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 15:55:30 64.224481 400.308461 BFGS: 1 15:55:31 -8.884583 197.712318 BFGS: 2 15:55:31 -51.404866 258.016672 BFGS: 3 15:55:32 -74.567026 213.507263 BFGS: 4 15:55:32 -101.011576 185.727223 BFGS: 5 15:55:32 -123.269167 167.942990 BFGS: 6 15:55:32 -141.466873 143.244905 BFGS: 7 15:55:32 -156.394877 119.914660 BFGS: 8 15:55:32 -170.211291 97.490361 BFGS: 9 15:55:32 -183.882463 77.085843 BFGS: 10 15:55:32 -195.621098 59.853856 BFGS: 11 15:55:33 -206.495755 47.397406 BFGS: 12 15:55:33 -215.374010 46.898549 BFGS: 13 15:55:33 -223.264704 37.004636 BFGS: 14 15:55:33 -230.418111 31.586228 BFGS: 15 15:55:33 -237.053633 25.232321 BFGS: 16 15:55:33 -242.316916 20.905945 BFGS: 17 15:55:33 -246.402707 17.247695 BFGS: 18 15:55:33 -249.513613 14.641737 BFGS: 19 15:55:33 -252.142882 12.618973 BFGS: 20 15:55:33 -254.434435 10.932892 BFGS: 21 15:55:33 -256.658186 9.661909 BFGS: 22 15:55:33 -258.814540 8.403624 BFGS: 23 15:55:33 -261.037776 7.954679 BFGS: 24 15:55:33 -263.278265 8.243643 BFGS: 25 15:55:34 -265.586763 8.547497 BFGS: 26 15:55:34 -267.933831 8.864443 BFGS: 27 15:55:34 -270.311522 9.187858 BFGS: 28 15:55:34 -272.697582 9.514757 BFGS: 29 15:55:34 -275.123071 9.824189 BFGS: 30 15:55:34 -277.474168 10.051295 BFGS: 31 15:55:34 -280.025252 10.315352 BFGS: 32 15:55:34 -282.328381 11.446159 BFGS: 33 15:55:34 -285.247324 11.133531 BFGS: 34 15:55:34 -288.111652 11.038340 BFGS: 35 15:55:34 -291.121451 12.254207 BFGS: 36 15:55:35 -294.337163 13.369709 BFGS: 37 15:55:35 -297.676070 13.906210 BFGS: 38 15:55:35 -300.878626 13.060185 BFGS: 39 15:55:35 -303.964457 11.791989 BFGS: 40 15:55:35 -307.227779 11.911413 BFGS: 41 15:55:35 -310.404399 13.282267 BFGS: 42 15:55:35 -313.564389 14.694217 BFGS: 43 15:55:35 -316.714057 16.164683 BFGS: 44 15:55:35 -319.775823 17.529995 BFGS: 45 15:55:35 -322.665107 18.927799 BFGS: 46 15:55:35 -325.408801 20.116742 BFGS: 47 15:55:36 -327.923280 21.242198 BFGS: 48 15:55:36 -330.333068 22.014711 BFGS: 49 15:55:36 -332.472769 22.994088 BFGS: 50 15:55:36 -334.640482 23.164877 BFGS: 51 15:55:36 -336.531029 23.709407 BFGS: 52 15:55:36 -338.386601 23.699641 BFGS: 53 15:55:37 -340.105999 23.702075 BFGS: 54 15:55:37 -341.777094 23.594783 BFGS: 55 15:55:37 -343.370049 23.358276 BFGS: 56 15:55:37 -344.937863 23.233935 BFGS: 57 15:55:37 -346.437146 22.842370 BFGS: 58 15:55:37 -347.925847 22.704656 BFGS: 59 15:55:38 -349.348438 22.253560 BFGS: 60 15:55:38 -350.757126 21.998212 BFGS: 61 15:55:38 -352.109546 21.519225 BFGS: 62 15:55:38 -353.431586 21.139703 BFGS: 63 15:55:39 -354.695326 20.535697 BFGS: 64 15:55:39 -355.909346 20.105800 BFGS: 65 15:55:39 -357.066944 19.326758 BFGS: 66 15:55:39 -358.170694 18.914176 BFGS: 67 15:55:39 -359.243261 18.141882 BFGS: 68 15:55:39 -360.282076 17.618850 BFGS: 69 15:55:39 -361.320504 16.941228 BFGS: 70 15:55:40 -362.358282 16.347867 BFGS: 71 15:55:40 -363.388403 15.806134 BFGS: 72 15:55:40 -364.400957 15.167551 BFGS: 73 15:55:40 -365.363423 14.639155 BFGS: 74 15:55:40 -366.279545 15.065676 BFGS: 75 15:55:41 -367.137878 15.266912 BFGS: 76 15:55:41 -367.968528 15.518532 BFGS: 77 15:55:41 -368.781703 15.476462 BFGS: 78 15:55:41 -369.594011 15.341693 BFGS: 79 15:55:41 -370.420660 15.033695 BFGS: 80 15:55:41 -371.251722 14.578576 BFGS: 81 15:55:41 -372.101668 14.028992 BFGS: 82 15:55:42 -372.951467 13.377688 BFGS: 83 15:55:42 -373.815928 12.688409 BFGS: 84 15:55:42 -374.679490 11.970540 BFGS: 85 15:55:42 -375.551478 11.282744 BFGS: 86 15:55:42 -376.427876 10.605659 BFGS: 87 15:55:42 -377.309496 10.047145 BFGS: 88 15:55:42 -378.201984 9.506111 BFGS: 89 15:55:42 -379.100636 9.134644 BFGS: 90 15:55:43 -380.013586 8.818895 BFGS: 91 15:55:43 -380.935186 8.635797 BFGS: 92 15:55:43 -381.864311 9.137379 BFGS: 93 15:55:43 -382.792179 10.491236 BFGS: 94 15:55:43 -383.706512 11.923164 BFGS: 95 15:55:43 -384.600908 13.393354 BFGS: 96 15:55:43 -385.470982 14.847194 BFGS: 97 15:55:43 -386.311979 16.281395 BFGS: 98 15:55:44 -387.122822 17.624650 BFGS: 99 15:55:44 -387.902310 18.864305 BFGS: 100 15:55:44 -388.655609 19.906158 BFGS: 101 15:55:44 -389.385465 20.744740 BFGS: 102 15:55:44 -390.107744 21.249421 BFGS: 103 15:55:44 -390.827680 21.456324 BFGS: 104 15:55:44 -391.568381 21.317723 BFGS: 105 15:55:44 -392.322622 20.869845 BFGS: 106 15:55:44 -393.115211 20.263507 BFGS: 107 15:55:45 -393.920922 19.377447 BFGS: 108 15:55:45 -394.749399 18.554672 BFGS: 109 15:55:45 -395.541185 17.448048 BFGS: 110 15:55:45 -396.254896 16.582326 BFGS: 111 15:55:45 -396.910821 15.458668 BFGS: 112 15:55:45 -397.518730 14.863177 BFGS: 113 15:55:45 -398.110266 14.109809 BFGS: 114 15:55:45 -398.671468 13.405666 BFGS: 115 15:55:45 -399.231780 12.380015 BFGS: 116 15:55:46 -399.763833 11.558892 BFGS: 117 15:55:46 -400.294985 10.519258 BFGS: 118 15:55:46 -400.798025 9.873884 BFGS: 119 15:55:46 -401.293883 9.129945 BFGS: 120 15:55:46 -401.759818 8.428067 BFGS: 121 15:55:46 -402.210211 7.661087 BFGS: 122 15:55:46 -402.629350 6.934947 BFGS: 123 15:55:46 -403.027243 6.194490 BFGS: 124 15:55:47 -403.397389 5.512380 BFGS: 125 15:55:47 -403.750609 4.878257 BFGS: 126 15:55:47 -404.084605 4.599179 BFGS: 127 15:55:47 -404.409236 4.392194 BFGS: 128 15:55:47 -404.724206 4.163250 BFGS: 129 15:55:48 -405.035485 4.273033 BFGS: 130 15:55:48 -405.341623 4.449052 BFGS: 131 15:55:48 -405.646649 4.626242 BFGS: 132 15:55:48 -405.935798 4.832673 BFGS: 133 15:55:49 -406.210038 5.000454 BFGS: 134 15:55:49 -406.472147 5.213701 BFGS: 135 15:55:49 -406.724776 5.502328 BFGS: 136 