element(s): ['O', 'V'] AFLOW prototype label: A13B6_mC38_12_a6i_3i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.1303', '0.30786543', '0.84532946', '79.0866', '0.68104031', '0.99992444', '0.88644681', '0.80274999', '0.17621826', '0.80189903', '0.75260216', '0.58955322', '0.38021524', '0.61532053', '0.060391103', '0.59085364', '0.85210253', '0.0020131935', '0.91282537', '0.63616451', '0.21316974', '0.63426479'] 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'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 0.0000000e+00] [3.1895969e-01 0.0000000e+00 7.5560000e-05] [1.1355319e-01 0.0000000e+00 1.9725001e-01] [8.2378174e-01 0.0000000e+00 1.9810097e-01] [2.4739784e-01 0.0000000e+00 4.1044678e-01] [6.1978476e-01 0.0000000e+00 3.8467947e-01] [9.3960890e-01 0.0000000e+00 4.0914636e-01] [1.4789747e-01 0.0000000e+00 9.9798681e-01] [8.7174630e-02 0.0000000e+00 3.6383549e-01] [7.8683026e-01 0.0000000e+00 3.6573521e-01]] spacegroup = 12 cell = [[12.1303, 0, 0], [0, 3.7345, 0], [1.9413584314748, 0, 10.068649077733]] ========================================= Step Time Energy fmax BFGS: 0 12:44:32 314.139337 499.9959 BFGS: 1 12:44:32 50.794768 227.8960 BFGS: 2 12:44:32 9.971745 243.1673 BFGS: 3 12:44:32 -12.507138 217.5935 BFGS: 4 12:44:32 -31.681632 206.5322 BFGS: 5 12:44:32 -48.698832 196.5314 BFGS: 6 12:44:32 -62.186671 188.9829 BFGS: 7 12:44:32 -75.928904 180.8480 BFGS: 8 12:44:32 -89.542624 172.4246 BFGS: 9 12:44:32 -102.839065 164.0648 BFGS: 10 12:44:32 -116.007418 156.9308 BFGS: 11 12:44:32 -128.531950 150.2568 BFGS: 12 12:44:32 -141.405872 144.1684 BFGS: 13 12:44:32 -154.319823 138.3052 BFGS: 14 12:44:32 -167.210599 132.4871 BFGS: 15 12:44:32 -179.931447 126.8145 BFGS: 16 12:44:33 -192.242084 121.2213 BFGS: 17 12:44:33 -204.100277 115.9048 BFGS: 18 12:44:33 -215.336681 110.8246 BFGS: 19 12:44:33 -226.265507 106.0760 BFGS: 20 12:44:33 -237.175213 101.4846 BFGS: 21 12:44:33 -248.163726 97.0131 BFGS: 22 12:44:33 -259.327586 92.5907 BFGS: 23 12:44:33 -270.797648 88.1516 BFGS: 24 12:44:33 -282.755493 83.6148 BFGS: 25 12:44:33 -295.434129 78.8805 BFGS: 26 12:44:33 -309.154467 73.8156 BFGS: 27 12:44:33 -324.348950 68.2175 BFGS: 28 12:44:33 -341.674658 61.7866 BFGS: 29 12:44:33 -358.782499 55.2676 BFGS: 30 12:44:33 -373.701232 49.3438 BFGS: 31 12:44:33 -387.396625 43.5511 BFGS: 32 12:44:33 -399.029969 38.4367 BFGS: 33 12:44:33 -409.249687 33.6681 BFGS: 34 12:44:33 -417.822710 29.6510 BFGS: 35 12:44:33 -425.619181 25.8746 BFGS: 36 12:44:33 -432.352612 22.6929 BFGS: 37 12:44:33 -438.526043 19.8033 BFGS: 38 12:44:33 -444.119395 17.3253 BFGS: 39 12:44:33 -449.343244 15.1676 BFGS: 40 12:44:33 -454.280252 13.3583 BFGS: 41 12:44:33 -459.043802 11.8679 BFGS: 42 12:44:33 -463.719045 10.8786 BFGS: 