element(s): ['H', 'O', 'V'] AFLOW prototype label: A2B5C2_mC18_12_i_a2i_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.8417', '0.25786838', '0.4218651', '89.3605', '0.354029', '0.44459932', '0.31253762', '0.13965074', '0.63361217', '0.35482797', '0.14552221', '0.10596065'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O', 'O', 'O', 'V'] representative atom coordinates = [[0.645971 0. 0.55540068] [0. 0. 0. ] [0.68746238 0. 0.86034926] [0.36638783 0. 0.64517203] [0.85447779 0. 0.89403935]] spacegroup = 12 cell = [[11.8417, 0, 0], [0, 3.0536, 0], [0.055756635080904, 0, 4.9952888362581]] ========================================= Step Time Energy fmax BFGS: 0 13:25:29 -66.261693 126.3576 BFGS: 1 13:25:29 -93.449620 56.9856 BFGS: 2 13:25:29 -111.391129 61.4773 BFGS: 3 13:25:29 -123.719486 57.5736 BFGS: 4 13:25:29 -137.416246 51.3164 BFGS: 5 13:25:29 -147.276531 44.8234 BFGS: 6 13:25:30 -156.696819 38.7478 BFGS: 7 13:25:30 -165.181633 34.3806 BFGS: 8 13:25:30 -174.174368 27.9113 BFGS: 9 13:25:30 -182.615761 21.1288 BFGS: 10 13:25:30 -188.932305 16.9547 BFGS: 11 13:25:30 -193.935020 12.6885 BFGS: 12 13:25:30 -197.609562 10.3482 BFGS: 13 13:25:30 -200.581818 8.9831 BFGS: 14 13:25:30 -203.101957 8.9236 BFGS: 15 13:25:31 -205.197398 10.2980 BFGS: 16 13:25:31 -207.390626 11.5487 BFGS: 17 13:25:31 -209.156694 12.4229 BFGS: 18 13:25:31 -210.711635 13.1436 BFGS: 19 13:25:31 -212.120764 13.7765 BFGS: 20 13:25:31 -213.449496 14.3617 BFGS: 21 13:25:31 -214.755676 14.9388 BFGS: 22 13:25:31 -216.100047 15.4575 BFGS: 23 13:25:32 -217.519237 15.9738 BFGS: 24 13:25:32 -219.089299 16.4698 BFGS: 25 13:25:32 -220.883418 16.9796 BFGS: 26 13:25:32 -223.006382 17.4980 BFGS: 27 13:25:32 -225.582172 18.0383 BFGS: 28 13:25:32 -228.559880 18.5500 BFGS: 29 13:25:32 -231.577135 18.9701 BFGS: 30 13:25:33 -234.555164 19.2264 BFGS: 31 13:25:33 -237.355037 19.3251 BFGS: 32 13:25:33 -239.939898 19.1315 BFGS: 33 13:25:33 -242.234172 18.7897 BFGS: 34 13:25:33 -244.164113 18.1171 BFGS: 35 13:25:33 -245.697054 17.6115 BFGS: 36 13:25:33 -246.967114 16.8473 BFGS: 37 13:25:34 -248.078151 16.4682 BFGS: 38 13:25:34 -249.118153 16.0104 BFGS: 39 13:25:34 -250.119106 15.7044 BFGS: 40 13:25:34 -251.108343 15.4552 BFGS: 41 13:25:34 -252.084652 15.2603 BFGS: 42 13:25:34 -253.056897 15.3499 BFGS: 43 13:25:34 -254.021366 15.4578 BFGS: 44 13:25:34 -254.982028 15.5612 BFGS: 45 13:25:35 -255.937083 15.6793 BFGS: 46 13:25:35 -256.887854 15.7953 BFGS: 47 13:25:35 -257.835139 15.9244 BFGS: 48 13:25:35 -258.779446 16.0440 BFGS: 49 13:25:35 -259.719909 16.1636 BFGS: 50 13:25:35 -260.656660 16.2821 BFGS: 51 13:25:35 -261.589857 16.3995 BFGS: 52 13:25:35 -262.519679 16.5155 BFGS: 53 13:25:35 -263.446288 16.6327 BFGS: 54 13:25:36 -264.369739 16.7459 BFGS: 55 13:25:36 -265.290432 16.8579 BFGS: 56 13:25:36 -266.208894 16.9745 BFGS: 57 