element(s): ['O', 'V'] AFLOW prototype label: A7B4_aP22_2_7i_4i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.7737', '0.85055435', '1.8046415', '88.2316', '83.7578', '75.5073', '0.14240192', '0.088363817', '0.019547843', '0.17929998', '0.56595359', '0.050770372', '0.49888113', '0.84709024', '0.094285772', '0.56576509', '0.29820489', '0.12925476', '0.83946268', '0.49647929', '0.20006023', '0.92929099', '0.95147431', '0.20190311', '0.24773947', '0.58022594', '0.26311909', '0.85829555', '0.18852909', '0.080559269', '0.36025969', '0.21267842', '0.052193232', '0.52687365', '0.60307603', '0.19742967', '0.040968412', '0.65373019', '0.1829996'] Parameter values for parameter set 1: ['6.9613', '0.80854151', '1.0196084', '70.7508', '63.8077', '75.9656', '0.94997253', '0.19815161', '0.56879168', '0.89619478', '0.46534917', '0.86019948', '0.83079275', '0.9768874', '0.98037997', '0.77475087', '0.16669653', '0.29754475', '0.67117184', '0.64362474', '0.40501917', '0.61248645', '0.90875919', '0.74678679', '0.53040287', '0.39825146', '0.83870165', '0.90142785', '0.81126449', '0.74393886', '0.89679803', '0.81582709', '0.24517026', '0.63330372', '0.26807225', '0.58977133', '0.62609605', '0.29322193', '0.080901828'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] representative atom coordinates = [[0.14240192 0.08836382 0.01954784] [0.17929998 0.56595359 0.05077037] [0.49888113 0.84709024 0.09428577] [0.56576509 0.29820489 0.12925476] [0.83946268 0.49647929 0.20006023] [0.92929099 0.95147431 0.20190311] [0.24773947 0.58022594 0.26311909] [0.85829555 0.18852909 0.08055927] [0.36025969 0.21267842 0.05219323] [0.52687365 0.60307603 0.19742967] [0.04096841 0.65373019 0.1829996 ]] spacegroup = 2 cell = [[6.7737, 0, 0], [1.4418286706015, 5.5780695625486, 0], [1.3291453074277, 0.046068098354896, 12.151537815933]] ========================================= Step Time Energy fmax BFGS: 0 17:04:28 64.224481 400.3085 BFGS: 1 17:04:29 -8.884583 197.7123 BFGS: 2 17:04:29 -51.404866 258.0167 BFGS: 3 17:04:29 -74.567026 213.5073 BFGS: 4 17:04:29 -101.011576 185.7272 BFGS: 5 17:04:29 -123.269167 167.9430 BFGS: 6 17:04:29 -141.466873 143.2449 BFGS: 7 17:04:29 -156.394877 119.9147 BFGS: 8 17:04:29 -170.211291 97.4904 BFGS: 9 17:04:29 -183.882463 77.0858 BFGS: 10 17:04:29 -195.621098 59.8539 BFGS: 11 17:04:29 -206.495755 47.3974 BFGS: 12 17:04:29 -215.374010 46.8985 BFGS: 13 17:04:30 -223.264704 37.0046 BFGS: 14 17:04:30 -230.418111 31.5862 BFGS: 15 17:04:30 -237.053633 25.2323 BFGS: 16 17:04:30 -242.316916 20.9059 BFGS: 17 17:04:30 -246.402707 17.2477 BFGS: 18 17:04:30 -249.513613 14.6417 BFGS: 19 17:04:30 -252.142882 12.6190 BFGS: 20 17:04:30 -254.434435 10.9329 BFGS: 21 17:04:30 -256.658186 9.6619 BFGS: 22 17:04:30 -258.814540 8.4036 BFGS: 23 17:04:31 -261.037776 7.9547 BFGS: 24 17:04:31 -263.278265 8.2436 BFGS: 25 17:04:31 -265.586763 8.5475 BFGS: 26 17:04:31 -267.933831 8.8644 BFGS: 27 17:04:31 -270.311522 9.1879 BFGS: 28 17:04:31 -272.697582 9.5148 BFGS: 29 17:04:31 -275.123071 9.8242 BFGS: 30 17:04:31 -277.474168 10.0513 BFGS: 31 17:04:31 -280.025252 10.3154 BFGS: 32 17:04:31 -282.328381 11.4462 BFGS: 33 17:04:31 -285.247324 11.1335 BFGS: 34 17:04:31 -288.111652 11.0383 BFGS: 35 17:04:31 -291.121451 12.2542 BFGS: 36 17:04:31 -294.337163 13.3697 BFGS: 37 17:04:31 -297.676070 13.9062 BFGS: 38 17:04:31 -300.878626 13.0602 BFGS: 39 17:04:31 -303.964457 11.7920 BFGS: 40 17:04:31 -307.227779 11.9114 BFGS: 41 17:04:32 -310.404399 13.2823 BFGS: 42 17:04:32 -313.564389 14.6942 BFGS: 43 17:04:32 -316.714057 16.1647 BFGS: 44 17:04:32 -319.775823 17.5300 BFGS: 45 17:04:32 -322.665107 18.9278 BFGS: 46 17:04:32 -325.408801 20.1167 BFGS: 47 17:04:32 -327.923280 21.2422 BFGS: 48 17:04:32 -330.333068 22.0147 BFGS: 49 17:04:32 -332.472769 22.9941 BFGS: 50 17:04:32 -334.640482 23.1649 BFGS: 51 17:04:32 -336.531029 23.7094 BFGS: 52 17:04:32 -338.386601 23.6996 BFGS: 53 17:04:32 -340.105999 23.7021 BFGS: 54 17:04:32 -341.777094 23.5948 BFGS: 55 17:04:32 -343.370049 23.3583 BFGS: 56 17:04:32 -344.937863 23.2339 BFGS: 57 17:04:32 -346.437146 22.8424 BFGS: 58 17:04:32 -347.925847 22.7047 BFGS: 59 17:04:32 -349.348438 22.2536 BFGS: 60 17:04:33 -350.757126 21.9982 BFGS: 61 17:04:33 -352.109546 21.5192 BFGS: 62 17:04:33 -353.431586 21.1397 BFGS: 63 17:04:33 -354.695326 20.5357 BFGS: 64 17:04:33 -355.909346 20.1058 BFGS: 65 17:04:33 -357.066944 19.3268 BFGS: 66 17:04:33 -358.170694 18.9142 BFGS: 67 17:04:33 -359.243261 18.1419 BFGS: 68 17:04:33 -360.282076 17.6188 BFGS: 69 17:04:33 -361.320504 16.9412 BFGS: 70 17:04:33 -362.358282 16.3479 BFGS: 71 17:04:33 -363.388403 15.8061 BFGS: 72 17:04:33 -364.400957 15.1676 BFGS: 73 17:04:34 -365.363423 14.6392 BFGS: 74 17:04:34 -366.279545 15.0657 BFGS: 75 17:04:34 -367.137878 15.2669 BFGS: 76 17:04:34 -367.968528 15.5185 BFGS: 77 17:04:34 -368.781703 15.4765 BFGS: 78 17:04:34 -369.594011 15.3417 BFGS: 79 17:04:34 -370.420660 15.0337 BFGS: 80 17:04:34 -371.251722 14.5786 BFGS: 81 17:04:34 -372.101668 14.0290 BFGS: 82 17:04:34 -372.951467 13.3777 BFGS: 83 17:04:35 -373.815928 12.6884 BFGS: 84 17:04:35 -374.679490 11.9705 BFGS: 85 17:04:35 -375.551478 11.2827 BFGS: 86 17:04:35 -376.427876 10.6057 BFGS: 87 17:04:35 -377.309496 10.0471 BFGS: 88 17:04:35 -378.201984 9.5061 BFGS: 89 17:04:35 -379.100636 