43 12:44:33 -468.385735 10.4356 BFGS: 44 12:44:33 -473.139189 10.1440 BFGS: 45 12:44:34 -478.235557 9.9876 BFGS: 46 12:44:34 -483.575016 9.9846 BFGS: 47 12:44:34 -488.399965 10.1440 BFGS: 48 12:44:34 -492.933103 11.7004 BFGS: 49 12:44:34 -496.962611 14.2518 BFGS: 50 12:44:34 -500.710939 15.9912 BFGS: 51 12:44:34 -504.172781 16.8004 BFGS: 52 12:44:34 -507.263075 17.0854 BFGS: 53 12:44:34 -510.052695 16.6799 BFGS: 54 12:44:34 -512.704453 16.4690 BFGS: 55 12:44:34 -515.239843 16.2629 BFGS: 56 12:44:34 -517.783071 16.1930 BFGS: 57 12:44:34 -520.120386 16.3334 BFGS: 58 12:44:35 -522.297327 12.5084 BFGS: 59 12:44:35 -524.165369 12.5968 BFGS: 60 12:44:35 -525.904782 12.6579 BFGS: 61 12:44:35 -527.580577 12.7089 BFGS: 62 12:44:35 -529.237867 12.7582 BFGS: 63 12:44:35 -530.891754 12.8002 BFGS: 64 12:44:35 -532.555265 12.8415 BFGS: 65 12:44:35 -534.232875 12.8741 BFGS: 66 12:44:35 -535.956783 12.9135 BFGS: 67 12:44:35 -537.774422 12.9531 BFGS: 68 12:44:35 -539.798560 13.0015 BFGS: 69 12:44:35 -542.183815 13.0712 BFGS: 70 12:44:35 -544.318205 13.1004 BFGS: 71 12:44:35 -546.110023 13.0916 BFGS: 72 12:44:35 -547.953243 13.0973 BFGS: 73 12:44:35 -549.776692 13.0741 BFGS: 74 12:44:35 -551.506523 13.0487 BFGS: 75 12:44:36 -553.209021 13.0104 BFGS: 76 12:44:36 -554.804350 12.9713 BFGS: 77 12:44:36 -556.352769 12.9162 BFGS: 78 12:44:36 -557.800855 12.8687 BFGS: 79 12:44:36 -559.201118 12.8154 BFGS: 80 12:44:36 -560.523146 12.7623 BFGS: 81 12:44:36 -561.804710 12.7055 BFGS: 82 12:44:36 -563.029833 12.6535 BFGS: 83 12:44:36 -564.222218 12.6049 BFGS: 84 12:44:36 -565.371712 12.5579 BFGS: 85 12:44:36 -566.494936 12.5113 BFGS: 86 12:44:36 -567.585974 12.4725 BFGS: 87 12:44:36 -568.654478 12.4340 BFGS: 88 12:44:36 -569.697262 12.3990 BFGS: 89 12:44:36 -570.719702 12.3713 BFGS: 90 12:44:36 -571.720404 12.3449 BFGS: 91 12:44:36 -572.703997 12.3304 BFGS: 92 12:44:36 -573.669041 12.3130 BFGS: 93 12:44:36 -574.620281 12.3084 BFGS: 94 12:44:36 -575.556252 12.3039 BFGS: 95 12:44:37 -576.480361 12.2990 BFGS: 96 12:44:37 -577.393400 12.2983 BFGS: 97 12:44:37 -578.298522 12.3028 BFGS: 98 12:44:37 -579.196083 12.3118 BFGS: 99 12:44:37 -580.088723 12.3240 BFGS: 100 12:44:37 -580.977948 12.3380 BFGS: 101 12:44:37 -581.867796 12.3554 BFGS: 102 12:44:37 -582.760989 12.3801 BFGS: 103 12:44:37 -583.663770 12.4052 BFGS: 104 12:44:37 -584.585824 12.4351 BFGS: 105 12:44:37 -585.536824 12.4695 BFGS: 106 12:44:37 -586.478128 12.4988 BFGS: 107 12:44:37 -587.422289 12.5346 BFGS: 108 12:44:37 -588.372438 12.5689 BFGS: 109 12:44:37 -589.310245 12.5996 BFGS: 110 12:44:37 -590.242212 12.6280 BFGS: 111 12:44:37 -591.158294 12.6519 BFGS: 112 12:44:37 -592.066267 12.6815 BFGS: 113 12:44:37 -592.958924 12.7023 BFGS: 114 12:44:37 -593.843808 