13:25:36 -267.124477 17.0719 BFGS: 58 13:25:36 -268.036903 17.1790 BFGS: 59 13:25:36 -268.946993 17.2786 BFGS: 60 13:25:37 -269.854058 17.3750 BFGS: 61 13:25:37 -270.757919 17.4663 BFGS: 62 13:25:37 -271.658756 17.5558 BFGS: 63 13:25:37 -272.556857 17.6392 BFGS: 64 13:25:37 -273.451704 17.7126 BFGS: 65 13:25:37 -274.343812 17.7777 BFGS: 66 13:25:37 -275.233118 17.8334 BFGS: 67 13:25:37 -276.120029 18.3766 BFGS: 68 13:25:38 -277.003994 19.3480 BFGS: 69 13:25:38 -277.886356 20.3462 BFGS: 70 13:25:38 -278.766725 21.3763 BFGS: 71 13:25:38 -279.645543 22.4421 BFGS: 72 13:25:38 -280.524045 23.5449 BFGS: 73 13:25:38 -281.401268 24.6825 BFGS: 74 13:25:39 -282.277093 25.8531 BFGS: 75 13:25:39 -283.151303 27.0489 BFGS: 76 13:25:39 -284.024812 28.2642 BFGS: 77 13:25:39 -284.899030 29.4918 BFGS: 78 13:25:39 -285.776018 30.7283 BFGS: 79 13:25:39 -286.657910 31.9757 BFGS: 80 13:25:39 -287.545342 33.2445 BFGS: 81 13:25:39 -288.440051 34.5427 BFGS: 82 13:25:40 -289.344361 35.8714 BFGS: 83 13:25:40 -290.259195 37.2376 BFGS: 84 13:25:40 -291.163894 38.6108 BFGS: 85 13:25:40 -292.056053 39.9889 BFGS: 86 13:25:40 -292.936989 41.3656 BFGS: 87 13:25:41 -293.809155 42.7497 BFGS: 88 13:25:41 -294.674783 44.1338 BFGS: 89 13:25:41 -295.532416 45.5328 BFGS: 90 13:25:41 -296.382737 46.9237 BFGS: 91 13:25:41 -297.227792 48.3296 BFGS: 92 13:25:42 -298.071151 49.7280 BFGS: 93 13:25:42 -298.909145 51.1516 BFGS: 94 13:25:42 -299.747648 52.5599 BFGS: 95 13:25:42 -300.580259 54.0045 BFGS: 96 13:25:42 -301.414871 55.4359 BFGS: 97 13:25:43 -302.244965 56.8956 BFGS: 98 13:25:43 -303.074837 58.3557 BFGS: 99 13:25:43 -303.901246 59.8423 BFGS: 100 13:25:43 -304.724118 61.3362 BFGS: 101 13:25:43 -305.544615 62.8473 BFGS: 102 13:25:44 -306.361269 64.3720 BFGS: 103 13:25:44 -307.176337 65.9168 BFGS: 104 13:25:44 -307.990997 67.4792 BFGS: 105 13:25:44 -308.807046 69.0615 BFGS: 106 13:25:44 -309.627214 70.6647 BFGS: 107 13:25:44 -310.444567 72.2900 BFGS: 108 13:25:44 -311.264108 73.9349 BFGS: 109 13:25:45 -312.083172 75.6047 BFGS: 110 13:25:45 -312.907363 77.2993 BFGS: 111 13:25:45 -313.737649 79.0195 BFGS: 112 13:25:45 -314.573457 80.7632 BFGS: 113 13:25:45 -315.408503 82.5300 BFGS: 114 13:25:46 -316.249594 84.3238 BFGS: 115 13:25:46 -317.099303 86.1469 BFGS: 116 13:25:46 -317.957458 87.9929 BFGS: 117 13:25:46 -318.821463 89.8581 BFGS: 118 13:25:46 -319.695115 91.7573 BFGS: 119 13:25:47 -320.576926 93.6670 BFGS: 120 13:25:47 -321.465190 95.6006 BFGS: 121 13:25:47 -322.360584 97.5580 BFGS: 122 13:25:48 -323.259808 99.5364 BFGS: 123 13:25:48 -324.164317 101.5283 BFGS: 124 13:25:48 -325.074222 103.5291 BFGS: 125 13:25:48 -325.985670 105.5473 BFGS: 126 13:25:49 -326.897159 107.5615 BFGS: 127 13:25:49 -327.815149 109.5865 BFGS: 128 13:25:49 -328.736181 111.6029 BFGS: 129 13:25:50 -329.660701 113.6143 BFGS: 130 13:25:50 -330.589115 115.6123 BFGS: 131 13:25:50 -331.520087 117.5961 BFGS: 132 13:25:50 -332.455814 119.5487 BFGS: 133 13:25:51 -333.395598 121.4721 BFGS: 134 13:25:51 -334.338244 123.3547 BFGS: 135 13:25:51 -335.290251 125.2085 BFGS: 136 13:25:52 -336.251399 127.0071 BFGS: 137 13:25:52 -337.219643 128.7569 BFGS: 138 13:25:53 -338.191412 130.4312 BFGS: 139 13:25:53 -339.165647 132.0504 BFGS: 140 13:25:53 -340.130956 133.5669 BFGS: 141 13:25:54 -341.097971 135.0229 BFGS: 142 13:25:54 -342.069081 136.3784 BFGS: 143 13:25:54 -343.031774 137.6720 BFGS: 144 13:25:54 -343.980418 138.8489 BFGS: 145 13:25:55 -344.894164 139.9353 BFGS: 146 13:25:55 -345.794216 140.9119 BFGS: 147 13:25:55 -346.685400 141.8351 BFGS: 148 13:25:56 -347.573886 142.6753 BFGS: 149 13:25:56 -348.450264 143.4735 BFGS: 150 13:25:56 -349.317698 144.1900 BFGS: 151 13:25:57 -350.169853 144.8675 BFGS: 152 13:25:57 -351.017182 145.4859 BFGS: 153 13:25:57 -351.857002 146.0671 BFGS: 154 13:25:57 -352.701087 146.6109 BFGS: 155 13:25:58 -353.569879 147.1661 BFGS: 156 13:25:58 -354.491226 147.7646 BFGS: 157 13:25:58 -355.502395 148.5065 BFGS: 158 13:25:59 -356.704529 149.5842 BFGS: 159 13:25:59 -358.115440 151.3234 BFGS: 160 13:25:59 -359.469783 153.1751 BFGS: 161 13:25:59 -360.869833 154.9304 BFGS: 162 13:25:59 -362.280079 156.4313 BFGS: 163 13:25:59 -363.709878 157.7129 BFGS: 164 13:26:00 -365.151234 158.5462 BFGS: 165 13:26:00 -366.591973 159.0193 BFGS: 166 13:26:00 -368.042696 158.7219 BFGS: 167 13:26:00 -369.471939 157.9215 BFGS: 168 13:26:00 -370.934651 155.9260 BFGS: 169 13:26:00 -372.304334 153.5399 BFGS: 170 13:26:00 -373.755110 149.5090 BFGS: 171 13:26:00 -375.028285 145.5103 BFGS: 172 13:26:00 -376.308693 140.2092 BFGS: 173 13:26:00 -377.506091 134.8428 BFGS: 174 13:26:01 -378.737241 128.4529 BFGS: 175 13:26:01 -379.872194 122.4109 BFGS: 176 13:26:01 -381.170486 115.1103 BFGS: 177 13:26:01 -382.306622 108.9612 BFGS: 178 13:26:02 -383.812319 100.9243 BFGS: 179 13:26:02 -385.057291 94.8512 BFGS: 180 13:26:03 -386.507567 88.3152 BFGS: 181 13:26:03 -387.956571 82.5243 BFGS: 182 13:26:03 -389.381073 77.4475 BFGS: 183 13:26:04 -390.818628 72.9192 BFGS: 184 13:26:04 -392.270195 68.8715 BFGS: 185 13:26:05 -393.745277 65.2093 BFGS: 186 13:26:05 -395.241579 61.8811 BFGS: 187 13:26:05 -396.762080 58.8401 BFGS: 188 13:26:06 -398.305263 57.3844 BFGS: 189 13:26:06 -399.873759 56.3712 BFGS: 190 13:26:07 -401.465433 55.3379 BFGS: 191 13:26:07 -403.075331 54.2959 BFGS: 192 13:26:07 -404.704766 53.2262 BFGS: 193 13:26:08 -406.348964 52.1334 BFGS: 194 13:26:09 -408.006390 51.0263 BFGS: 195 13:26:09 -409.655877 49.9024 BFGS: 196 13:26:09 -411.285557 48.7684 BFGS: 197 13:26:09 -412.887538 47.6681 BFGS: 198 13:26:10 -414.480045 46.5326 BFGS: 199 13:26:10 -416.057176 45.3969 BFGS: 200 13:26:10 -417.625774 44.2235 BFGS: 201 13:26:11 -419.184003 