9.1346 BFGS: 90 17:04:35 -380.013586 8.8189 BFGS: 91 17:04:35 -380.935186 8.6358 BFGS: 92 17:04:35 -381.864311 9.1374 BFGS: 93 17:04:35 -382.792179 10.4912 BFGS: 94 17:04:35 -383.706512 11.9232 BFGS: 95 17:04:35 -384.600908 13.3934 BFGS: 96 17:04:35 -385.470982 14.8472 BFGS: 97 17:04:35 -386.311979 16.2814 BFGS: 98 17:04:35 -387.122822 17.6247 BFGS: 99 17:04:35 -387.902310 18.8643 BFGS: 100 17:04:35 -388.655609 19.9062 BFGS: 101 17:04:35 -389.385465 20.7447 BFGS: 102 17:04:35 -390.107744 21.2494 BFGS: 103 17:04:35 -390.827680 21.4563 BFGS: 104 17:04:35 -391.568381 21.3177 BFGS: 105 17:04:35 -392.322622 20.8698 BFGS: 106 17:04:35 -393.115211 20.2635 BFGS: 107 17:04:36 -393.920922 19.3774 BFGS: 108 17:04:36 -394.749399 18.5547 BFGS: 109 17:04:36 -395.541185 17.4480 BFGS: 110 17:04:36 -396.254896 16.5823 BFGS: 111 17:04:36 -396.910821 15.4587 BFGS: 112 17:04:36 -397.518730 14.8632 BFGS: 113 17:04:36 -398.110266 14.1098 BFGS: 114 17:04:36 -398.671468 13.4057 BFGS: 115 17:04:36 -399.231780 12.3800 BFGS: 116 17:04:36 -399.763833 11.5589 BFGS: 117 17:04:36 -400.294985 10.5193 BFGS: 118 17:04:36 -400.798025 9.8739 BFGS: 119 17:04:36 -401.293883 9.1299 BFGS: 120 17:04:36 -401.759818 8.4281 BFGS: 121 17:04:36 -402.210211 7.6611 BFGS: 122 17:04:36 -402.629350 6.9349 BFGS: 123 17:04:36 -403.027243 6.1945 BFGS: 124 17:04:36 -403.397389 5.5124 BFGS: 125 17:04:36 -403.750609 4.8783 BFGS: 126 17:04:36 -404.084605 4.5992 BFGS: 127 17:04:36 -404.409236 4.3922 BFGS: 128 17:04:36 -404.724206 4.1633 BFGS: 129 17:04:36 -405.035485 4.2730 BFGS: 130 17:04:36 -405.341623 4.4491 BFGS: 131 17:04:37 -405.646649 4.6262 BFGS: 132 17:04:37 -405.935798 4.8327 BFGS: 133 17:04:37 -406.210038 5.0005 BFGS: 134 17:04:37 -406.472147 5.2137 BFGS: 135 17:04:37 -406.724776 5.5023 BFGS: 136 17:04:37 -406.971268 5.7741 BFGS: 137 17:04:37 -407.215090 5.9067 BFGS: 138 17:04:37 -407.459377 6.0993 BFGS: 139 17:04:37 -407.705927 6.2742 BFGS: 140 17:04:37 -407.956247 6.5583 BFGS: 141 17:04:37 -408.210452 6.6893 BFGS: 142 17:04:37 -408.469056 6.9256 BFGS: 143 17:04:37 -408.730289 6.9853 BFGS: 144 17:04:37 -408.995191 7.1276 BFGS: 145 17:04:37 -409.261304 7.0975 BFGS: 146 17:04:37 -409.529271 7.1244 BFGS: 147 17:04:37 -409.796951 6.9952 BFGS: 148 17:04:37 -410.064844 6.9051 BFGS: 149 17:04:38 -410.330122 6.6899 BFGS: 150 17:04:38 -410.594155 6.7214 BFGS: 151 17:04:38 -410.853847 6.8339 BFGS: 152 17:04:38 -411.111103 6.8158 BFGS: 153 17:04:38 -411.363097 6.9026 BFGS: 154 17:04:38 -411.612835 6.8278 BFGS: 155 17:04:38 -411.856502 6.8998 BFGS: 156 17:04:38 -412.100524 6.7801 BFGS: 157 17:04:38 -412.339988 6.8441 BFGS: 158 17:04:38 -412.583278 6.6925 BFGS: 159 17:04:38 -412.821975 6.7069 BFGS: 160 17:04:38 -413.067069 6.8409 BFGS: 161 17:04:39 -413.309745 7.0760 BFGS: 162 17:04:39 -413.559911 7.3222 BFGS: 163 17:04:39 -413.809746 7.5343 BFGS: 164 17:04:39 -414.067225 7.7327 BFGS: 165 17:04:39 -414.322932 7.8670 BFGS: 166 17:04:39 -414.583932 7.9411 BFGS: 167 17:04:39 -414.837938 7.9053 BFGS: 168 17:04:40 -415.092818 7.7810 BFGS: 169 17:04:40 -415.330817 7.5426 BFGS: 170 17:04:40 -415.563293 7.2367 BFGS: 171 17:04:40 -415.774391 6.9515 BFGS: 172 17:04:40 -415.977834 6.6785 BFGS: 173 17:04:40 -416.169992 6.6464 BFGS: 174 17:04:40 -416.352641 6.7345 BFGS: 175 17:04:40 -416.560282 6.9107 BFGS: 176 17:04:40 -416.738065 7.3022 BFGS: 177 17:04:41 -416.988064 7.2248 BFGS: 178 17:04:41 -417.218014 7.3138 BFGS: 179 17:04:41 -417.466996 6.5505 BFGS: 180 17:04:41 -417.678504 5.6861 BFGS: 181 17:04:41 -417.797144 4.9698 BFGS: 182 17:04:41 -417.910765 4.9159 BFGS: 183 17:04:41 -418.017080 4.6985 BFGS: 184 17:04:41 -418.115322 4.7467 BFGS: 185 17:04:41 -418.203614 4.7899 BFGS: 186 17:04:42 -418.288355 4.8518 BFGS: 187 17:04:42 -418.370659 4.9214 BFGS: 188 17:04:42 -418.451363 4.9951 BFGS: 189 17:04:42 -418.531221 5.0749 BFGS: 190 17:04:42 -418.610253 5.1627 BFGS: 191 17:04:42 -418.688876 5.2584 BFGS: 192 17:04:42 -418.767572 5.3632 BFGS: 193 17:04:42 -418.846374 5.4762 BFGS: 194 17:04:43 -418.925054 5.5977 BFGS: 195 17:04:43 -419.003904 5.7291 BFGS: 196 17:04:43 -419.082986 6.0132 BFGS: 197 17:04:43 -419.162432 6.3100 BFGS: 198 17:04:43 -419.241699 6.5959 BFGS: 199 17:04:43 -419.321413 6.8775 BFGS: 200 17:04:43 -419.400386 7.1454 BFGS: 201 17:04:43 -419.479536 7.4044 BFGS: 202 17:04:43 -419.559007 7.6516 BFGS: 203 17:04:43 -419.637908 7.8836 BFGS: 204 17:04:44 -419.716103 8.1058 BFGS: 205 17:04:44 -419.794359 8.3211 BFGS: 206 17:04:44 -419.872038 8.5286 BFGS: 207 17:04:44 -419.949559 8.7492 BFGS: 208 17:04:44 -420.026577 9.0094 BFGS: 209 17:04:44 -420.104230 9.2709 BFGS: 210 17:04:44 -420.181122 9.5230 BFGS: 211 17:04:44 -420.258448 9.7749 BFGS: 212 17:04:44 -420.335249 10.0221 BFGS: 213 17:04:44 -420.413375 10.2782 BFGS: 214 17:04:44 -420.490221 10.5204 BFGS: 215 17:04:44 -420.566849 10.7630 BFGS: 216 17:04:44 -420.642881 11.0019 BFGS: 217 17:04:44 -420.718976 11.2401 BFGS: 218 17:04:44 -420.794671 11.4764 BFGS: 219 17:04:44 -420.869106 11.7092 BFGS: 220 17:04:45 -420.944203 11.9419 BFGS: 221 17:04:45 -421.019045 12.1693 BFGS: 222 17:04:45 -421.093304 12.3947 BFGS: 223 17:04:45 -421.167445 12.6173 BFGS: 224 17:04:45 -421.240756 12.8347 BFGS: 225 17:04:45 -421.314230 13.0516 BFGS: 226 17:04:45 -421.388249 13.2633 BFGS: 227 17:04:45 -421.461565 13.4688 BFGS: 