15:55:49 -406.971268 5.774121 BFGS: 137 15:55:49 -407.215090 5.906695 BFGS: 138 15:55:49 -407.459377 6.099301 BFGS: 139 15:55:49 -407.705927 6.274185 BFGS: 140 15:55:50 -407.956247 6.558264 BFGS: 141 15:55:50 -408.210452 6.689272 BFGS: 142 15:55:50 -408.469056 6.925561 BFGS: 143 15:55:50 -408.730289 6.985255 BFGS: 144 15:55:50 -408.995191 7.127556 BFGS: 145 15:55:51 -409.261304 7.097547 BFGS: 146 15:55:51 -409.529271 7.124441 BFGS: 147 15:55:51 -409.796951 6.995244 BFGS: 148 15:55:51 -410.064844 6.905082 BFGS: 149 15:55:51 -410.330122 6.689916 BFGS: 150 15:55:52 -410.594155 6.721419 BFGS: 151 15:55:52 -410.853847 6.833942 BFGS: 152 15:55:52 -411.111103 6.815830 BFGS: 153 15:55:52 -411.363097 6.902565 BFGS: 154 15:55:52 -411.612835 6.827792 BFGS: 155 15:55:52 -411.856502 6.899823 BFGS: 156 15:55:53 -412.100524 6.780079 BFGS: 157 15:55:53 -412.339988 6.844098 BFGS: 158 15:55:53 -412.583278 6.692529 BFGS: 159 15:55:53 -412.821975 6.706950 BFGS: 160 15:55:53 -413.067069 6.840857 BFGS: 161 15:55:53 -413.309745 7.076039 BFGS: 162 15:55:53 -413.559911 7.322195 BFGS: 163 15:55:54 -413.809746 7.534347 BFGS: 164 15:55:54 -414.067225 7.732663 BFGS: 165 15:55:54 -414.322932 7.867006 BFGS: 166 15:55:54 -414.583932 7.941120 BFGS: 167 15:55:54 -414.837938 7.905276 BFGS: 168 15:55:54 -415.092818 7.780959 BFGS: 169 15:55:54 -415.330817 7.542639 BFGS: 170 15:55:55 -415.563293 7.236717 BFGS: 171 15:55:55 -415.774391 6.951483 BFGS: 172 15:55:55 -415.977834 6.678456 BFGS: 173 15:55:55 -416.169992 6.646417 BFGS: 174 15:55:55 -416.352641 6.734491 BFGS: 175 15:55:56 -416.560282 6.910741 BFGS: 176 15:55:56 -416.738065 7.302154 BFGS: 177 15:55:56 -416.988064 7.224762 BFGS: 178 15:55:56 -417.218014 7.313755 BFGS: 179 15:55:57 -417.466996 6.550481 BFGS: 180 15:55:57 -417.678504 5.686144 BFGS: 181 15:55:57 -417.797144 4.969831 BFGS: 182 15:55:57 -417.910765 4.915902 BFGS: 183 15:55:57 -418.017080 4.698533 BFGS: 184 15:55:57 -418.115322 4.746746 BFGS: 185 15:55:57 -418.203614 4.789896 BFGS: 186 15:55:58 -418.288355 4.851777 BFGS: 187 15:55:58 -418.370659 4.921431 BFGS: 188 15:55:58 -418.451363 4.995103 BFGS: 189 15:55:58 -418.531221 5.074858 BFGS: 190 15:55:58 -418.610253 5.162709 BFGS: 191 15:55:58 -418.688876 5.258407 BFGS: 192 15:55:59 -418.767572 5.363249 BFGS: 193 15:55:59 -418.846374 5.476176 BFGS: 194 15:55:59 -418.925054 5.597707 BFGS: 195 15:55:59 -419.003904 5.729145 BFGS: 196 15:55:59 -419.082986 6.013199 BFGS: 197 15:55:59 -419.162432 6.310023 BFGS: 198 15:56:00 -419.241699 6.595949 BFGS: 199 15:56:00 -419.321413 6.877466 BFGS: 200 15:56:00 -419.400386 7.145356 BFGS: 201 15:56:00 -419.479536 7.404362 BFGS: 202 15:56:00 -419.559007 7.651625 BFGS: 203 15:56:00 -419.637908 7.883604 BFGS: 204 15:56:00 -419.716103 8.105819 BFGS: 205 15:56:01 -419.794359 8.321117 BFGS: 206 15:56:01 -419.872038 8.528647 BFGS: 207 15:56:01 -419.949559 8.749181 BFGS: 208 15:56:01 -420.026577 9.009352 BFGS: 209 15:56:01 -420.104230 9.270857 BFGS: 210 15:56:01 -420.181122 9.522986 BFGS: 211 15:56:01 -420.258448 9.774880 BFGS: 212 15:56:01 -420.335249 10.022110 BFGS: 213 15:56:02 -420.413375 10.278233 BFGS: 214 15:56:02 -420.490221 10.520362 BFGS: 215 15:56:02 -420.566849 10.762972 BFGS: 216 15:56:02 -420.642881 11.001949 BFGS: 217 15:56:03 -420.718976 11.240135 BFGS: 218 15:56:03 -420.794671 11.476372 BFGS: 219 15:56:03 -420.869106 11.709156 BFGS: 220 15:56:03 -420.944203 11.941898 BFGS: 221 15:56:03 -421.019045 12.169270 BFGS: 222 15:56:03 -421.093304 12.394663 BFGS: 223 15:56:04 -421.167445 12.617320 BFGS: 224 15:56:04 -421.240756 12.834671 BFGS: 225 15:56:04 -421.314230 13.051633 BFGS: 226 15:56:04 -421.388249 13.263345 BFGS: 227 15:56:04 -421.461565 13.468795 BFGS: 228 15:56:04 -421.535795 13.666452 BFGS: 229 15:56:05 -421.608955 13.856929 BFGS: 230 15:56:05 -421.683710 14.042070 BFGS: 231 15:56:05 -421.758506 14.207897 BFGS: 232 15:56:05 -421.833265 14.369685 BFGS: 233 15:56:05 -421.910315 14.512729 BFGS: 234 15:56:05 -421.987948 14.644416 BFGS: 235 15:56:05 -422.065455 14.756939 BFGS: 236 15:56:05 -422.144191 14.857896 BFGS: 237 15:56:05 -422.224820 14.940368 BFGS: 238 15:56:06 -422.307935 15.012533 BFGS: 239 15:56:06 -422.395184 15.066809 BFGS: 240 15:56:06 -422.485625 15.115999 BFGS: 241 15:56:06 -422.581713 15.159268 BFGS: 242 15:56:06 -422.685306 15.198184 BFGS: 243 15:56:06 -422.796833 15.238487 BFGS: 244 15:56:06 -422.915831 15.278278 BFGS: 245 15:56:06 -423.041879 15.322963 BFGS: 246 15:56:06 -423.176014 15.365666 BFGS: 247 15:56:07 -423.316370 15.409219 BFGS: 248 15:56:07 -423.461732 15.449924 BFGS: 249 15:56:07 -423.615400 15.491042 BFGS: 250 15:56:07 -423.774020 15.608076 BFGS: 251 15:56:07 -423.938329 15.702886 BFGS: 252 15:56:07 -424.105773 15.776702 BFGS: 253 15:56:07 -424.278607 15.800823 BFGS: 254 15:56:07 -424.452652 15.804468 BFGS: 255 15:56:07 -424.630806 15.755010 BFGS: 256 15:56:08 -424.810977 15.691527 BFGS: 257 15:56:08 -424.993923 15.568216 BFGS: 258 15:56:08 -425.177361 15.494063 BFGS: 259 15:56:08 -425.361308 15.477991 BFGS: 260 15:56:08 -425.545098 15.426590 BFGS: 261 15:56:08 -425.726772 15.409238 BFGS: 262 15:56:09 -425.907973 15.357170 BFGS: 263 15:56:09 -426.089221 15.343677 BFGS: 264 15:56:09 -426.271976 15.288360 BFGS: 265 15:56:09 -426.451005 15.278763 BFGS: 266 15:56:09 -426.628816 15.233127 BFGS: 267 15:56:09 -426.808532 15.226479 BFGS: 268 15:56:09 -426.988136 15.189747 BFGS: 269 15:56:10 -427.167703 15.180938 BFGS: 270 15:56:10 -427.350399 15.153704 BFGS: 271 15:56:10 -427.536033 15.144118 BFGS: 