43.0148 BFGS: 202 13:26:11 -420.736260 41.7758 BFGS: 203 13:26:12 -422.269419 40.4781 BFGS: 204 13:26:12 -423.754654 39.1313 BFGS: 205 13:26:13 -425.188755 37.7261 BFGS: 206 13:26:13 -426.584658 36.3013 BFGS: 207 13:26:14 -427.949044 34.7173 BFGS: 208 13:26:14 -429.292624 33.0251 BFGS: 209 13:26:14 -430.631253 31.1808 BFGS: 210 13:26:15 -431.919901 29.2241 BFGS: 211 13:26:15 -433.147358 27.2042 BFGS: 212 13:26:15 -434.280752 25.2154 BFGS: 213 13:26:16 -435.384799 23.1602 BFGS: 214 13:26:16 -436.384252 22.3101 BFGS: 215 13:26:16 -437.372798 21.5056 BFGS: 216 13:26:17 -438.273528 20.6281 BFGS: 217 13:26:17 -439.170755 19.6067 BFGS: 218 13:26:18 -440.006553 18.5439 BFGS: 219 13:26:18 -440.829307 17.4282 BFGS: 220 13:26:19 -441.625705 16.2954 BFGS: 221 13:26:19 -442.381199 15.2278 BFGS: 222 13:26:19 -443.023375 14.3494 BFGS: 223 13:26:19 -443.596948 13.6185 BFGS: 224 13:26:20 -444.126526 12.9934 BFGS: 225 13:26:20 -444.624911 12.4545 BFGS: 226 13:26:20 -445.099172 11.9876 BFGS: 227 13:26:21 -445.555084 11.5737 BFGS: 228 13:26:21 -445.995472 11.2086 BFGS: 229 13:26:21 -446.422074 10.8859 BFGS: 230 13:26:22 -446.834960 10.6014 BFGS: 231 13:26:22 -447.237882 10.3450 BFGS: 232 13:26:22 -447.631835 10.1182 BFGS: 233 13:26:23 -448.017193 9.9088 BFGS: 234 13:26:23 -448.394640 9.7233 BFGS: 235 13:26:24 -448.765539 9.5473 BFGS: 236 13:26:24 -449.128884 9.3921 BFGS: 237 13:26:24 -449.487098 9.2346 BFGS: 238 13:26:24 -449.840072 9.0907 BFGS: 239 13:26:25 -450.187450 8.9419 BFGS: 240 13:26:25 -450.527892 8.7939 BFGS: 241 13:26:26 -450.859677 8.6348 BFGS: 242 13:26:26 -451.179430 8.4723 BFGS: 243 13:26:27 -451.482651 8.3018 BFGS: 244 13:26:27 -451.766301 8.1197 BFGS: 245 13:26:27 -452.025182 7.9291 BFGS: 246 13:26:28 -452.257422 7.7227 BFGS: 247 13:26:28 -452.460208 7.4940 BFGS: 248 13:26:28 -452.633180 7.2187 BFGS: 249 13:26:29 -452.774157 6.8862 BFGS: 250 13:26:29 -452.883862 6.4239 BFGS: 251 13:26:29 -452.962297 5.7705 BFGS: 252 13:26:30 -453.014496 4.7100 BFGS: 253 13:26:30 -453.052480 4.1636 BFGS: 254 13:26:30 -453.142310 4.5162 BFGS: 255 13:26:31 -453.195930 4.3668 BFGS: 256 13:26:31 -453.228974 4.3242 BFGS: 257 13:26:31 -453.247639 3.9126 BFGS: 258 13:26:32 -453.270718 3.7669 BFGS: 259 13:26:32 -453.303456 3.9731 BFGS: 260 13:26:33 -453.343788 3.8577 BFGS: 261 13:26:33 -453.409038 2.7669 BFGS: 262 13:26:34 -453.443420 2.9114 BFGS: 263 13:26:34 -453.545176 2.5837 BFGS: 264 13:26:34 -453.583570 2.0320 BFGS: 265 13:26:35 -453.622422 1.4683 BFGS: 266 13:26:35 -453.668106 1.8219 BFGS: 267 13:26:35 -453.729331 2.1076 BFGS: 268 13:26:36 -453.794253 2.1086 BFGS: 269 13:26:36 -453.858063 1.7443 BFGS: 270 13:26:36 -453.907267 1.2051 BFGS: 271 13:26:36 -453.934455 0.8768 BFGS: 272 13:26:37 -453.949003 0.7159 BFGS: 273 13:26:37 -453.955210 0.4479 BFGS: 274 13:26:38 -453.957936 0.1734 BFGS: 275 13:26:38 -453.958847 0.0895 BFGS: 276 13:26:38 -453.959051 0.0398 BFGS: 277 13:26:39 -453.959076 0.0104 BFGS: 278 13:26:39 -453.959078 0.0015 BFGS: 279 13:26:39 -453.959078 0.0004 BFGS: 280 13:26:40 -453.959078 0.0001 BFGS: 281 13:26:40 -453.959078 0.0000 BFGS: 282 13:26:40 -453.959078 0.0000 BFGS: 283 13:26:41 -453.959078 0.0000 BFGS: 284 13:26:41 -453.959078 0.0000 BFGS: 285 13:26:42 -453.959078 0.0000 BFGS: 286 13:26:42 -453.959078 0.0000 BFGS: 287 13:26:42 -453.959078 0.0000 BFGS: 288 13:26:42 -453.959078 0.0000 Minimization converged after 288 steps. Maximum force component: 8.478732534921144e-09 eV/Angstrom Maximum stress component: 6.237241766484209e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] basis = [[6.18622043e-01 0.00000000e+00 6.65947351e-01] [3.81377957e-01 0.00000000e+00 3.34052649e-01] [1.18622043e-01 5.00000000e-01 6.65947351e-01] [8.81377957e-01 5.00000000e-01 3.34052649e-01] [2.10949594e-16 3.24024066e-47 4.40320236e-31] [5.00000000e-01 5.00000000e-01 1.32201737e-16] [5.76420967e-01 0.00000000e+00 9.56367053e-01] [4.23579033e-01 0.00000000e+00 4.36329468e-02] [7.64209673e-02 5.00000000e-01 9.56367053e-01] [9.23579033e-01 5.00000000e-01 4.36329468e-02] [4.88253205e-01 2.92143526e-32 3.22039151e-01] [5.11746795e-01 1.51481828e-32 6.77960849e-01] [9.88253205e-01 5.00000000e-01 3.22039151e-01] [1.17467953e-02 5.00000000e-01 6.77960849e-01] [8.42884147e-01 2.38042873e-32 6.72094295e-01] [1.57115853e-01 2.16402612e-33 3.27905705e-01] [3.42884147e-01 5.00000000e-01 6.72094295e-01] [6.57115853e-01 5.00000000e-01 3.27905705e-01]] cellpar = Cell([[9.057624411480862, 1.0198899674385235e-16, 2.1118875107733963], [-3.2470784150257567e-18, 2.847921186010499, -3.7724726507953805e-17], [0.26653640985329186, -4.496346066480107e-17, 3.4213243135098472]]) forces = [[ 5.63963073e-09 1.65897042e-25 -5.85621221e-09] [-5.63963073e-09 -1.65897042e-25 5.85621221e-09] [ 5.63963073e-09 1.65897042e-25 -5.85621221e-09] [-5.63963073e-09 -1.65897042e-25 5.85621221e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.49853605e-09 -1.86695475e-25 8.47873253e-09] [ 4.49853605e-09 1.86695563e-25 -8.47873253e-09] [-4.49853605e-09 -1.86695475e-25 8.47873253e-09] [ 4.49853605e-09 1.86695475e-25 -8.47873253e-09] [ 5.15087947e-09 7.66834571e-26 -1.07570671e-10] [-5.15087947e-09 -7.66834571e-26 1.07570671e-10] [ 5.15087947e-09 7.66834571e-26 -1.07570671e-10] [-5.15087947e-09 -7.66834571e-26 1.07570671e-10] [-4.86099474e-11 5.13718307e-27 -4.09446951e-10] [ 4.86099474e-11 -5.13718307e-27 4.09446951e-10] [-4.86099474e-11 5.13718307e-27 -4.09446951e-10] [ 4.86099474e-11 -5.13718307e-27 4.09446951e-10]] stress = [-5.94794137e-10 -3.50931081e-10 -6.23724177e-10 -3.14380580e-28 -1.25528656e-10 -6.72405167e-28] energy per atom = -25.219948765729637 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0