228 17:04:45 -421.535795 13.6665 BFGS: 229 17:04:45 -421.608955 13.8569 BFGS: 230 17:04:45 -421.683710 14.0421 BFGS: 231 17:04:45 -421.758506 14.2079 BFGS: 232 17:04:45 -421.833265 14.3697 BFGS: 233 17:04:45 -421.910315 14.5127 BFGS: 234 17:04:45 -421.987948 14.6444 BFGS: 235 17:04:45 -422.065455 14.7569 BFGS: 236 17:04:45 -422.144191 14.8579 BFGS: 237 17:04:45 -422.224820 14.9404 BFGS: 238 17:04:45 -422.307935 15.0125 BFGS: 239 17:04:45 -422.395184 15.0668 BFGS: 240 17:04:45 -422.485626 15.1160 BFGS: 241 17:04:45 -422.581713 15.1593 BFGS: 242 17:04:45 -422.685306 15.1982 BFGS: 243 17:04:45 -422.796833 15.2385 BFGS: 244 17:04:45 -422.915832 15.2783 BFGS: 245 17:04:45 -423.041880 15.3230 BFGS: 246 17:04:45 -423.176015 15.3657 BFGS: 247 17:04:45 -423.316370 15.4092 BFGS: 248 17:04:45 -423.461732 15.4499 BFGS: 249 17:04:45 -423.615400 15.4910 BFGS: 250 17:04:46 -423.774020 15.6081 BFGS: 251 17:04:46 -423.938328 15.7029 BFGS: 252 17:04:46 -424.105772 15.7767 BFGS: 253 17:04:46 -424.278605 15.8008 BFGS: 254 17:04:46 -424.452650 15.8045 BFGS: 255 17:04:46 -424.630802 15.7550 BFGS: 256 17:04:46 -424.810973 15.6915 BFGS: 257 17:04:46 -424.993917 15.5682 BFGS: 258 17:04:46 -425.177354 15.4941 BFGS: 259 17:04:46 -425.361301 15.4780 BFGS: 260 17:04:46 -425.545088 15.4266 BFGS: 261 17:04:46 -425.726761 15.4092 BFGS: 262 17:04:46 -425.907961 15.3572 BFGS: 263 17:04:46 -426.089208 15.3437 BFGS: 264 17:04:46 -426.271960 15.2884 BFGS: 265 17:04:46 -426.450987 15.2788 BFGS: 266 17:04:46 -426.628797 15.2331 BFGS: 267 17:04:46 -426.808512 15.2265 BFGS: 268 17:04:46 -426.988114 15.1898 BFGS: 269 17:04:46 -427.167680 15.1809 BFGS: 270 17:04:47 -427.350373 15.1537 BFGS: 271 17:04:47 -427.536006 15.1441 BFGS: 272 17:04:47 -427.720168 15.1266 BFGS: 273 17:04:47 -427.907826 15.1138 BFGS: 274 17:04:47 -428.095553 15.0971 BFGS: 275 17:04:47 -428.286957 15.0868 BFGS: 276 17:04:48 -428.482255 15.0662 BFGS: 277 17:04:48 -428.683180 15.0514 BFGS: 278 17:04:48 -428.888476 15.0290 BFGS: 279 17:04:48 -429.103497 15.0057 BFGS: 280 17:04:48 -429.323398 14.9772 BFGS: 281 17:04:48 -429.553513 14.9450 BFGS: 282 17:04:48 -429.792074 14.9465 BFGS: 283 17:04:48 -430.042389 15.2052 BFGS: 284 17:04:48 -430.302749 15.4553 BFGS: 285 17:04:48 -430.572093 15.7074 BFGS: 286 17:04:48 -430.848031 15.9510 BFGS: 287 17:04:49 -431.127472 16.1950 BFGS: 288 17:04:49 -431.416635 16.4156 BFGS: 289 17:04:49 -431.727381 16.5620 BFGS: 290 17:04:49 -432.140180 16.6587 BFGS: 291 17:04:49 -432.531909 16.5986 BFGS: 292 17:04:49 -433.030179 16.7299 BFGS: 293 17:04:49 -433.553856 16.7232 BFGS: 294 17:04:49 -434.104114 16.5916 BFGS: 295 17:04:49 -434.666300 16.3151 BFGS: 296 17:04:49 -435.222837 15.9106 BFGS: 297 17:04:49 -435.748283 15.4191 BFGS: 298 17:04:49 -436.234276 14.9106 BFGS: 299 17:04:49 -436.700372 14.3905 BFGS: 300 17:04:49 -437.146929 13.8842 BFGS: 301 17:04:49 -437.583833 13.3806 BFGS: 302 17:04:49 -438.007118 12.8849 BFGS: 303 17:04:50 -438.423374 12.3879 BFGS: 304 17:04:50 -438.827087 11.9106 BFGS: 305 17:04:50 -439.217671 11.4317 BFGS: 306 17:04:50 -439.594399 10.9655 BFGS: 307 17:04:50 -439.951836 10.5094 BFGS: 308 17:04:50 -440.291794 10.0629 BFGS: 309 17:04:50 -440.614186 9.6376 BFGS: 310 17:04:50 -440.927136 9.4205 BFGS: 311 17:04:50 -441.221509 9.3268 BFGS: 312 17:04:50 -441.513668 9.2577 BFGS: 313 17:04:50 -441.781035 9.1600 BFGS: 314 17:04:50 -442.385220 9.3630 BFGS: 315 17:04:50 -442.914027 9.4873 BFGS: 316 17:04:50 -443.394376 10.0132 BFGS: 317 17:04:50 -443.649925 10.3156 BFGS: 318 17:04:51 -443.884776 10.5397 BFGS: 319 17:04:51 -444.158785 10.7841 BFGS: 320 17:04:51 -444.390772 10.9816 BFGS: 321 17:04:51 -444.614136 11.1546 BFGS: 322 17:04:51 -444.831896 11.3147 BFGS: 323 17:04:51 -445.044332 11.4593 BFGS: 324 17:04:51 -445.252973 11.5947 BFGS: 325 17:04:51 -445.459328 11.7188 BFGS: 326 17:04:51 -445.658702 11.8380 BFGS: 327 17:04:51 -445.857615 11.9577 BFGS: 328 17:04:51 -446.054026 12.0692 BFGS: 329 17:04:51 -446.250256 12.1909 BFGS: 330 17:04:51 -446.456587 12.3055 BFGS: 331 17:04:51 -446.652721 12.4030 BFGS: 332 17:04:51 -446.862237 12.5133 BFGS: 333 17:04:51 -447.097758 12.6325 BFGS: 334 17:04:51 -447.363761 12.7660 BFGS: 335 17:04:52 -447.676102 12.9171 BFGS: 336 17:04:52 -448.068102 13.1086 BFGS: 337 17:04:52 -448.566584 13.3397 BFGS: 338 17:04:52 -449.203840 13.6504 BFGS: 339 17:04:52 -449.969111 14.0096 BFGS: 340 17:04:52 -450.823228 14.3917 BFGS: 341 17:04:52 -451.621882 14.7165 BFGS: 342 17:04:52 -452.406242 15.0035 BFGS: 343 17:04:52 -453.202085 15.2362 BFGS: 344 17:04:52 -454.016353 15.3952 BFGS: 345 17:04:52 -454.810943 15.4907 BFGS: 346 17:04:53 -455.583165 15.5116 BFGS: 347 17:04:53 -456.338831 15.4855 BFGS: 348 17:04:53 -457.081734 15.4082 BFGS: 349 17:04:53 -457.811023 15.2914 BFGS: 350 17:04:53 -458.524960 15.1229 BFGS: 351 17:04:53 -459.225029 14.9106 BFGS: 352 17:04:53 -459.912839 14.6515 BFGS: 353 17:04:53 -460.590169 14.3579 BFGS: 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8.3016 BFGS: 663 17:05:10 -590.822829 8.2174 BFGS: 664 17:05:10 -590.936499 8.1300 BFGS: 665 17:05:11 -591.047385 8.0390 BFGS: 666 17:05:11 -591.155624 7.9461 BFGS: 667 17:05:11 -591.261159 7.8472 BFGS: 668 17:05:11 -591.364363 7.7494 BFGS: 669 17:05:11 -591.465080 7.6450 BFGS: 670 17:05:11 -591.563568 7.5397 BFGS: 671 17:05:11 -591.659815 7.4312 BFGS: 672 17:05:11 -591.753980 7.3234 BFGS: 673 17:05:11 -591.846008 7.2075 BFGS: 674 17:05:11 -591.936102 7.0950 BFGS: 675 17:05:11 -592.024320 6.9732 BFGS: 676 17:05:11 -592.110620 6.8559 BFGS: 677 17:05:11 -592.195215 6.7300 BFGS: 678 17:05:11 -592.278030 6.6094 BFGS: 679 17:05:11 -592.359173 6.4809 BFGS: 680 17:05:11 -592.438575 6.3584 BFGS: 681 17:05:11 -592.516538 6.2259 BFGS: 682 17:05:11 -592.592659 6.1817 BFGS: 683 17:05:11 -592.667426 6.1465 BFGS: 684 17:05:12 -592.740414 6.1215 BFGS: 685 17:05:12 -592.812183 6.0873 BFGS: 686 17:05:12 -592.882158 6.0599 BFGS: 687 17:05:12 -592.950873 6.0223 BFGS: 688 17:05:12 -593.017895 5.9929 BFGS: 689 17:05:12 -593.083654 5.9542 BFGS: 690 17:05:12 -593.147672 5.9190 BFGS: 691 17:05:12 -593.210563 5.8773 BFGS: 692 17:05:12 -593.271784 5.8400 BFGS: 693 17:05:12 -593.331761 5.7956 BFGS: 694 17:05:12 -593.390166 5.7533 BFGS: 695 17:05:12 -593.447275 5.7058 BFGS: 696 17:05:12 -593.502819 5.6605 BFGS: 697 17:05:12 -593.557100 5.6074 BFGS: 698 17:05:12 -593.609881 5.5568 BFGS: 699 17:05:12 -593.661298 5.4990 BFGS: 700 17:05:12 -593.711197 5.4409 BFGS: 701 17:05:12 -593.759710 5.3784 BFGS: 702 17:05:12 -593.806747 5.3139 BFGS: 703 17:05:12 -593.852372 5.2455 BFGS: 704 17:05:12 -593.896534 5.1742 BFGS: 705 17:05:13 -593.939262 5.0989 BFGS: 706 17:05:13 -593.980526 5.0201 BFGS: 707 17:05:13 -594.020399 4.9371 BFGS: 708 17:05:13 -594.058766 4.8494 BFGS: 709 17:05:13 -594.095757 4.7589 BFGS: 710 17:05:13 -594.131248 4.6598 BFGS: 711 17:05:13 -594.165493 4.5566 BFGS: 712 17:05:13 -594.198391 4.4460 BFGS: 713 17:05:13 -594.230206 4.3294 BFGS: 714 17:05:13 -594.260857 4.2012 BFGS: 715 17:05:13 -594.290952 4.0614 BFGS: 716 17:05:13 -594.320639 3.9060 BFGS: 717 17:05:13 -594.351147 3.7246 BFGS: 718 17:05:13 -594.384079 3.5061 BFGS: 719 17:05:13 -594.425186 3.3036 BFGS: 720 17:05:13 -594.468126 3.2243 BFGS: 721 17:05:13 -594.514496 3.6179 BFGS: 722 17:05:13 -594.548059 3.7938 BFGS: 723 17:05:13 -594.577177 4.0092 BFGS: 724 17:05:13 -594.603938 4.1492 BFGS: 725 17:05:13 -594.628849 4.3318 BFGS: 726 17:05:14 -594.652302 4.4731 BFGS: 727 17:05:14 -594.674632 4.6477 BFGS: 728 17:05:14 -594.696736 4.7928 BFGS: 729 17:05:14 -594.720810 4.9833 BFGS: 730 17:05:14 -594.743661 4.9907 BFGS: 731 17:05:14 -594.779924 4.9033 BFGS: 732 17:05:14 -594.800437 4.7352 BFGS: 733 17:05:14 -594.817032 4.5973 BFGS: 734 17:05:14 -594.830885 4.4418 BFGS: 735 17:05:14 -594.842339 4.3056 BFGS: 736 17:05:14 -594.851880 4.1614 BFGS: 737 17:05:14 -594.859316 4.1402 BFGS: 738 17:05:14 -594.874475 4.1762 BFGS: 739 17:05:14 -594.883743 4.2606 BFGS: 740 17:05:14 -594.890584 4.3245 BFGS: 741 17:05:14 -594.896780 4.3486 BFGS: 742 17:05:14 -594.903184 4.3439 BFGS: 743 17:05:14 -594.911007 4.2542 BFGS: 744 17:05:14 -594.921311 4.1088 BFGS: 745 17:05:14 -594.934845 3.8450 BFGS: 746 17:05:14 -594.949639 3.5564 BFGS: 747 17:05:14 -594.963674 3.2671 BFGS: 748 17:05:14 -594.976788 3.0570 BFGS: 749 17:05:15 -594.988906 2.9160 BFGS: 750 17:05:15 -595.000205 2.9045 BFGS: 751 17:05:15 -595.010976 2.9744 BFGS: 752 17:05:15 -595.021318 3.1481 BFGS: 753 17:05:15 -595.029486 3.2524 BFGS: 754 17:05:15 -595.036314 3.2890 BFGS: 755 17:05:15 -595.042663 3.1319 BFGS: 756 17:05:15 -595.049008 2.9321 BFGS: 757 17:05:15 -595.054935 2.7801 BFGS: 758 17:05:15 -595.059925 2.6671 BFGS: 759 17:05:15 -595.064862 2.5406 BFGS: 760 17:05:15 -595.070303 2.4071 BFGS: 761 17:05:16 -595.075827 2.3908 BFGS: 762 17:05:16 -595.080226 2.4626 BFGS: 763 17:05:16 -595.083383 2.4375 BFGS: 764 17:05:16 -595.086312 2.4801 BFGS: 765 17:05:16 -595.089481 2.5753 BFGS: 766 17:05:16 -595.092380 2.6430 BFGS: 767 17:05:16 -595.094408 2.6518 BFGS: 768 17:05:16 -595.095764 2.6342 BFGS: 769 17:05:17 -595.097006 2.6106 BFGS: 770 17:05:17 -595.098192 2.6017 BFGS: 771 17:05:17 -595.099362 2.6050 BFGS: 772 17:05:17 -595.100481 2.6110 BFGS: 773 17:05:17 -595.101836 2.6033 BFGS: 774 17:05:17 -595.103457 2.5658 BFGS: 775 17:05:17 -595.105552 2.4832 BFGS: 776 17:05:17 -595.108101 2.3610 BFGS: 777 17:05:17 -595.111035 2.3265 BFGS: 778 17:05:17 -595.114079 2.3112 BFGS: 779 17:05:18 -595.116250 2.3151 BFGS: 780 17:05:18 -595.117575 2.3307 BFGS: 781 17:05:18 -595.118727 2.3578 BFGS: 782 17:05:18 -595.120143 2.3930 BFGS: 783 17:05:18 -595.122118 2.4272 BFGS: 784 17:05:18 -595.124531 2.4412 BFGS: 785 17:05:18 -595.127226 2.4091 BFGS: 786 17:05:18 -595.130272 2.3409 BFGS: 787 17:05:18 -595.133933 2.2401 BFGS: 788 17:05:19 -595.138140 2.1388 BFGS: 789 17:05:19 -595.142122 2.0450 BFGS: 790 17:05:19 -595.145587 2.0055 BFGS: 791 17:05:19 -595.148573 1.9661 BFGS: 792 17:05:19 -595.151384 1.9691 BFGS: 793 17:05:19 -595.154474 1.9577 BFGS: 794 17:05:19 -595.158474 1.9620 BFGS: 795 17:05:19 -595.164301 1.9698 BFGS: 796 17:05:19 -595.171198 1.9886 BFGS: 797 17:05:20 -595.177781 1.9902 BFGS: 798 17:05:20 -595.184477 1.9722 BFGS: 799 17:05:20 -595.190664 1.9372 BFGS: 800 17:05:20 -595.196628 1.8885 BFGS: 801 17:05:20 -595.202206 1.8402 BFGS: 802 17:05:20 -595.207549 1.8493 BFGS: 803 17:05:20 -595.212722 1.8526 BFGS: 804 17:05:20 -595.217692 1.8545 BFGS: 805 17:05:20 -595.222569 1.8538 BFGS: 806 17:05:20 -595.227295 1.8496 BFGS: 807 17:05:21 -595.231967 1.8429 BFGS: 808 17:05:21 -595.236555 1.8337 BFGS: 809 17:05:21 -595.241120 1.8218 BFGS: 810 17:05:21 -595.245619 1.8090 BFGS: 811 17:05:21 -595.250110 1.7922 BFGS: 812 17:05:21 -595.254570 1.7739 BFGS: 813 17:05:21 -595.259035 1.7532 BFGS: 814 17:05:21 -595.263463 1.7306 BFGS: 815 17:05:21 -595.267960 1.7064 BFGS: 816 17:05:22 -595.272295 1.6804 BFGS: 817 17:05:22 -595.276798 1.6516 BFGS: 818 17:05:22 -595.280988 1.6228 BFGS: 819 17:05:22 -595.285592 1.5895 BFGS: 820 17:05:22 -595.289557 1.5589 BFGS: 821 17:05:22 -595.294126 1.5223 BFGS: 822 17:05:22 -595.298076 1.4885 BFGS: 823 17:05:23 -595.302362 1.4506 BFGS: 824 17:05:23 -595.306325 1.4134 BFGS: 825 17:05:23 -595.310424 1.3739 BFGS: 826 17:05:23 -595.314275 1.3340 BFGS: 827 17:05:23 -595.318178 1.2928 BFGS: 828 17:05:23 -595.321889 1.2513 BFGS: 829 17:05:23 -595.325590 1.2084 BFGS: 830 17:05:24 -595.329107 1.1656 BFGS: 831 17:05:24 -595.332575 1.1221 BFGS: 832 17:05:24 -595.335854 1.0788 BFGS: 833 17:05:24 -595.339062 1.0348 BFGS: 834 17:05:24 -595.342040 0.9917 BFGS: 835 17:05:24 -595.344962 0.9481 BFGS: 836 17:05:24 -595.347578 0.9066 BFGS: 837 17:05:25 -595.350200 0.8647 BFGS: 838 17:05:25 -595.352384 0.8265 BFGS: 839 17:05:25 -595.354686 0.8180 BFGS: 840 17:05:25 -595.356433 0.8276 BFGS: 841 17:05:25 -595.358266 0.8507 BFGS: 842 17:05:25 -595.359656 0.8620 BFGS: 843 17:05:25 -595.360979 0.8830 BFGS: 844 17:05:26 -595.361974 0.8938 BFGS: 845 17:05:26 -595.362815 0.9098 BFGS: 846 17:05:26 -595.363410 0.9190 BFGS: 847 17:05:26 -595.363848 0.9295 BFGS: 848 17:05:26 -595.364124 0.9293 BFGS: 849 17:05:26 -595.364347 0.9269 BFGS: 850 17:05:26 -595.364615 0.9002 BFGS: 851 17:05:27 -595.365035 0.9073 BFGS: 852 17:05:27 -595.365381 0.8883 BFGS: 853 17:05:27 -595.365698 0.8641 BFGS: 854 17:05:27 -595.366044 0.8269 BFGS: 855 17:05:27 -595.366441 0.7927 BFGS: 856 17:05:27 -595.366737 0.7751 BFGS: 857 17:05:28 -595.366988 0.7669 BFGS: 858 17:05:28 -595.367200 0.7764 BFGS: 859 17:05:28 -595.367369 0.7875 BFGS: 860 17:05:28 -595.367501 0.7962 BFGS: 861 17:05:28 -595.367594 0.8046 BFGS: 862 17:05:28 -595.367663 0.8092 BFGS: 863 17:05:28 -595.367703 0.8091 BFGS: 864 17:05:29 -595.367748 0.8100 BFGS: 865 17:05:29 -595.367813 0.7938 BFGS: 866 17:05:29 -595.368012 0.7686 BFGS: 867 17:05:29 -595.368375 0.7354 BFGS: 868 17:05:29 -595.368935 0.7052 BFGS: 869 17:05:29 -595.369658 0.6719 BFGS: 870 17:05:29 -595.370551 0.6370 BFGS: 871 17:05:30 -595.371569 0.6022 BFGS: 872 17:05:30 -595.372750 0.5669 BFGS: 873 17:05:30 -595.373988 0.5381 BFGS: 874 17:05:30 -595.375320 0.5197 BFGS: 875 17:05:30 -595.376499 0.5015 BFGS: 876 17:05:30 -595.377954 0.4791 BFGS: 877 17:05:30 -595.379153 0.4582 BFGS: 878 17:05:31 -595.380476 0.4340 BFGS: 879 17:05:31 -595.381742 0.4087 BFGS: 880 17:05:31 -595.383022 0.3810 BFGS: 881 17:05:31 -595.384249 0.3518 BFGS: 882 17:05:31 -595.385452 0.3204 BFGS: 883 17:05:32 -595.386568 0.2878 BFGS: 884 17:05:32 -595.387634 0.2526 BFGS: 885 17:05:32 -595.388560 0.2233 BFGS: 886 17:05:32 -595.389420 0.1883 BFGS: 887 17:05:32 -595.390080 0.1636 BFGS: 888 17:05:32 -595.390583 0.1507 BFGS: 889 17:05:32 -595.390970 0.1238 BFGS: 890 17:05:32 -595.391234 0.1083 BFGS: 891 17:05:33 -595.391402 0.0850 BFGS: 892 17:05:33 -595.391497 0.0636 BFGS: 893 17:05:33 -595.391542 0.0372 BFGS: 894 17:05:33 -595.391561 0.0210 BFGS: 895 17:05:33 -595.391570 0.0100 BFGS: 896 17:05:33 -595.391573 0.0066 BFGS: 897 17:05:33 -595.391574 0.0034 BFGS: 898 17:05:33 -595.391575 0.0009 BFGS: 899 17:05:33 -595.391575 0.0007 BFGS: 900 17:05:33 -595.391575 0.0002 BFGS: 901 17:05:33 -595.391575 0.0001 BFGS: 902 17:05:33 -595.391575 0.0000 BFGS: 903 17:05:33 -595.391575 0.0000 BFGS: 904 17:05:33 -595.391575 0.0000 BFGS: 905 17:05:33 -595.391575 0.0000 BFGS: 906 17:05:33 -595.391575 0.0000 BFGS: 907 17:05:33 -595.391575 0.0000 BFGS: 908 17:05:33 -595.391575 0.0000 BFGS: 909 17:05:33 -595.391575 0.0000 BFGS: 910 17:05:34 -595.391575 0.0000 BFGS: 911 17:05:34 -595.391575 0.0000 Minimization converged after 911 steps. Maximum force component: 1.0994282114535576e-08 eV/Angstrom Maximum stress component: 2.391907305241523e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[9.03636637e-01 1.85425730e-01 9.88268737e-01] [9.63633634e-02 8.14574270e-01 1.17312627e-02] [2.10094533e-01 6.45010425e-01 1.74524553e-01] [7.89905467e-01 3.54989575e-01 8.25475447e-01] [9.99379909e-01 9.85667635e-01 1.50908898e-01] [6.20091407e-04 1.43323651e-02 8.49091102e-01] [5.29822221e-01 3.46191545e-02 4.14816934e-01] [4.70177779e-01 9.65380845e-01 5.85183066e-01] [6.81051865e-01 7.26768082e-01 5.26690544e-01] [3.18948135e-01 2.73231918e-01 4.73309456e-01] [5.19908539e-01 9.33583166e-01 2.63042836e-01] [4.80091461e-01 6.64168336e-02 7.36957164e-01] [3.32240573e-01 2.86243582e-01 3.00352415e-01] [6.67759427e-01 7.13756418e-01 6.99647585e-01] [6.08458612e-01 3.78775811e-01 1.82300208e-01] [3.91541388e-01 6.21224189e-01 8.17699792e-01] [2.41019722e-01 1.77464245e-01 5.23130252e-02] [7.58980278e-01 8.22535755e-01 9.47686975e-01] [2.65049396e-01 8.20957747e-01 4.24311114e-01] [7.34950604e-01 1.79042253e-01 5.75688886e-01] [9.23467157e-01 6.01329394e-01 3.17881556e-01] [7.65328425e-02 3.98670606e-01 6.82118444e-01]] cellpar = Cell([[5.949007409952738, 0.3032263640405415, -1.7000786952522573], [1.6449155353857376, 3.527903936746007, -1.3120032183152737], [1.9025102609749116, 2.8659938017736857, 6.691824398504939]]) forces = [[ 3.25554385e-09 6.70833575e-09 -2.87203813e-09] [-3.25554385e-09 -6.70833575e-09 2.87203813e-09] [-6.32563025e-09 7.28155296e-09 -1.04255200e-09] [ 6.32563025e-09 -7.28155296e-09 1.04255200e-09] [ 8.01186830e-09 -4.05939848e-09 5.32673971e-09] [-8.01186830e-09 4.05939848e-09 -5.32673971e-09] [ 2.06759873e-09 5.80137406e-10 3.49076268e-09] [-2.06759873e-09 -5.80137406e-10 -3.49076268e-09] [-1.33431618e-09 -1.52475155e-09 8.98618252e-09] [ 1.33431618e-09 1.52475155e-09 -8.98618252e-09] [ 4.30201195e-09 5.21909491e-09 -2.58100172e-09] [-4.30201195e-09 -5.21909491e-09 2.58100172e-09] [ 5.83144246e-09 1.49798207e-09 4.11842173e-09] [-5.83144246e-09 -1.49798207e-09 -4.11842173e-09] [-1.48548248e-10 1.67414601e-09 2.25224045e-09] [ 1.48548248e-10 -1.67414601e-09 -2.25224045e-09] [-2.16046507e-09 7.21670597e-09 -1.09942821e-08] [ 2.16046507e-09 -7.21670597e-09 1.09942821e-08] [-2.78132321e-09 -2.13930021e-09 6.98343678e-09] [ 2.78132321e-09 2.13930021e-09 -6.98343678e-09] [-6.91700422e-09 5.78759987e-09 -6.52473852e-09] [ 6.91700422e-09 -5.78759987e-09 6.52473852e-09]] stress = [ 1.84343745e-10 1.10589389e-10 5.96427111e-13 -6.99155230e-12 -2.39190731e-10 4.66329884e-11] energy per atom = -27.06325339117956 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] representative atom coordinates = [[0.94997253 0.19815161 0.56879168] [0.89619478 0.46534917 0.86019948] [0.83079275 0.9768874 0.98037997] [0.77475087 0.16669653 0.29754475] [0.67117184 0.64362474 0.40501917] [0.61248645 0.90875919 0.74678679] [0.53040287 0.39825146 0.83870165] [0.90142785 0.81126449 0.74393886] [0.89679803 0.81582709 0.24517026] [0.63330372 0.26807225 0.58977133] [0.62609605 0.29322193 0.08090183]] spacegroup = 2 cell = [[6.9613, 0, 0], [1.3649360771925, 5.4604909811462, 0], [3.1328643405651, 1.6288726314455, 6.1571665410433]] ========================================= Step Time Energy fmax BFGS: 0 17:05:36 -191.149118 219.1464 BFGS: 1 17:05:36 -226.732430 76.3708 BFGS: 2 17:05:36 -239.959709 92.3874 BFGS: 3 17:05:37 -247.237927 74.4790 BFGS: 4 17:05:37 -253.700915 68.9875 BFGS: 5 17:05:37 -259.793189 64.2742 BFGS: 6 17:05:37 -266.534995 59.2320 BFGS: 7 17:05:38 -274.098896 51.8460 BFGS: 8 17:05:38 -282.204612 44.2580 BFGS: 9 17:05:38 -289.865358 37.5575 BFGS: 10 17:05:38 -296.671707 31.1922 BFGS: 11 17:05:39 -303.054604 25.8622 BFGS: 12 17:05:39 -308.631311 21.7318 BFGS: 13 17:05:39 -313.659014 18.0104 BFGS: 14 17:05:39 -318.262803 15.4986 BFGS: 15 17:05:39 -322.193630 13.3993 BFGS: 16 17:05:40 -325.834322 12.5131 BFGS: 17 17:05:40 -329.265215 12.9030 BFGS: 18 17:05:40 -332.387958 12.8737 BFGS: 19 17:05:40 -335.374057 13.6050 BFGS: 20 17:05:40 -338.236299 14.4256 BFGS: 21 17:05:40 -341.255126 15.3365 BFGS: 22 17:05:41 -343.788360 16.0271 BFGS: 23 17:05:41 -346.243523 14.1103 BFGS: 24 17:05:41 -349.198682 11.6002 BFGS: 25 17:05:41 -351.905608 12.6727 BFGS: 26 17:05:41 -354.675911 13.6323 BFGS: 27 17:05:41 -357.304915 14.7262 BFGS: 28 17:05:41 -360.212627 15.2807 BFGS: 29 17:05:42 -363.441779 15.7797 BFGS: 30 17:05:42 -367.081085 16.2349 BFGS: 31 17:05:42 -370.701265 16.6293 BFGS: 32 17:05:42 -374.183264 16.9713 BFGS: 33 17:05:42 -376.942675 17.3111 BFGS: 34 17:05:42 -379.451488 17.6701 BFGS: 35 17:05:43 -381.985344 18.0867 BFGS: 36 17:05:43 -384.538940 18.4977 BFGS: 37 17:05:43 -386.974977 18.7461 BFGS: 38 17:05:43 -389.583602 19.1187 BFGS: 39 17:05:43 -392.266008 19.4514 BFGS: 40 17:05:43 -394.905915 19.6899 BFGS: 41 17:05:44 -397.388296 19.8107 BFGS: 42 17:05:44 -399.691750 19.8621 BFGS: 43 17:05:44 -401.892597 19.9020 BFGS: 44 17:05:44 -404.034596 19.9108 BFGS: 45 17:05:44 -406.154665 19.8984 BFGS: 46 17:05:44 -408.239496 19.8234 BFGS: 47 17:05:45 -410.297285 19.7294 BFGS: 48 17:05:45 -412.272482 19.5663 BFGS: 49 17:05:45 -414.199826 19.4496 BFGS: 50 17:05:45 -416.035324 19.2656 BFGS: 51 17:05:45 -417.855542 19.1615 BFGS: 52 17:05:46 -419.634352 18.9957 BFGS: 53 17:05:46 -421.415804 19.2447 BFGS: 54 17:05:46 -423.202657 19.6384 BFGS: 55 17:05:46 -425.005791 20.0089 BFGS: 56 17:05:46 -426.839743 20.2913 BFGS: 57 17:05:46 -428.690339 20.6013 BFGS: 58 17:05:46 -430.561924 20.8023 BFGS: 59 17:05:46 -432.438908 20.9959 BFGS: 60 17:05:46 -434.326904 21.1026 BFGS: 61 17:05:46 -436.214626 21.1881 BFGS: 62 17:05:46 -438.106367 21.1935 BFGS: 63 17:05:46 -439.991610 21.2091 BFGS: 64 17:05:46 -441.877923 21.1509 BFGS: 65 17:05:46 -443.748852 21.2501 BFGS: 66 17:05:46 -445.610461 21.3882 BFGS: 67 17:05:46 -447.424080 21.3869 BFGS: 68 17:05:46 -449.189338 21.3651 BFGS: 69 17:05:46 -450.852164 21.1319 BFGS: 70 17:05:46 -452.467241 20.9277 BFGS: 71 17:05:46 -453.996036 20.5296 BFGS: 72 17:05:47 -455.525258 20.1952 BFGS: 73 17:05:47 -456.998233 19.7711 BFGS: 74 17:05:47 -458.477732 19.3368 BFGS: 75 17:05:47 -459.930366 18.8927 BFGS: 76 17:05:47 -461.378963 18.4088 BFGS: 77 17:05:48 -462.819521 17.9222 BFGS: 78 17:05:48 -464.249617 17.4961 BFGS: 79 17:05:48 -465.675939 17.1795 BFGS: 80 17:05:48 -467.090227 16.9234 BFGS: 81 17:05:49 -468.499487 16.5935 BFGS: 82 17:05:49 -469.891900 16.4132 BFGS: 83 17:05:49 -471.275974 16.1081 BFGS: 84 17:05:49 -472.644931 15.9697 BFGS: 85 17:05:49 -474.002049 15.7464 BFGS: 86 17:05:49 -475.345237 15.6478 BFGS: 87 17:05:50 -476.674767 15.5120 BFGS: 88 17:05:50 -477.992947 15.4663 BFGS: 89 17:05:50 -479.296229 15.4281 BFGS: 90 17:05:50 -480.592749 15.4569 BFGS: 91 17:05:50 -481.874756 15.5441 BFGS: 92 17:05:51 -483.155231 16.7153 BFGS: 93 17:05:51 -484.431923 17.2694 BFGS: 94 17:05:51 -485.713687 18.3267 BFGS: 95 17:05:51 -487.015999 19.2293 BFGS: 96 17:05:51 -488.334901 20.2938 BFGS: 97 17:05:52 -489.697588 21.2731 BFGS: 98 17:05:52 -491.069020 22.1557 BFGS: 99 17:05:52 -492.506934 22.8666 BFGS: 100 17:05:52 -493.885812 23.2644 BFGS: 101 17:05:52 -495.283979 23.6364 BFGS: 102 17:05:53 -496.553594 23.4670 BFGS: 103 17:05:53 -497.760501 23.8095 BFGS: 104 17:05:53 -498.909800 25.1831 BFGS: 105 17:05:53 -500.019090 25.6662 BFGS: 106 17:05:54 -501.160742 26.1844 BFGS: 107 17:05:54 -502.327083 26.7399 BFGS: 108 17:05:54 -503.531928 26.6550 BFGS: 109 17:05:54 -504.793004 26.8792 BFGS: 110 17:05:54 -506.041052 26.3627 BFGS: 111 17:05:55 -507.351073 26.3195 BFGS: 112 17:05:55 -508.611754 25.4620 BFGS: 113 17:05:55 -509.910700 25.0546 BFGS: 114 17:05:55 -511.200591 24.1067 BFGS: 115 17:05:55 -512.505564 23.2893 BFGS: 116 17:05:56 -513.845367 22.1663 BFGS: 117 17:05:56 -515.212647 21.0909 BFGS: 118 17:05:56 -516.632858 19.7128 BFGS: 119 17:05:56 -518.095475 18.4041 BFGS: 120 17:05:57 -519.633921 16.7334 BFGS: 121 17:05:57 -521.253392 15.0415 BFGS: 122 17:05:57 -523.001577 12.9773 BFGS: 123 17:05:57 -524.899329 10.4946 BFGS: 124 17:05:57 -526.664175 8.9091 BFGS: 125 17:05:58 -528.191877 8.7651 BFGS: 126 17:05:58 -529.443527 9.1447 BFGS: 127 17:05:58 -530.410329 10.8569 BFGS: 128 17:05:58 -531.277548 11.1100 BFGS: 129 17:05:58 -532.097042 11.3344 BFGS: 130 17:05:59 -532.730629 10.8514 BFGS: 131 17:05:59 -533.261721 10.5466 BFGS: 132 17:05:59 -533.717327 9.9470 BFGS: 133 17:05:59 -534.126133 9.4939 BFGS: 134 17:06:00 -534.499172 8.9011 BFGS: 135 17:06:00 -534.846251 8.4268 BFGS: 136 17:06:00 -535.175248 7.8694 BFGS: 137 17:06:00 -535.493180 7.4380 BFGS: 138 17:06:01 -535.808987 6.9469 BFGS: 139 17:06:01 -536.127948 6.5749 BFGS: 140 17:06:01 -536.456912 6.1667 BFGS: 141 17:06:01 -536.797776 5.8427 BFGS: 142 17:06:02 -537.152598 5.9136 BFGS: 143 17:06:02 -537.521213 6.7691 BFGS: 144 17:06:02 -537.904061 7.6487 BFGS: 145 17:06:02 -538.302074 8.5451 BFGS: 146 17:06:02 -538.719141 9.4878 BFGS: 147 17:06:03 -539.159820 10.4803 BFGS: 148 17:06:03 -539.633711 11.6014 BFGS: 149 17:06:03 -540.186395 12.3445 BFGS: 150 17:06:04 -540.689636 13.0168 BFGS: 151 17:06:04 -541.231866 13.6357 BFGS: 152 17:06:04 -541.774039 13.9099 BFGS: 153 17:06:04 -542.324069 14.2765 BFGS: 154 17:06:04 -542.875052 14.3820 BFGS: 155 17:06:05 -543.428560 14.5157 BFGS: 156 17:06:05 -543.982492 14.4331 BFGS: 157 17:06:05 -544.540057 14.3322 BFGS: 158 17:06:05 -545.102649 14.1758 BFGS: 159 17:06:05 -545.677126 14.4034 BFGS: 160 17:06:06 -546.265874 14.5420 BFGS: 161 17:06:06 -546.879532 14.6251 BFGS: 162 17:06:06 -547.516520 14.5851 BFGS: 163 17:06:06 -548.204342 14.5055 BFGS: 164 17:06:07 -548.916305 14.2651 BFGS: 165 17:06:07 -549.730249 14.1259 BFGS: 166 17:06:07 -550.546096 14.1883 BFGS: 167 17:06:07 -551.425143 14.6146 BFGS: 168 17:06:07 -552.288058 15.2714 BFGS: 169 17:06:08 -553.065415 15.5123 BFGS: 170 17:06:08 -553.834061 15.6574 BFGS: 171 17:06:08 -554.559394 15.5812 BFGS: 172 17:06:08 -555.270178 15.3965 BFGS: 173 17:06:09 -555.957247 15.1383 BFGS: 174 17:06:09 -556.626749 14.7454 BFGS: 175 17:06:09 -557.280469 14.3537 BFGS: 176 17:06:09 -557.915784 13.8167 BFGS: 177 17:06:09 -558.537455 13.3156 BFGS: 178 17:06:09 -559.140016 12.6833 BFGS: 179 17:06:09 -559.725329 12.0798 BFGS: 180 17:06:09 -560.288268 11.3630 BFGS: 181 17:06:09 -560.827848 10.6600 BFGS: 182 17:06:10 -561.340443 9.8555 BFGS: 183 17:06:10 -561.822428 9.0552 BFGS: 184 17:06:10 -562.273422 8.1573 BFGS: 185 17:06:10 -562.688954 7.6156 BFGS: 186 17:06:10 -563.079653 7.5092 BFGS: 187 17:06:10 -563.428735 7.5000 BFGS: 188 17:06:10 -563.711299 7.3183 BFGS: 189 17:06:10 -564.004988 7.3345 BFGS: 190 17:06:10 -564.272833 7.1475 BFGS: 191 17:06:11 -564.560621 7.0391 BFGS: 192 17:06:11 -564.849439 6.8649 BFGS: 193 17:06:11 -565.145924 6.7057 BFGS: 194 17:06:11 -565.442921 6.5262 BFGS: 195 17:06:11 -565.738808 6.3538 BFGS: 196 17:06:11 -566.030683 6.1816 BFGS: 197 17:06:11 -566.315787 6.0247 BFGS: 198 17:06:12 -566.592302 5.8848 BFGS: 199 17:06:12 -566.858764 5.7766 BFGS: 200 17:06:12 -567.114704 5.7010 BFGS: 201 17:06:12 -567.352450 5.6730 BFGS: 202 17:06:12 -567.561395 5.6846 BFGS: 203 17:06:12 -567.749395 5.7214 BFGS: 204 17:06:13 -567.922464 5.7533 BFGS: 205 17:06:13 -568.086635 5.7374 BFGS: 206 17:06:13 -568.244889 5.6479 BFGS: 207 17:06:14 -568.398998 5.4395 BFGS: 208 17:06:14 -568.546629 5.1298 BFGS: 209 17:06:14 -568.685801 4.6555 BFGS: 210 17:06:14 -568.810814 4.1665 BFGS: 211 17:06:15 -568.926899 4.3914 BFGS: 212 17:06:15 -569.055973 4.2383 BFGS: 213 17:06:15 -569.207542 3.9252 BFGS: 214 17:06:15 -569.334342 3.5640 BFGS: 215 17:06:15 -569.467520 3.3781 BFGS: 216 17:06:16 -569.588817 3.4946 BFGS: 217 17:06:16 -569.692337 3.3344 BFGS: 218 17:06:16 -569.782194 3.0300 BFGS: 219 17:06:16 -569.884869 2.8947 BFGS: 220 17:06:16 -569.996618 3.2684 BFGS: 221 17:06:16 -570.094943 2.8877 BFGS: 222 17:06:16 -570.160885 2.7691 BFGS: 223 17:06:17 -570.213349 2.3320 BFGS: 224 17:06:17 -570.264380 2.2189 BFGS: 225 17:06:17 -570.336070 1.8864 BFGS: 226 17:06:17 -570.441546 1.8963 