272 15:56:10 -427.720197 15.126631 BFGS: 273 15:56:10 -427.907856 15.113748 BFGS: 274 15:56:10 -428.095585 15.097043 BFGS: 275 15:56:10 -428.286995 15.086838 BFGS: 276 15:56:11 -428.482300 15.066155 BFGS: 277 15:56:11 -428.683237 15.051426 BFGS: 278 15:56:11 -428.888548 15.029005 BFGS: 279 15:56:11 -429.103588 15.005655 BFGS: 280 15:56:11 -429.323511 14.977188 BFGS: 281 15:56:11 -429.553653 14.944913 BFGS: 282 15:56:11 -429.792244 14.946276 BFGS: 283 15:56:12 -430.042588 15.204939 BFGS: 284 15:56:12 -430.302976 15.455024 BFGS: 285 15:56:12 -430.572341 15.707012 BFGS: 286 15:56:12 -430.848288 15.950556 BFGS: 287 15:56:12 -431.127723 16.194583 BFGS: 288 15:56:12 -431.416812 16.415417 BFGS: 289 15:56:12 -431.727129 16.563536 BFGS: 290 15:56:12 -432.136274 16.654522 BFGS: 291 15:56:13 -432.528318 16.589749 BFGS: 292 15:56:13 -433.034763 16.766412 BFGS: 293 15:56:13 -433.563195 16.854675 BFGS: 294 15:56:13 -434.122734 16.923483 BFGS: 295 15:56:13 -434.699854 16.959032 BFGS: 296 15:56:13 -435.288141 16.972458 BFGS: 297 15:56:13 -435.893066 16.965098 BFGS: 298 15:56:13 -436.505756 16.939392 BFGS: 299 15:56:14 -437.127543 16.908206 BFGS: 300 15:56:14 -437.751035 16.889334 BFGS: 301 15:56:14 -438.385402 16.882765 BFGS: 302 15:56:14 -439.025832 16.868962 BFGS: 303 15:56:14 -439.676477 16.866552 BFGS: 304 15:56:14 -440.335705 16.853366 BFGS: 305 15:56:14 -440.994283 16.857882 BFGS: 306 15:56:14 -441.657924 16.867463 BFGS: 307 15:56:14 -442.333195 16.914406 BFGS: 308 15:56:15 -443.034646 16.961856 BFGS: 309 15:56:15 -443.775190 17.056538 BFGS: 310 15:56:15 -444.577069 17.132169 BFGS: 311 15:56:15 -445.460221 17.242723 BFGS: 312 15:56:15 -446.460553 17.302249 BFGS: 313 15:56:15 -447.615014 17.374788 BFGS: 314 15:56:15 -448.975035 17.339086 BFGS: 315 15:56:15 -450.602763 17.281911 BFGS: 316 15:56:16 -452.550954 17.073540 BFGS: 317 15:56:16 -454.631762 16.838397 BFGS: 318 15:56:16 -456.554036 16.687876 BFGS: 319 15:56:16 -458.243713 16.614043 BFGS: 320 15:56:16 -459.759389 16.667591 BFGS: 321 15:56:16 -461.108542 16.695926 BFGS: 322 15:56:16 -462.254664 16.848068 BFGS: 323 15:56:16 -463.253211 16.947605 BFGS: 324 15:56:16 -464.168679 16.902551 BFGS: 325 15:56:16 -465.052997 16.708662 BFGS: 326 15:56:16 -465.928193 16.286341 BFGS: 327 15:56:16 -466.826880 15.624606 BFGS: 328 15:56:16 -467.748533 14.860789 BFGS: 329 15:56:16 -468.688692 13.993756 BFGS: 330 15:56:16 -469.644236 13.102323 BFGS: 331 15:56:16 -470.545959 12.257884 BFGS: 332 15:56:16 -471.403585 11.467654 BFGS: 333 15:56:17 -472.201442 10.744611 BFGS: 334 15:56:17 -472.951294 10.040266 BFGS: 335 15:56:17 -473.641731 9.412538 BFGS: 336 15:56:17 -474.298787 9.255291 BFGS: 337 15:56:17 -474.914488 9.167643 BFGS: 338 15:56:17 -475.523406 8.990231 BFGS: 339 15:56:17 -476.106213 8.713302 BFGS: 340 15:56:17 -476.699823 8.444616 BFGS: 341 15:56:18 -477.270422 8.295122 BFGS: 342 15:56:18 -477.857179 8.052895 BFGS: 343 15:56:18 -478.420688 7.803893 BFGS: 344 15:56:18 -478.994474 7.466316 BFGS: 345 15:56:18 -479.552631 7.135362 BFGS: 346 15:56:18 -480.109890 6.770059 BFGS: 347 15:56:18 -480.657774 6.449155 BFGS: 348 15:56:18 -481.199703 6.166626 BFGS: 349 15:56:18 -481.735786 5.995969 BFGS: 350 15:56:19 -482.264772 5.923752 BFGS: 351 15:56:19 -482.791559 5.993253 BFGS: 352 15:56:19 -483.313812 6.175339 BFGS: 353 15:56:19 -483.837227 6.471461 BFGS: 354 15:56:19 -484.359974 6.852343 BFGS: 355 15:56:19 -484.904918 7.367978 BFGS: 356 15:56:19 -485.446109 8.092085 BFGS: 357 15:56:19 -486.068712 8.864083 BFGS: 358 15:56:19 -486.727694 9.715057 BFGS: 359 15:56:19 -487.465375 10.552697 BFGS: 360 15:56:19 -488.261283 11.435708 BFGS: 361 15:56:20 -489.129397 12.311198 BFGS: 362 15:56:20 -490.027863 13.171173 BFGS: 363 15:56:20 -490.896214 14.080965 BFGS: 364 15:56:20 -491.823768 14.923933 BFGS: 365 15:56:20 -492.702830 15.710713 BFGS: 366 15:56:20 -493.549200 16.455872 BFGS: 367 15:56:20 -494.364233 17.130644 BFGS: 368 15:56:21 -495.161107 17.745402 BFGS: 369 15:56:21 -495.939641 18.264127 BFGS: 370 15:56:22 -496.706901 18.732307 BFGS: 371 15:56:22 -497.463063 19.092222 BFGS: 372 15:56:22 -498.212274 19.440879 BFGS: 373 15:56:22 -498.953021 19.650156 BFGS: 374 15:56:22 -499.690039 19.873434 BFGS: 375 15:56:23 -500.419710 19.933989 BFGS: 376 15:56:23 -501.146838 20.013809 BFGS: 377 15:56:23 -501.867082 19.935170 BFGS: 378 15:56:23 -502.584175 19.854946 BFGS: 379 15:56:23 -503.297609 19.639137 BFGS: 380 15:56:24 -504.010661 19.417171 BFGS: 381 15:56:24 -504.726627 19.100728 BFGS: 382 15:56:24 -505.445159 18.793659 BFGS: 383 15:56:24 -506.171372 18.417023 BFGS: 384 15:56:24 -506.901348 18.070290 BFGS: 385 15:56:25 -507.640710 17.669068 BFGS: 386 15:56:25 -508.379811 17.303758 BFGS: 387 15:56:25 -509.125904 16.874633 BFGS: 388 15:56:25 -509.864528 16.491544 BFGS: 389 15:56:25 -510.607075 16.036780 BFGS: 390 15:56:25 -511.336177 15.638123 BFGS: 391 15:56:26 -512.068700 15.160529 BFGS: 392 15:56:26 -512.785795 14.755145 BFGS: 393 15:56:26 -513.505463 14.286414 BFGS: 394 15:56:26 -514.208867 13.946905 BFGS: 395 15:56:26 -514.912028 13.867287 BFGS: 396 15:56:26 -515.599215 13.727023 BFGS: 397 15:56:26 -516.282387 13.583570 BFGS: 398 15:56:27 -516.948614 13.391263 BFGS: 399 15:56:27 -517.605882 13.398643 BFGS: 400 15:56:27 -518.244537 13.791367 BFGS: 401 15:56:27 -518.869611 14.215543 BFGS: 402 15:56:27 -519.468996 14.629482 BFGS: 403 15:56:27 -520.045717 15.055278 BFGS: 404 15:56:27 -520.601545 15.473637 BFGS: 405 15:56:28 -521.140330 15.882046 BFGS: 406 15:56:28 -521.664047 