12.7343 BFGS: 115 12:44:37 -594.714240 12.8622 BFGS: 116 12:44:37 -595.577019 12.9036 BFGS: 117 12:44:38 -596.428186 13.0188 BFGS: 118 12:44:38 -597.272126 13.0502 BFGS: 119 12:44:38 -598.105088 13.1344 BFGS: 120 12:44:38 -598.931606 13.1549 BFGS: 121 12:44:38 -599.748607 13.2041 BFGS: 122 12:44:38 -600.559927 13.2024 BFGS: 123 12:44:38 -601.363039 13.2157 BFGS: 124 12:44:38 -602.161327 13.1928 BFGS: 125 12:44:38 -602.952414 13.1740 BFGS: 126 12:44:38 -603.739941 13.1197 BFGS: 127 12:44:38 -604.520359 13.1299 BFGS: 128 12:44:38 -605.298898 13.2939 BFGS: 129 12:44:38 -606.068192 13.4133 BFGS: 130 12:44:38 -606.837763 13.5539 BFGS: 131 12:44:38 -607.596438 13.6417 BFGS: 132 12:44:39 -608.357308 13.7533 BFGS: 133 12:44:39 -609.105670 13.8107 BFGS: 134 12:44:39 -609.858937 13.8990 BFGS: 135 12:44:39 -610.597809 13.9299 BFGS: 136 12:44:39 -611.339723 13.9862 BFGS: 137 12:44:39 -612.069991 14.0034 BFGS: 138 12:44:39 -612.807149 14.0384 BFGS: 139 12:44:39 -613.530181 14.0258 BFGS: 140 12:44:39 -614.251505 14.0231 BFGS: 141 12:44:39 -614.969688 14.0013 BFGS: 142 12:44:39 -615.684710 13.9731 BFGS: 143 12:44:39 -616.395529 13.9262 BFGS: 144 12:44:39 -617.103305 13.8756 BFGS: 145 12:44:39 -617.803994 13.8329 BFGS: 146 12:44:39 -618.512364 13.8921 BFGS: 147 12:44:39 -619.209338 13.9570 BFGS: 148 12:44:39 -619.896013 14.0198 BFGS: 149 12:44:39 -620.598355 14.0874 BFGS: 150 12:44:39 -621.292150 14.1426 BFGS: 151 12:44:40 -621.979172 14.2040 BFGS: 152 12:44:40 -622.659968 14.2693 BFGS: 153 12:44:40 -623.330216 14.3430 BFGS: 154 12:44:40 -624.028196 14.4051 BFGS: 155 12:44:40 -624.715772 14.4696 BFGS: 156 12:44:40 -625.401106 14.5265 BFGS: 157 12:44:40 -626.083945 14.5940 BFGS: 158 12:44:40 -626.766392 14.6543 BFGS: 159 12:44:40 -627.448210 14.7222 BFGS: 160 12:44:40 -628.129714 14.7875 BFGS: 161 12:44:40 -628.810942 14.8572 BFGS: 162 12:44:40 -629.491425 14.9308 BFGS: 163 12:44:40 -630.170597 15.0058 BFGS: 164 12:44:40 -630.848353 15.0842 BFGS: 165 12:44:40 -631.523291 15.1691 BFGS: 166 12:44:40 -632.193129 15.2617 BFGS: 167 12:44:40 -632.861532 15.3611 BFGS: 168 12:44:40 -633.538786 15.4480 BFGS: 169 12:44:41 -634.207685 15.5332 BFGS: 170 12:44:41 -634.869580 15.6259 BFGS: 171 12:44:41 -635.524654 15.7180 BFGS: 172 12:44:41 -636.173455 15.8129 BFGS: 173 12:44:41 -636.815558 15.9068 BFGS: 174 12:44:41 -637.458032 15.9975 BFGS: 175 12:44:41 -638.095482 16.0839 BFGS: 176 12:44:41 -638.727029 16.1687 BFGS: 177 12:44:41 -639.347216 16.2497 BFGS: 178 12:44:41 -639.946179 16.3266 BFGS: 179 12:44:41 -640.525653 16.4017 BFGS: 180 12:44:41 -641.092251 16.4763 BFGS: 181 12:44:41 -641.634492 16.5482 BFGS: 182 12:44:41 -642.154357 16.6133 BFGS: 183 12:44:41 -642.656302 16.6757 BFGS: 184 12:44:41 -643.152231 16.7381 