 17.530026 BFGS: 80 13:54:32 -196.562377 17.117498 BFGS: 81 13:54:32 -197.520664 16.729618 BFGS: 82 13:54:32 -198.462756 16.376100 BFGS: 83 13:54:32 -199.431415 16.065838 BFGS: 84 13:54:32 -200.421113 15.788485 BFGS: 85 13:54:33 -201.454965 15.551958 BFGS: 86 13:54:33 -202.545231 15.367300 BFGS: 87 13:54:33 -203.744873 15.285699 BFGS: 88 13:54:33 -204.965834 15.225589 BFGS: 89 13:54:33 -206.121938 15.187183 BFGS: 90 13:54:34 -207.332646 15.362554 BFGS: 91 13:54:34 -208.631099 15.582955 BFGS: 92 13:54:34 -210.050583 15.851227 BFGS: 93 13:54:34 -211.699207 16.177142 BFGS: 94 13:54:34 -213.655782 16.590635 BFGS: 95 13:54:35 -215.935669 17.099560 BFGS: 96 13:54:35 -218.469285 17.697863 BFGS: 97 13:54:35 -221.158217 18.373720 BFGS: 98 13:54:35 -224.007454 19.068466 BFGS: 99 13:54:35 -227.032995 19.805848 BFGS: 100 13:54:36 -230.238308 20.561045 BFGS: 101 13:54:36 -233.623016 21.295757 BFGS: 102 13:54:36 -237.169950 21.978271 BFGS: 103 13:54:36 -240.844613 22.545258 BFGS: 104 13:54:36 -244.604892 22.917951 BFGS: 105 13:54:36 -248.384879 23.026477 BFGS: 106 13:54:37 -251.779105 22.672234 BFGS: 107 13:54:37 -254.825835 22.187804 BFGS: 108 13:54:37 -258.685274 21.334688 BFGS: 109 13:54:37 -261.834747 20.636456 BFGS: 110 13:54:37 -264.868947 19.940505 BFGS: 111 13:54:38 -267.638423 19.930976 BFGS: 112 13:54:38 -270.258563 20.053092 BFGS: 113 13:54:38 -272.666253 20.027692 BFGS: 114 13:54:38 -274.942611 19.967352 BFGS: 115 13:54:38 -277.022859 19.724727 BFGS: 116 13:54:39 -278.994556 19.460922 BFGS: 117 13:54:39 -280.758181 18.907253 BFGS: 118 13:54:39 -282.471120 18.466974 BFGS: 119 13:54:39 -283.925009 17.511243 BFGS: 120 13:54:39 -285.433849 17.009065 BFGS: 121 13:54:39 -286.674016 15.902819 BFGS: 122 13:54:40 -287.991856 15.342982 BFGS: 123 13:54:40 -289.197626 15.062404 BFGS: 124 13:54:40 -290.285599 16.471058 BFGS: 125 13:54:40 -291.290538 18.005107 BFGS: 126 13:54:40 -292.245519 19.259025 BFGS: 127 13:54:40 -293.173540 20.179736 BFGS: 128 13:54:40 -294.087841 20.881673 BFGS: 129 13:54:41 -294.989669 21.358362 BFGS: 130 13:54:41 -295.881185 21.650952 BFGS: 131 13:54:41 -296.756084 21.729388 BFGS: 132 13:54:41 -297.619455 21.653816 BFGS: 133 13:54:41 -298.464748 21.403050 BFGS: 134 13:54:41 -299.278993 20.966375 BFGS: 135 13:54:41 -300.061232 20.402787 BFGS: 136 13:54:42 -300.814996 19.682080 BFGS: 137 13:54:42 -301.545255 18.838338 BFGS: 138 13:54:42 -302.254220 17.872901 BFGS: 139 13:54:42 -302.945115 16.812138 BFGS: 140 13:54:42 -303.608336 15.673589 BFGS: 141 13:54:43 -304.241851 14.475531 BFGS: 142 13:54:43 -304.846136 13.231670 BFGS: 143 13:54:43 -305.417307 11.931727 BFGS: 144 13:54:43 -305.952563 10.567406 BFGS: 145 13:54:43 -306.447237 9.138436 BFGS: 146 13:54:43 -306.895980 7.639206 BFGS: 147 13:54:43 -307.291934 6.544827 BFGS: 148 13:54:43 -307.628214 5.326536 BFGS: 149 13:54:43 -307.894255 3.909136 BFGS: 150 13:54:44 -308.077366 2.242984 BFGS: 151 13:54:44 -308.156514 1.481668 BFGS: 152 13:54:44 -308.176232 1.604952 BFGS: 153 13:54:44 -308.224025 1.069448 BFGS: 154 13:54:44 -308.234362 1.128238 BFGS: 155 13:54:44 -308.257990 0.984463 BFGS: 156 13:54:44 -308.271902 0.822953 BFGS: 157 13:54:45 -308.279037 0.982785 BFGS: 158 13:54:45 -308.281677 0.825512 BFGS: 159 13:54:45 -308.284812 0.658789 BFGS: 160 13:54:45 -308.290204 0.452842 BFGS: 161 13:54:45 -308.297156 0.609381 BFGS: 162 13:54:45 -308.308166 0.891083 BFGS: 163 13:54:45 -308.320469 1.152292 BFGS: 164 13:54:45 -308.335858 1.401590 BFGS: 165 13:54:46 -308.362947 1.584786 BFGS: 166 13:54:46 -308.405555 1.728813 BFGS: 167 13:54:46 -308.469676 1.795587 BFGS: 168 13:54:46 -308.558290 1.829291 BFGS: 169 13:54:46 -308.674731 1.822960 BFGS: 170 13:54:46 -308.820994 1.858162 BFGS: 171 13:54:46 -308.998000 1.877831 BFGS: 172 13:54:47 -309.206346 1.896670 BFGS: 173 13:54:47 -309.445757 1.908489 BFGS: 174 13:54:47 -309.716021 1.932769 BFGS: 175 13:54:47 -310.015488 1.937510 BFGS: 176 13:54:47 -310.344394 1.987806 BFGS: 177 13:54:47 -310.698090 2.097471 BFGS: 178 13:54:47 -311.078528 2.346428 BFGS: 179 13:54:48 -311.478658 2.655398 BFGS: 180 13:54:48 -311.898443 2.883829 BFGS: 181 13:54:48 -312.331089 3.223293 BFGS: 182 13:54:48 -312.776945 3.370894 BFGS: 183 13:54:48 -313.223149 3.804487 BFGS: 184 13:54:48 -313.659577 4.466917 BFGS: 185 13:54:49 -314.016978 5.727180 BFGS: 186 13:54:49 -314.530176 4.572989 BFGS: 187 13:54:49 -314.952862 4.314204 BFGS: 188 13:54:49 -315.337072 4.201539 BFGS: 189 13:54:49 -315.678507 4.246516 BFGS: 190 13:54:49 -315.965010 4.481054 BFGS: 191 13:54:50 -316.189062 4.934251 BFGS: 192 13:54:50 -316.336594 4.926764 BFGS: 193 13:54:50 -316.439081 5.546198 BFGS: 194 13:54:50 -316.529098 4.857811 BFGS: 195 13:54:50 -316.646426 4.978473 BFGS: 196 13:54:50 -316.788567 4.403726 BFGS: 197 13:54:51 -316.901426 3.913304 BFGS: 198 13:54:51 -317.002566 3.760130 BFGS: 199 13:54:51 -317.168874 4.297124 BFGS: 200 13:54:51 -317.381222 4.612478 BFGS: 201 13:54:51 -317.599648 4.346067 BFGS: 202 13:54:51 -317.776862 3.326651 BFGS: 203 13:54:52 -317.862803 2.735048 BFGS: 204 13:54:52 -317.918404 2.512831 BFGS: 205 13:54:52 -317.959008 2.906156 BFGS: 206 13:54:52 -318.001771 3.257682 BFGS: 207 13:54:52 -318.032650 3.231765 BFGS: 208 13:54:52 -318.050124 2.876499 BFGS: 209 13:54:53 -318.058667 2.544907 BFGS: 210 13:54:53 -318.067415 2.283046 BFGS: 211 13:54:53 -318.080174 2.296428 BFGS: 212 13:54:53 -318.104836 2.269387 BFGS: 213 13:54:53 -318.157378 2.105746 BFGS: 214 13:54:53 -318.253918 1.717153 BFGS: 215 13:54:54 -318.352856 1.443589 BFGS: 216 13:54:54 -318.451345 1.394298 BFGS: 217 13:54:54 -318.531576 1.033748 BFGS: 218 13:54:54 -318.563452 0.438164 BFGS: 219 13:54:54 -318.566178 0.222669 BFGS: 220 13:54:54 -318.567077 0.092014 BFGS: 221 13:54:55 -318.567167 0.031595 BFGS: 222 13:54:55 -318.567195 0.013753 BFGS: 223 13:54:55 -318.567197 0.004268 BFGS: 224 13:54:55 -318.567197 0.001585 BFGS: 225 13:54:55 -318.567197 0.000398 BFGS: 226 13:54:55 -318.567197 0.000063 BFGS: 227 13:54:56 -318.567197 0.000023 BFGS: 228 13:54:56 -318.567197 0.000002 BFGS: 229 13:54:56 -318.567197 0.000000 BFGS: 230 13:54:56 -318.567197 0.000000 BFGS: 231 13:54:56 -318.567197 0.000000 BFGS: 232 13:54:56 -318.567197 0.000000 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.