16.276747 BFGS: 407 15:56:28 -522.178299 16.640964 BFGS: 408 15:56:28 -522.685354 16.982142 BFGS: 409 15:56:28 -523.186984 17.263638 BFGS: 410 15:56:28 -523.681430 17.508322 BFGS: 411 15:56:28 -524.173153 17.663180 BFGS: 412 15:56:28 -524.662011 17.785831 BFGS: 413 15:56:28 -525.154214 17.795721 BFGS: 414 15:56:29 -525.643042 17.851165 BFGS: 415 15:56:29 -526.138813 17.686665 BFGS: 416 15:56:29 -526.624264 17.827399 BFGS: 417 15:56:29 -527.124680 17.323717 BFGS: 418 15:56:29 -527.596879 17.828210 BFGS: 419 15:56:29 -528.092285 17.032863 BFGS: 420 15:56:30 -528.573922 17.536234 BFGS: 421 15:56:30 -529.082043 17.113603 BFGS: 422 15:56:30 -529.629199 17.531226 BFGS: 423 15:56:30 -530.208377 17.270302 BFGS: 424 15:56:30 -530.869153 17.526606 BFGS: 425 15:56:30 -531.594991 17.358041 BFGS: 426 15:56:30 -532.433392 17.265780 BFGS: 427 15:56:31 -533.351949 16.871646 BFGS: 428 15:56:31 -534.372052 16.356219 BFGS: 429 15:56:31 -535.446201 15.551342 BFGS: 430 15:56:31 -536.580062 14.529433 BFGS: 431 15:56:32 -537.638127 13.221208 BFGS: 432 15:56:32 -538.612056 11.711979 BFGS: 433 15:56:32 -539.426226 10.122540 BFGS: 434 15:56:32 -540.115917 8.909159 BFGS: 435 15:56:33 -540.733981 7.846512 BFGS: 436 15:56:33 -541.345245 6.876455 BFGS: 437 15:56:33 -541.899463 6.737639 BFGS: 438 15:56:33 -542.479398 6.884408 BFGS: 439 15:56:34 -542.970239 7.341157 BFGS: 440 15:56:34 -543.471631 8.341576 BFGS: 441 15:56:34 -543.903924 9.137514 BFGS: 442 15:56:34 -544.301640 9.800900 BFGS: 443 15:56:34 -544.657301 10.279585 BFGS: 444 15:56:35 -544.973271 10.606037 BFGS: 445 15:56:35 -545.251809 10.778818 BFGS: 446 15:56:35 -545.493677 10.834442 BFGS: 447 15:56:36 -545.703550 10.761580 BFGS: 448 15:56:36 -545.883939 10.561061 BFGS: 449 15:56:36 -546.040575 10.207423 BFGS: 450 15:56:36 -546.182115 9.634853 BFGS: 451 15:56:36 -546.299743 9.004916 BFGS: 452 15:56:36 -546.438915 8.225536 BFGS: 453 15:56:37 -546.583874 7.564846 BFGS: 454 15:56:37 -546.731609 7.100697 BFGS: 455 15:56:37 -546.896729 6.895711 BFGS: 456 15:56:37 -547.098956 6.832586 BFGS: 457 15:56:37 -547.281464 7.216912 BFGS: 458 15:56:37 -547.460297 7.676304 BFGS: 459 15:56:38 -547.616322 8.118432 BFGS: 460 15:56:38 -547.779477 8.164528 BFGS: 461 15:56:38 -547.923089 8.486984 BFGS: 462 15:56:38 -548.039674 8.543446 BFGS: 463 15:56:38 -548.147842 8.742766 BFGS: 464 15:56:38 -548.239046 8.902662 BFGS: 465 15:56:39 -548.312238 9.096003 BFGS: 466 15:56:39 -548.370803 9.287718 BFGS: 467 15:56:39 -548.422115 9.460202 BFGS: 468 15:56:39 -548.477417 9.615950 BFGS: 469 15:56:40 -548.539465 9.702859 BFGS: 470 15:56:40 -548.611838 9.760516 BFGS: 471 15:56:40 -548.684114 9.757661 BFGS: 472 15:56:41 -548.757515 9.762449 BFGS: 473 15:56:41 -548.825038 9.670604 BFGS: 474 15:56:41 -548.887867 9.604940 BFGS: 475 15:56:42 -548.943069 9.511153 BFGS: 476 15:56:42 -549.001809 9.488243 BFGS: 477 15:56:42 -549.058719 9.457246 BFGS: 478 15:56:42 -549.115613 9.398447 BFGS: 479 15:56:43 -549.173083 9.291940 BFGS: 480 15:56:43 -549.229568 9.147575 BFGS: 481 15:56:43 -549.284425 8.969446 BFGS: 482 15:56:43 -549.336627 8.758517 BFGS: 483 15:56:43 -549.386051 8.526370 BFGS: 484 15:56:44 -549.432702 8.278863 BFGS: 485 15:56:44 -549.477200 8.021395 BFGS: 486 15:56:44 -549.520176 7.759433 BFGS: 487 15:56:44 -549.562435 7.496441 BFGS: 488 15:56:45 -549.604667 7.234606 BFGS: 489 15:56:45 -549.647387 6.974885 BFGS: 490 15:56:45 -549.690837 6.718279 BFGS: 491 15:56:46 -549.735163 6.463727 BFGS: 492 15:56:46 -549.780151 6.211770 BFGS: 493 15:56:46 -549.825043 5.962944 BFGS: 494 15:56:47 -549.869069 5.716316 BFGS: 495 15:56:47 -549.910725 5.473554 BFGS: 496 15:56:47 -549.944245 5.277053 BFGS: 497 15:56:47 -549.961884 5.275223 BFGS: 498 15:56:48 -549.986886 5.369749 BFGS: 499 15:56:48 -550.000742 5.389164 BFGS: 500 15:56:48 -550.016397 5.283570 BFGS: 501 15:56:49 -550.036098 5.023013 BFGS: 502 15:56:49 -550.066751 4.537706 BFGS: 503 15:56:49 -550.095760 4.193737 BFGS: 504 15:56:50 -550.128442 4.066214 BFGS: 505 15:56:50 -550.167926 3.964782 BFGS: 506 15:56:50 -550.217677 3.933841 BFGS: 507 15:56:50 -550.279538 3.915938 BFGS: 508 15:56:51 -550.359427 3.947359 BFGS: 509 15:56:51 -550.462249 3.964382 BFGS: 510 15:56:51 -550.599543 4.066444 BFGS: 511 15:56:52 -550.675291 4.429821 BFGS: 512 15:56:52 -550.735046 4.647754 BFGS: 513 15:56:52 -550.787524 4.767937 BFGS: 514 15:56:53 -550.831660 4.788672 BFGS: 515 15:56:53 -550.867532 4.617006 BFGS: 516 15:56:53 -550.889728 4.351379 BFGS: 517 15:56:54 -550.938026 3.433607 BFGS: 518 15:56:54 -550.963250 3.315809 BFGS: 519 15:56:54 -550.982034 3.183692 BFGS: 520 15:56:54 -550.993394 3.118752 BFGS: 521 15:56:55 -551.004081 3.101301 BFGS: 522 15:56:55 -551.009824 3.147043 BFGS: 523 15:56:55 -551.013352 3.222748 BFGS: 524 15:56:55 -551.015866 3.256238 BFGS: 525 15:56:56 -551.022142 3.313668 BFGS: 526 15:56:56 -551.031212 3.345070 BFGS: 527 15:56:56 -551.047910 3.333179 BFGS: 528 15:56:56 -551.063899 3.260607 BFGS: 529 15:56:57 -551.080039 3.151472 BFGS: 530 15:56:57 -551.096213 3.087158 BFGS: 531 15:56:57 -551.111664 3.215135 BFGS: 532 15:56:57 -551.125989 3.358297 BFGS: 533 15:56:57 -551.138990 3.508451 BFGS: 534 15:56:58 -551.150715 3.653538 BFGS: 535 15:56:58 -551.161463 3.788155 BFGS: 536 15:56:58 -551.171907 3.899786 BFGS: 537 15:56:58 -551.182335 3.985474 BFGS: 538 15:56:58 -551.193177 4.043977 BFGS: 539 15:56:58 -551.204598 4.072498 BFGS: 540 15:56:58 -551.216744 4.074946 BFGS: 541 15:56:59 -551.229566 4.053872 BFGS: 542 15:56:59 -551.243091 4.013455 BFGS: 543 