BFGS: 227 17:06:18 -570.525822 1.5274 BFGS: 228 17:06:18 -570.580980 1.1759 BFGS: 229 17:06:18 -570.608389 0.8912 BFGS: 230 17:06:18 -570.620999 0.8963 BFGS: 231 17:06:19 -570.632351 0.8029 BFGS: 232 17:06:19 -570.639186 0.7591 BFGS: 233 17:06:19 -570.643106 0.7102 BFGS: 234 17:06:20 -570.645616 0.7133 BFGS: 235 17:06:20 -570.647742 0.7203 BFGS: 236 17:06:20 -570.649931 0.7416 BFGS: 237 17:06:20 -570.652059 0.7471 BFGS: 238 17:06:21 -570.654235 0.7222 BFGS: 239 17:06:21 -570.656077 0.6449 BFGS: 240 17:06:21 -570.657568 0.5359 BFGS: 241 17:06:21 -570.658728 0.4316 BFGS: 242 17:06:21 -570.659937 0.3382 BFGS: 243 17:06:22 -570.661247 0.2594 BFGS: 244 17:06:22 -570.662522 0.2044 BFGS: 245 17:06:22 -570.663448 0.1785 BFGS: 246 17:06:22 -570.664094 0.2098 BFGS: 247 17:06:22 -570.664579 0.1707 BFGS: 248 17:06:23 -570.664909 0.0879 BFGS: 249 17:06:23 -570.665074 0.0750 BFGS: 250 17:06:23 -570.665136 0.0523 BFGS: 251 17:06:23 -570.665173 0.0421 BFGS: 252 17:06:24 -570.665205 0.0357 BFGS: 253 17:06:24 -570.665238 0.0325 BFGS: 254 17:06:24 -570.665256 0.0243 BFGS: 255 17:06:25 -570.665271 0.0197 BFGS: 256 17:06:25 -570.665279 0.0172 BFGS: 257 17:06:25 -570.665284 0.0110 BFGS: 258 17:06:25 -570.665286 0.0064 BFGS: 259 17:06:26 -570.665287 0.0050 BFGS: 260 17:06:26 -570.665287 0.0031 BFGS: 261 17:06:26 -570.665288 0.0021 BFGS: 262 17:06:26 -570.665288 0.0015 BFGS: 263 17:06:27 -570.665288 0.0013 BFGS: 264 17:06:27 -570.665288 0.0010 BFGS: 265 17:06:27 -570.665288 0.0009 BFGS: 266 17:06:27 -570.665288 0.0005 BFGS: 267 17:06:27 -570.665288 0.0002 BFGS: 268 17:06:28 -570.665288 0.0001 BFGS: 269 17:06:28 -570.665288 0.0001 BFGS: 270 17:06:28 -570.665288 0.0001 BFGS: 271 17:06:28 -570.665288 0.0000 BFGS: 272 17:06:28 -570.665288 0.0000 BFGS: 273 17:06:29 -570.665288 0.0000 BFGS: 274 17:06:29 -570.665288 0.0000 BFGS: 275 17:06:29 -570.665288 0.0000 BFGS: 276 17:06:30 -570.665288 0.0000 BFGS: 277 17:06:30 -570.665288 0.0000 BFGS: 278 17:06:30 -570.665288 0.0000 BFGS: 279 17:06:30 -570.665288 0.0000 BFGS: 280 17:06:31 -570.665288 0.0000 BFGS: 281 17:06:31 -570.665288 0.0000 BFGS: 282 17:06:31 -570.665288 0.0000 BFGS: 283 17:06:31 -570.665288 0.0000 BFGS: 284 17:06:32 -570.665288 0.0000 BFGS: 285 17:06:32 -570.665288 0.0000 BFGS: 286 17:06:32 -570.665288 0.0000 BFGS: 287 17:06:32 -570.665288 0.0000 BFGS: 288 17:06:33 -570.665288 0.0000 BFGS: 289 17:06:33 -570.665288 0.0000 BFGS: 290 17:06:33 -570.665288 0.0000 BFGS: 291 17:06:33 -570.665288 0.0000 BFGS: 292 17:06:34 -570.665288 0.0000 BFGS: 293 17:06:34 -570.665288 0.0000 BFGS: 294 17:06:34 -570.665288 0.0000 BFGS: 295 17:06:35 -570.665288 0.0000 BFGS: 296 17:06:35 -570.665288 0.0000 BFGS: 297 17:06:35 -570.665288 0.0000 BFGS: 298 17:06:35 -570.665288 0.0000 Minimization converged after 298 steps. Maximum force component: 8.569255080699553e-09 eV/Angstrom Maximum stress component: 9.109312169762467e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.89639981 0.4257891 0.58890554] [0.10360019 0.5742109 0.41109446] [0.89292516 0.42428491 0.09139496] [0.10707484 0.57571509 0.90860504] [0.90377174 0.07459164 0.76081831] [0.09622826 0.92540836 0.23918169] [0.89074599 0.07391821 0.2676679 ] [0.10925401 0.92608179 0.7323321 ] [0.60402342 0.57853121 0.65872268] [0.39597658 0.42146879 0.34127732] [0.60536984 0.9256754 0.48447738] [0.39463016 0.0743246 0.51552262] [0.39395279 0.43935521 0.833346 ] [0.60604721 0.56064479 0.166654 ] [0.86168066 0.74822092 0.69611753] [0.13831934 0.25177908 0.30388247] [0.86168066 0.74822092 0.19398089] [0.13831934 0.25177908 0.80601911] [0.63735309 0.24683434 0.56132682] [0.36264691 0.75316566 0.43867318] [0.63735309 0.24683434 0.05448575] [0.36264691 0.75316566 0.94551425]] cellpar = Cell([[6.273900883908927, 0.0512144641559552, -0.502895676048761], [1.271487032940918, 5.586481319326559, 0.5586258894872344], [2.9272366957303415, 1.7744718348520954, 4.541663980458245]]) forces = [[-1.65115812e-10 3.97043266e-09 -8.56925508e-09] [ 1.65115812e-10 -3.97043266e-09 8.56925508e-09] [-1.05053376e-09 3.83036512e-09 -2.23138791e-09] [ 1.05053376e-09 -3.83036512e-09 2.23138791e-09] [-2.60246054e-09 1.48257104e-09 -2.18957357e-09] [ 2.60246054e-09 -1.48257104e-09 2.18957357e-09] [-2.38914208e-09 -8.10994039e-11 -1.82071026e-09] [ 2.38914208e-09 8.10994039e-11 1.82071026e-09] [-1.49273590e-09 1.69479276e-09 -8.40935367e-10] [ 1.49273590e-09 -1.69479276e-09 8.40935367e-10] [ 3.75034537e-09 4.81293375e-09 -5.27847288e-09] [-3.75034537e-09 -4.81293375e-09 5.27847288e-09] [-1.87186407e-09 2.44592940e-09 -4.60775788e-09] [ 1.87186407e-09 -2.44592940e-09 4.60775788e-09] [-1.89485963e-09 6.82069463e-10 2.86562994e-09] [ 1.89485963e-09 -6.82069463e-10 -2.86562994e-09] [ 6.27802617e-09 9.73625992e-10 5.39461566e-09] [-6.27802617e-09 -9.73625992e-10 -5.39461566e-09] [-5.25322046e-10 3.47484446e-09 3.42770861e-09] [ 5.25322046e-10 -3.47484446e-09 -3.42770861e-09] [ 3.16080889e-09 3.49573417e-09 -3.79338390e-09] [-3.16080889e-09 -3.49573417e-09 3.79338390e-09]] stress = [-3.48235623e-10 1.23594397e-10 -9.10931217e-10 7.97622057e-11 3.35911437e-10 -6.16338419e-11] energy per atom = -25.939331269557023 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A7B4_aP22_2_7i_4i, while relaxed is A7B4_mC44_12_7i_2j. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.