15:56:59 -551.257129 3.953110 BFGS: 544 15:56:59 -551.271636 3.876489 BFGS: 545 15:57:00 -551.286441 3.788234 BFGS: 546 15:57:00 -551.301514 3.686234 BFGS: 547 15:57:00 -551.316438 3.578875 BFGS: 548 15:57:00 -551.331373 3.460055 BFGS: 549 15:57:00 -551.345872 3.338440 BFGS: 550 15:57:00 -551.359815 3.212095 BFGS: 551 15:57:00 -551.372885 3.082406 BFGS: 552 15:57:00 -551.384765 2.951762 BFGS: 553 15:57:00 -551.395053 2.857757 BFGS: 554 15:57:00 -551.403145 2.907922 BFGS: 555 15:57:00 -551.408655 2.948295 BFGS: 556 15:57:01 -551.411131 2.957235 BFGS: 557 15:57:01 -551.412273 2.934858 BFGS: 558 15:57:01 -551.413555 2.878988 BFGS: 559 15:57:01 -551.414050 2.847023 BFGS: 560 15:57:01 -551.414468 2.819692 BFGS: 561 15:57:01 -551.415019 2.793920 BFGS: 562 15:57:02 -551.416297 2.759504 BFGS: 563 15:57:02 -551.419050 2.704045 BFGS: 564 15:57:02 -551.423887 2.688900 BFGS: 565 15:57:02 -551.428667 2.692704 BFGS: 566 15:57:02 -551.433934 2.679807 BFGS: 567 15:57:02 -551.439619 2.656874 BFGS: 568 15:57:02 -551.445718 2.625916 BFGS: 569 15:57:02 -551.452095 2.622065 BFGS: 570 15:57:02 -551.458635 2.634062 BFGS: 571 15:57:02 -551.465157 2.648418 BFGS: 572 15:57:02 -551.470981 2.663429 BFGS: 573 15:57:02 -551.475627 2.677869 BFGS: 574 15:57:02 -551.479215 2.689759 BFGS: 575 15:57:02 -551.481819 2.701724 BFGS: 576 15:57:02 -551.483522 2.709601 BFGS: 577 15:57:02 -551.484445 2.717453 BFGS: 578 15:57:02 -551.484752 2.716367 BFGS: 579 15:57:02 -551.485006 2.712297 BFGS: 580 15:57:02 -551.485180 2.706256 BFGS: 581 15:57:03 -551.485270 2.708012 BFGS: 582 15:57:03 -551.485322 2.709385 BFGS: 583 15:57:03 -551.485355 2.714508 BFGS: 584 15:57:03 -551.485381 2.718185 BFGS: 585 15:57:03 -551.485402 2.723236 BFGS: 586 15:57:03 -551.485419 2.726805 BFGS: 587 15:57:03 -551.485428 2.727073 BFGS: 588 15:57:03 -551.485476 2.724889 BFGS: 589 15:57:03 -551.485596 2.716755 BFGS: 590 15:57:03 -551.485831 2.700260 BFGS: 591 15:57:03 -551.486315 2.667856 BFGS: 592 15:57:03 -551.487191 2.623439 BFGS: 593 15:57:03 -551.488793 2.565909 BFGS: 594 15:57:03 -551.491427 2.575351 BFGS: 595 15:57:03 -551.494543 2.581467 BFGS: 596 15:57:04 -551.498167 2.567488 BFGS: 597 15:57:04 -551.501868 2.538188 BFGS: 598 15:57:04 -551.505509 2.523602 BFGS: 599 15:57:04 -551.508947 2.547657 BFGS: 600 15:57:04 -551.512036 2.575248 BFGS: 601 15:57:04 -551.514623 2.606070 BFGS: 602 15:57:04 -551.516540 2.636906 BFGS: 603 15:57:04 -551.517568 2.675781 BFGS: 604 15:57:04 -551.517670 2.682465 BFGS: 605 15:57:04 -551.517705 2.683504 BFGS: 606 15:57:04 -551.517725 2.679602 BFGS: 607 15:57:04 -551.517732 2.679564 BFGS: 608 15:57:04 -551.517735 2.677976 BFGS: 609 15:57:05 -551.517736 2.678306 BFGS: 610 15:57:05 -551.517736 2.678769 BFGS: 611 15:57:05 -551.517737 2.679155 BFGS: 612 15:57:05 -551.517737 2.679477 BFGS: 613 15:57:05 -551.517737 2.679710 BFGS: 614 15:57:05 -551.517737 2.680050 BFGS: 615 15:57:05 -551.517737 2.680159 BFGS: 616 15:57:05 -551.517737 2.680274 BFGS: 617 15:57:05 -551.517737 2.680293 BFGS: 618 15:57:06 -551.517737 2.680302 BFGS: 619 15:57:06 -551.517737 2.680299 BFGS: 620 15:57:06 -551.517737 2.680294 BFGS: 621 15:57:06 -551.517737 2.680294 BFGS: 622 15:57:07 -551.517737 2.680292 BFGS: 623 15:57:07 -551.517737 2.680290 BFGS: 624 15:57:07 -551.517737 2.680286 BFGS: 625 15:57:07 -551.517737 2.680278 BFGS: 626 15:57:07 -551.517737 2.680265 BFGS: 627 15:57:07 -551.517737 2.680242 BFGS: 628 15:57:08 -551.517737 2.680203 BFGS: 629 15:57:08 -551.517737 2.680138 BFGS: 630 15:57:08 -551.517737 2.680032 BFGS: 631 15:57:08 -551.517737 2.679856 BFGS: 632 15:57:08 -551.517737 2.679570 BFGS: 633 15:57:08 -551.517738 2.679102 BFGS: 634 15:57:09 -551.517739 2.678340 BFGS: 635 15:57:09 -551.517744 2.677098 BFGS: 636 15:57:09 -551.517755 2.675070 BFGS: 637 15:57:09 -551.517786 2.671751 BFGS: 638 15:57:09 -551.517865 2.667296 BFGS: 639 15:57:09 -551.518076 2.658839 BFGS: 640 15:57:09 -551.518606 2.640734 BFGS: 641 15:57:09 -551.519970 2.617293 BFGS: 642 15:57:09 -551.523825 2.565142 BFGS: 643 15:57:10 -551.533082 2.487352 BFGS: 644 15:57:10 -551.557754 2.384009 BFGS: 645 15:57:10 -551.596603 2.386246 BFGS: 646 15:57:10 -551.651583 2.492204 BFGS: 647 15:57:10 -551.719661 2.515242 BFGS: 648 15:57:10 -551.796462 2.451050 BFGS: 649 15:57:10 -551.874621 2.311858 BFGS: 650 15:57:10 -551.948040 2.117086 BFGS: 651 15:57:11 -552.010157 1.901980 BFGS: 652 15:57:11 -552.061607 1.677269 BFGS: 653 15:57:11 -552.101916 1.464525 BFGS: 654 15:57:11 -552.133145 1.266851 BFGS: 655 15:57:11 -552.156768 1.090405 BFGS: 656 15:57:11 -552.174835 0.931756 BFGS: 657 15:57:12 -552.188554 0.788231 BFGS: 658 15:57:12 -552.198927 0.660484 BFGS: 659 15:57:12 -552.206647 0.549713 BFGS: 660 15:57:12 -552.212462 0.449655 BFGS: 661 15:57:12 -552.216916 0.358747 BFGS: 662 15:57:12 -552.220062 0.283100 BFGS: 663 15:57:13 -552.222413 0.213440 BFGS: 664 15:57:13 -552.224061 0.157209 BFGS: 665 15:57:13 -552.225245 0.126329 BFGS: 666 15:57:13 -552.226108 0.092657 BFGS: 667 15:57:13 -552.226703 0.075844 BFGS: 668 15:57:13 -552.227143 0.054342 BFGS: 669 15:57:14 -552.227410 0.053194 BFGS: 670 15:57:14 -552.227604 0.038287 BFGS: 671 15:57:14 -552.227682 0.028171 BFGS: 672 15:57:14 -552.227726 0.020200 BFGS: 673 15:57:14 -552.227746 0.008437 BFGS: 674 15:57:14 -552.227748 0.002142 BFGS: 675 15:57:14 -552.227748 0.000931 BFGS: 676 15:57:14 -552.227748 0.000141 BFGS: 677 15:57:14 -552.227748 0.000115 BFGS: 678 15:57:14 -552.227748 0.000028 BFGS: 679 15:57:14 -552.227748 0.000009 BFGS: 680 15:57:15 -552.227748 0.000002 BFGS: 681 15:57:15 -552.227748 0.000001 BFGS: 682 15:57:15 -552.227748 0.000000 BFGS: 683 15:57:15 -552.227748 0.000000 BFGS: 684 15:57:16 -552.227748 0.000000 BFGS: 685 15:57:16 -552.227748 0.000000 BFGS: 686 15:57:16 -552.227748 0.000000 Minimization converged after 686 steps. Maximum force component: 1.3236938003303524e-08 eV/Angstrom Maximum stress component: 2.8000337891833017e-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 = [[0.05282288 0.90464581 0.07603491] [0.94717712 0.09535419 0.92396509] [0.43504693 0.42493093 0.1707466 ] [0.56495307 0.57506907 0.8292534 ] [0.25409211 0.68439541 0.12616021] [0.74590789 0.31560459 0.87383979] [0.53782546 0.12971368 0.24036936] [0.46217454 0.87028632 0.75963064] [0.7278115 0.68060583 0.48109114] [0.2721885 0.31939417 0.51890886] [0.67508114 0.84559633 0.30278227] [0.32491886 0.15440367 0.69721773] [0.36060515 0.35073087 0.34148349] [0.63939485 0.64926913 0.65851651] [0.77528751 0.33789329 0.21353609] [0.22471249 0.66210671 0.78646391] [0.2527002 0.16863618 0.04399887] [0.7472998 0.83136382 0.95600113] [0.38618748 0.82177891 0.41404258] [0.61381252 0.17822109 0.58595742] [0.01636531 0.70465955 0.3561253 ] [0.98363469 0.29534045 0.6438747 ]] cellpar = Cell([[6.48270324033312, 0.7800730630540754, -1.499365877024335], [1.5052833106110572, 4.311200376434824, -0.42072168695071993], [1.2644969462400473, -0.3490057801185819, 6.09254917162032]]) forces = [[ 5.46326568e-10 1.21948292e-09 -1.32369380e-08] [-5.46326568e-10 -1.21948292e-09 1.32369380e-08] [-6.29185880e-09 -1.33966848e-09 -3.97797848e-10] [ 6.29185880e-09 1.33966848e-09 3.97797848e-10] [ 4.99879237e-09 -6.19666796e-09 1.53063380e-09] [-4.99879237e-09 6.19666796e-09 -1.53063380e-09] [ 4.13042566e-09 2.65485051e-09 2.92198444e-09] [-4.13042566e-09 -2.65485051e-09 -2.92198444e-09] [-1.20780935e-09 6.55923236e-09 -1.04746089e-08] [ 1.20780935e-09 -6.55923236e-09 1.04746089e-08] [ 2.64993096e-09 1.22773329e-08 3.61412064e-09] [-2.64993096e-09 -1.22773329e-08 -3.61412064e-09] [-2.73898188e-09 -1.15340550e-09 -7.86639249e-09] [ 2.73898188e-09 1.15340550e-09 7.86639249e-09] [ 8.29656714e-10 -7.53424825e-09 -7.74868789e-09] [-8.29656714e-10 7.53424825e-09 7.74868789e-09] [-6.48763198e-09 -6.52680751e-09 4.44070403e-09] [ 6.48763198e-09 6.52680751e-09 -4.44070403e-09] [ 1.03823382e-09 3.34379736e-09 4.39850513e-10] [-1.03823382e-09 -3.34379736e-09 -4.39850513e-10] [ 1.94483501e-09 4.12777545e-10 -1.79199166e-09] [-1.94483501e-09 -4.12777545e-10 1.79199166e-09]] stress = [ 1.23950644e-10 2.74964441e-10 3.67056656e-11 2.80003379e-10 5.05238305e-11 -9.84499450e-12] energy per atom = -25.101261278676464 =============================================== ==== 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 15:57:19 -191.149118 219.146388 BFGS: 1 15:57:19 -226.732430 76.370827 BFGS: 2 15:57:20 -239.959709 92.387382 BFGS: 3 15:57:20 -247.237927 74.479032 BFGS: 4 15:57:20 -253.700915 68.987455 BFGS: 5 15:57:20 -259.793189 64.274213 BFGS: 6 15:57:20 -266.534995 59.232044 BFGS: 7 15:57:20 -274.098896 51.846001 BFGS: 8 15:57:20 -282.204612 44.258050 BFGS: 9 15:57:21 -289.865358 37.557453 BFGS: 10 15:57:21 -296.671707 31.192231 BFGS: 11 15:57:21 -303.054604 25.862202 BFGS: 12 15:57:21 -308.631311 21.731796 BFGS: 13 15:57:21 -313.659014 18.010413 BFGS: 14 15:57:21 -318.262803 15.498607 BFGS: 15 15:57:21 -322.193630 13.399284 BFGS: 16 15:57:21 -325.834322 12.513092 BFGS: 17 15:57:21 -329.265215 12.902975 BFGS: 18 15:57:21 -332.387958 12.873655 BFGS: 19 15:57:21 -335.374057 13.605014 BFGS: 20 15:57:21 -338.236299 14.425559 BFGS: 21 15:57:21 -341.255126 15.336528 BFGS: 22 15:57:21 -343.788360 16.027134 BFGS: 23 15:57:21 -346.243523 14.110330 BFGS: 24 15:57:22 -349.198682 11.600214 BFGS: 25 15:57:22 -351.905608 12.672674 BFGS: 26 15:57:22 -354.675911 13.632308 BFGS: 27 15:57:22 -357.304915 14.726209 BFGS: 28 15:57:22 -360.212627 15.280700 BFGS: 29 15:57:22 -363.441779 15.779655 BFGS: 30 15:57:22 -367.081085 16.234895 BFGS: 31 15:57:22 -370.701265 16.629258 BFGS: 32 15:57:22 -374.183264 16.971311 BFGS: 33 15:57:23 -376.942675 17.311149 BFGS: 34 15:57:23 -379.451488 17.670050 BFGS: 35 15:57:23 -381.985344 18.086662 BFGS: 36 15:57:23 -384.538940 18.497705 BFGS: 37 15:57:23 -386.974977 18.746130 BFGS: 38 15:57:23 -389.583602 19.118695 BFGS: 39 15:57:23 -392.266008 19.451440 BFGS: 40 15:57:23 -394.905914 19.689896 BFGS: 41 15:57:24 -397.388296 19.810666 BFGS: 42 15:57:24 -399.691750 19.862067 BFGS: 43 15:57:24 -401.892599 19.902000 BFGS: 44 15:57:24 -404.034598 19.910796 BFGS: 45 15:57:24 -406.154668 19.898436 BFGS: 46 15:57:24 -408.239500 19.823356 BFGS: 47 15:57:24 -410.297290 19.729402 BFGS: 48 15:57:25 -412.272487 19.566323 BFGS: 49 15:57:25 -414.199833 19.449625 BFGS: 50 15:57:25 -416.035331 19.265645 BFGS: 51 15:57:25 -417.855549 19.161516 BFGS: 52 15:57:25 -419.634361 18.995661 BFGS: 53 15:57:26 -421.415813 19.244743 BFGS: 54 15:57:26 -423.202667 19.638431 BFGS: 55 15:57:26 -425.005802 20.008910 BFGS: 56 15:57:26 -426.839754 20.291259 BFGS: 57 15:57:26 -428.690351 20.601334 BFGS: 58 15:57:27 -430.561936 20.802312 BFGS: 59 15:57:27 -432.438921 20.995886 BFGS: 60 15:57:27 -434.326918 21.102614 BFGS: 61 15:57:27 -436.214641 21.188058 BFGS: 62 15:57:27 -438.106382 21.193495 BFGS: 63 15:57:28 -439.991626 21.209107 BFGS: 64 15:57:28 -441.877940 21.150900 BFGS: 65 15:57:28 -443.748870 21.250097 BFGS: 66 15:57:28 -445.610480 21.388233 BFGS: 67 15:57:29 -447.424100 21.386866 BFGS: 68 15:57:29 -449.189359 21.365120 BFGS: 69 15:57:29 -450.852185 21.131882 BFGS: 70 15:57:29 -452.467263 20.927680 BFGS: 71 15:57:29 -453.996058 20.529622 BFGS: 72 15:57:30 -455.525281 20.195151 BFGS: 73 15:57:30 -456.998256 19.771066 BFGS: 74 15:57:30 -458.477755 19.336814 BFGS: 75 15:57:30 -459.930390 18.892746 BFGS: 76 15:57:30 -461.378986 18.408791 BFGS: 77 15:57:31 -462.819545 17.922175 BFGS: 78 15:57:31 -464.249640 17.496137 BFGS: 79 15:57:31 -465.675963 17.179461 BFGS: 80 15:57:31 -467.090251 16.923444 BFGS: 81 15:57:32 -468.499510 16.593473 BFGS: 82 15:57:32 -469.891923 16.413167 BFGS: 83 15:57:32 -471.275997 16.108135 BFGS: 84 15:57:33 -472.644954 15.969675 BFGS: 85 15:57:33 -474.002072 15.746382 BFGS: 86 15:57:33 -475.345260 15.647863 BFGS: 87 15:57:33 -476.674790 15.512001 BFGS: 88 15:57:33 -477.992968 15.466293 BFGS: 89 15:57:33 -479.296250 15.428149 BFGS: 90 15:57:34 -480.592770 15.456904 BFGS: 91 15:57:34 -481.874776 15.544124 BFGS: 92 15:57:34 -483.155251 16.715237 BFGS: 93 15:57:34 -484.431943 17.269352 BFGS: 94 15:57:35 -485.713706 18.326677 BFGS: 95 15:57:35 -487.016018 19.229298 BFGS: 96 15:57:35 -488.334919 20.293802 BFGS: 97 15:57:35 -489.697605 21.273067 BFGS: 98 15:57:35 -491.069037 22.155735 BFGS: 99 15:57:36 -492.506950 22.866564 BFGS: 100 15:57:36 -493.885828 23.264418 BFGS: 101 15:57:36 -495.283994 23.636378 BFGS: 102 15:57:36 -496.553609 23.467021 BFGS: 103 15:57:36 -497.760516 23.809478 BFGS: 104 15:57:37 -498.909814 25.183084 BFGS: 105 15:57:37 -500.019103 25.666196 BFGS: 106 15:57:37 -501.160755 26.184369 BFGS: 107 15:57:37 -502.327095 26.739889 BFGS: 108 15:57:37 -503.531938 26.655035 BFGS: 109 15:57:38 -504.793013 26.879182 BFGS: 110 15:57:38 -506.041060 26.362711 BFGS: 111 15:57:38 -507.351080 26.319471 BFGS: 112 15:57:38 -508.611759 25.461948 BFGS: 113 15:57:39 -509.910705 25.054576 BFGS: 114 15:57:39 -511.200594 24.106680 BFGS: 115 15:57:39 -512.505566 23.289248 BFGS: 116 15:57:40 -513.845367 22.166291 BFGS: 117 15:57:40 -515.212646 21.090850 BFGS: 118 15:57:40 -516.632857 19.712832 BFGS: 119 15:57:40 -518.095472 18.404119 BFGS: 120 15:57:40 -519.633918 16.733420 BFGS: 121 15:57:40 -521.253387 15.041481 BFGS: 122 15:57:41 -523.001570 12.977366 BFGS: 123 15:57:41 -524.899319 10.494585 BFGS: 124 15:57:41 -526.664165 8.909163 BFGS: 125 15:57:41 -528.191867 8.765146 BFGS: 126 15:57:41 -529.443521 9.144741 BFGS: 127 15:57:42 -530.410329 10.856954 BFGS: 128 15:57:42 -531.277549 11.110011 BFGS: 129 15:57:42 -532.097046 11.334366 BFGS: 130 15:57:42 -532.730632 10.851403 BFGS: 131 15:57:43 -533.261723 10.546619 BFGS: 132 15:57:43 -533.717329 9.947002 BFGS: 133 15:57:43 -534.126135 9.493931 BFGS: 134 15:57:43 -534.499174 8.901075 BFGS: 135 15:57:43 -534.846254 8.426808 BFGS: 136 15:57:44 -535.175252 7.869431 BFGS: 137 15:57:44 -535.493185 7.438051 BFGS: 138 15:57:44 -535.808993 6.946950 BFGS: 139 15:57:44 -536.127956 6.574919 BFGS: 140 15:57:44 -536.456921 6.166755 BFGS: 141 15:57:44 -536.797787 5.842724 BFGS: 142 15:57:45 -537.152610 5.913635 BFGS: 143 15:57:45 -537.521227 6.769069 BFGS: 144 15:57:45 -537.904077 7.648720 BFGS: 145 15:57:45 -538.302091 8.545165 BFGS: 146 15:57:45 -538.719160 9.487832 BFGS: 147 15:57:45 -539.159842 10.480312 BFGS: 148 15:57:46 -539.633736 11.601483 BFGS: 149 15:57:46 -540.186435 12.344523 BFGS: 150 15:57:46 -540.689689 13.016778 BFGS: 151 15:57:46 -541.231906 13.635700 BFGS: 152 15:57:46 -541.774094 13.909925 BFGS: 153 15:57:47 -542.324126 14.276507 BFGS: 154 15:57:47 -542.875117 14.381977 BFGS: 155 15:57:47 -543.428631 14.515651 BFGS: 156 15:57:47 -543.982570 14.433085 BFGS: 157 15:57:47 -544.540142 14.332101 BFGS: 158 15:57:48 -545.102741 14.175822 BFGS: 159 15:57:48 -545.677227 14.403438 BFGS: 160 15:57:48 -546.265983 14.542049 BFGS: 161 15:57:48 -546.879653 14.625072 BFGS: 162 15:57:49 -547.516654 14.585131 BFGS: 163 15:57:49 -548.204493 14.505493 BFGS: 164 15:57:49 -548.916472 14.265037 BFGS: 165 15:57:49 -549.730443 14.125848 BFGS: 166 15:57:49 -550.546307 14.188208 BFGS: 167 15:57:49 -551.425340 14.614765 BFGS: 168 15:57:49 -552.288243 15.271474 BFGS: 169 15:57:50 -553.065594 15.512367 BFGS: 170 15:57:50 -553.834234 15.657411 BFGS: 171 15:57:50 -554.559559 15.581189 BFGS: 172 15:57:50 -555.270338 15.396446 BFGS: 173 15:57:50 -555.957398 15.138216 BFGS: 174 15:57:51 -556.626893 14.745292 BFGS: 175 15:57:51 -557.280605 14.353566 BFGS: 176 15:57:51 -557.915912 13.816612 BFGS: 177 15:57:51 -558.537575 13.315448 BFGS: 178 15:57:51 -559.140128 12.683097 BFGS: 179 15:57:52 -559.725433 12.079622 BFGS: 180 15:57:52 -560.288363 11.362773 BFGS: 181 15:57:52 -560.827934 10.659778 BFGS: 182 15:57:52 -561.340519 9.855309 BFGS: 183 15:57:52 -561.822493 9.054975 BFGS: 184 15:57:52 -562.273477 8.157063 BFGS: 185 15:57:53 -562.688998 7.615621 BFGS: 186 15:57:53 -563.079690 7.509222 BFGS: 187 15:57:53 -563.428754 7.500042 BFGS: 188 15:57:53 -563.711304 7.318365 BFGS: 189 15:57:53 -564.004986 7.334559 BFGS: 190 15:57:54 -564.272833 7.147490 BFGS: 191 15:57:54 -564.560619 7.039102 BFGS: 192 15:57:54 -564.849437 6.864970 BFGS: 193 15:57:54 -565.145919 6.705711 BFGS: 194 15:57:54 -565.442912 6.526271 BFGS: 195 15:57:54 -565.738794 6.353782 BFGS: 196 15:57:55 -566.030663 6.181575 BFGS: 197 15:57:55 -566.315760 6.024763 BFGS: 198 15:57:55 -566.592269 5.884830 BFGS: 199 15:57:55 -566.858725 5.776594 BFGS: 200 15:57:55 -567.114660 5.701001 BFGS: 201 15:57:56 -567.352412 5.672991 BFGS: 202 15:57:56 -567.561362 5.684569 BFGS: 203 15:57:56 -567.749364 5.721346 BFGS: 204 15:57:56 -567.922434 5.753215 BFGS: 205 15:57:57 -568.086603 5.737355 BFGS: 206 15:57:57 -568.244855 5.647879 BFGS: 207 15:57:57 -568.398963 5.439541 BFGS: 208 15:57:57 -568.546595 5.129885 BFGS: 209 15:57:57 -568.685772 4.655596 BFGS: 210 15:57:57 -568.810792 4.166632 BFGS: 211 15:57:58 -568.926875 4.391251 BFGS: 212 15:57:58 -569.055930 4.238265 BFGS: 213 15:57:58 -569.207501 3.925310 BFGS: 214 15:57:58 -569.334312 3.564060 BFGS: 215 15:57:59 -569.467457 3.378210 BFGS: 216 15:57:59 -569.588763 3.494451 BFGS: 217 15:57:59 -569.692283 3.334540 BFGS: 218 15:57:59 -569.782146 3.030318 BFGS: 219 15:58:00 -569.884798 2.894633 BFGS: 220 15:58:00 -569.996565 3.267761 BFGS: 221 15:58:00 -570.094890 2.888692 BFGS: 222 15:58:00 -570.160863 2.768850 BFGS: 223 15:58:01 -570.213325 2.331939 BFGS: 224 15:58:01 -570.264332 2.219283 BFGS: 225 15:58:01 -570.335980 1.887332 BFGS: 226 15:58:01 -570.441433 1.896575 BFGS: 227 15:58:02 -570.525728 1.528311 BFGS: 228 15:58:02 -570.580917 1.176592 BFGS: 229 15:58:02 -570.608368 0.891231 BFGS: 230 15:58:03 -570.620975 0.896442 BFGS: 231 15:58:03 -570.632337 0.803120 BFGS: 232 15:58:03 -570.639178 0.759217 BFGS: 233 15:58:03 -570.643102 0.710224 BFGS: 234 15:58:04 -570.645613 0.713194 BFGS: 235 15:58:04 -570.647740 0.720269 BFGS: 236 15:58:04 -570.649929 0.741513 BFGS: 237 15:58:05 -570.652058 0.747091 BFGS: 238 15:58:05 -570.654233 0.722293 BFGS: 239 15:58:05 -570.656074 0.644998 BFGS: 240 15:58:05 -570.657565 0.536031 BFGS: 241 15:58:06 -570.658725 0.431704 BFGS: 242 15:58:06 -570.659934 0.338358 BFGS: 243 15:58:06 -570.661245 0.259571 BFGS: 244 15:58:06 -570.662520 0.204396 BFGS: 245 15:58:07 -570.663446 0.178677 BFGS: 246 15:58:07 -570.664093 0.209741 BFGS: 247 15:58:07 -570.664578 0.170735 BFGS: 248 15:58:07 -570.664908 0.087941 BFGS: 249 15:58:08 -570.665074 0.075109 BFGS: 250 15:58:08 -570.665136 0.052302 BFGS: 251 15:58:08 -570.665173 0.042182 BFGS: 252 15:58:08 -570.665205 0.035763 BFGS: 253 15:58:09 -570.665238 0.032503 BFGS: 254 15:58:09 -570.665256 0.024300 BFGS: 255 15:58:09 -570.665271 0.019739 BFGS: 256 15:58:09 -570.665279 0.017175 BFGS: 257 15:58:09 -570.665284 0.011000 BFGS: 258 15:58:10 -570.665286 0.006412 BFGS: 259 15:58:10 -570.665287 0.005038 BFGS: 260 15:58:10 -570.665287 0.003128 BFGS: 261 15:58:10 -570.665288 0.002060 BFGS: 262 15:58:11 -570.665288 0.001545 BFGS: 263 15:58:11 -570.665288 0.001281 BFGS: 264 15:58:11 -570.665288 0.001002 BFGS: 265 15:58:12 -570.665288 0.000903 BFGS: 266 15:58:12 -570.665288 0.000546 BFGS: 267 15:58:12 -570.665288 0.000235 BFGS: 268 15:58:12 -570.665288 0.000130 BFGS: 269 15:58:13 -570.665288 0.000106 BFGS: 270 15:58:13 -570.665288 0.000070 BFGS: 271 15:58:13 -570.665288 0.000049 BFGS: 272 15:58:13 -570.665288 0.000029 BFGS: 273 15:58:14 -570.665288 0.000017 BFGS: 274 15:58:14 -570.665288 0.000006 BFGS: 275 15:58:14 -570.665288 0.000003 BFGS: 276 15:58:15 -570.665288 0.000002 BFGS: 277 15:58:15 -570.665288 0.000001 BFGS: 278 15:58:15 -570.665288 0.000001 BFGS: 279 15:58:16 -570.665288 0.000001 BFGS: 280 15:58:16 -570.665288 0.000001 BFGS: 281 15:58:16 -570.665288 0.000000 BFGS: 282 15:58:17 -570.665288 0.000000 BFGS: 283 15:58:17 -570.665288 0.000000 BFGS: 284 15:58:17 -570.665288 0.000000 BFGS: 285 15:58:17 -570.665288 0.000000 BFGS: 286 15:58:18 -570.665288 0.000000 BFGS: 287 15:58:18 -570.665288 0.000000 BFGS: 288 15:58:18 -570.665288 0.000000 BFGS: 289 15:58:18 -570.665288 0.000000 BFGS: 290 15:58:18 -570.665288 0.000000 BFGS: 291 15:58:19 -570.665288 0.000000 BFGS: 292 15:58:19 -570.665288 0.000000 BFGS: 293 15:58:19 -570.665288 0.000000 BFGS: 294 15:58:19 -570.665288 0.000000 BFGS: 295 15:58:19 -570.665288 0.000000 BFGS: 296 15:58:20 -570.665288 0.000000 BFGS: 297 15:58:20 -570.665288 0.000000 BFGS: 298 15:58:20 -570.665288 0.000000 Minimization converged after 298 steps. Maximum force component: 8.551020375070426e-09 eV/Angstrom Maximum stress component: 9.091270427933482e-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([[6.273899947043449, 0.05121136623213254, -0.5029076792982057], [1.2714914488491642, 5.586479831930373, 0.5586307129623008], [2.92724649438484, 1.7744641741117055, 4.541660658042517]]) forces = [[-1.60476962e-10 3.96076611e-09 -8.55102038e-09] [ 1.60476962e-10 -3.96076611e-09 8.55102038e-09] [-1.04948357e-09 3.82096179e-09 -2.22278026e-09] [ 1.04948357e-09 -3.82096179e-09 2.22278026e-09] [-2.59594135e-09 1.48306346e-09 -2.17774889e-09] [ 2.59594135e-09 -1.48306346e-09 2.17774889e-09] [-2.37603034e-09 -8.66067612e-11 -1.81747453e-09] [ 2.37603034e-09 8.66067612e-11 1.81747453e-09] [-1.48671624e-09 1.68843504e-09 -8.42021687e-10] [ 1.48671624e-09 -1.68843504e-09 8.42021687e-10] [ 3.73959526e-09 4.80047129e-09 -5.26496538e-09] [-3.73959526e-09 -4.80047129e-09 5.26496538e-09] [-1.86785664e-09 2.43759881e-09 -4.59492295e-09] [ 1.86785664e-09 -2.43759881e-09 4.59492295e-09] [-1.89230358e-09 6.73865781e-10 2.85576400e-09] [ 1.89230358e-09 -6.73865781e-10 -2.85576400e-09] [ 6.26235014e-09 9.71796670e-10 5.38526042e-09] [-6.26235014e-09 -9.71796670e-10 -5.38526042e-09] [-5.22280224e-10 3.47438155e-09 3.42138007e-09] [ 5.22280224e-10 -3.47438155e-09 -3.42138007e-09] [ 3.14156545e-09 3.48192831e-09 -3.78129321e-09] [-3.14156545e-09 -3.48192831e-09 3.78129321e-09]] stress = [-3.47855576e-10 1.23138333e-10 -9.09127043e-10 7.94646201e-11 3.34720760e-10 -6.14125281e-11] energy per atom = -25.9393312695571 =============================================== 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.