BFGS: 185 12:44:41 -643.626536 16.7995 BFGS: 186 12:44:41 -644.073566 16.8603 BFGS: 187 12:44:41 -644.510723 16.9117 BFGS: 188 12:44:41 -644.946228 16.9659 BFGS: 189 12:44:41 -645.383658 17.0175 BFGS: 190 12:44:41 -645.797128 17.0675 BFGS: 191 12:44:41 -646.205608 17.1165 BFGS: 192 12:44:41 -646.608313 17.1657 BFGS: 193 12:44:41 -647.039093 17.2204 BFGS: 194 12:44:42 -647.572610 17.2822 BFGS: 195 12:44:42 -648.209015 17.3454 BFGS: 196 12:44:42 -648.909359 17.4001 BFGS: 197 12:44:42 -649.669594 17.4443 BFGS: 198 12:44:42 -650.454386 17.4800 BFGS: 199 12:44:42 -651.244753 17.5122 BFGS: 200 12:44:42 -652.038348 17.5552 BFGS: 201 12:44:42 -652.824069 17.5884 BFGS: 202 12:44:42 -653.587258 17.6265 BFGS: 203 12:44:42 -654.329237 17.6737 BFGS: 204 12:44:42 -655.041153 17.7193 BFGS: 205 12:44:42 -655.722776 17.7679 BFGS: 206 12:44:42 -656.331453 17.8169 BFGS: 207 12:44:42 -656.842588 17.8597 BFGS: 208 12:44:42 -657.268075 17.8986 BFGS: 209 12:44:42 -657.649397 17.9355 BFGS: 210 12:44:42 -657.995412 17.9773 BFGS: 211 12:44:42 -658.317416 18.0138 BFGS: 212 12:44:42 -658.621639 18.0444 BFGS: 213 12:44:42 -658.905305 18.0732 BFGS: 214 12:44:42 -659.177193 18.1010 BFGS: 215 12:44:42 -659.443065 18.1283 BFGS: 216 12:44:42 -659.703040 18.1561 BFGS: 217 12:44:43 -659.960564 18.1809 BFGS: 218 12:44:43 -660.207568 18.2083 BFGS: 219 12:44:43 -660.466936 18.2345 BFGS: 220 12:44:43 -660.704475 18.2604 BFGS: 221 12:44:43 -660.982480 18.2783 BFGS: 222 12:44:43 -661.239322 18.2941 BFGS: 223 12:44:43 -661.476851 18.3097 BFGS: 224 12:44:43 -661.703986 18.3282 BFGS: 225 12:44:43 -661.926587 18.3465 BFGS: 226 12:44:43 -662.145440 18.3632 BFGS: 227 12:44:43 -662.353248 18.3772 BFGS: 228 12:44:43 -662.543159 18.4003 BFGS: 229 12:44:43 -662.746097 18.4124 BFGS: 230 12:44:43 -662.952249 18.4241 BFGS: 231 12:44:43 -663.166796 18.4347 BFGS: 232 12:44:43 -663.391800 18.4450 BFGS: 233 12:44:43 -663.626683 18.4543 BFGS: 234 12:44:43 -663.871257 18.4613 BFGS: 235 12:44:44 -664.129682 18.4665 BFGS: 236 12:44:44 -664.405830 18.4691 BFGS: 237 12:44:44 -664.705324 18.4685 BFGS: 238 12:44:44 -665.033877 18.4636 BFGS: 239 12:44:44 -665.399442 18.4530 BFGS: 240 12:44:44 -665.811917 18.4348 BFGS: 241 12:44:44 -666.281645 18.4060 BFGS: 242 12:44:44 -666.822231 18.4969 BFGS: 243 12:44:44 -667.445739 18.6602 BFGS: 244 12:44:45 -668.125925 18.7983 BFGS: 245 12:44:45 -668.815606 18.8960 BFGS: 246 12:44:45 -669.513460 18.9610 BFGS: 247 12:44:45 -670.217990 18.9896 BFGS: 248 12:44:45 -670.926899 18.9870 BFGS: 249 12:44:45 -671.637385 18.9531 BFGS: 250 12:44:45 -672.348709 18.8967 BFGS: 251 12:44:45 -673.059775 18.8174 BFGS: 252 12:44:45 -673.769167 18.7171 BFGS: 253 12:44:45 -674.476264 18.5988 BFGS: 254 12:44:46 -675.179349 18.4625 BFGS: 255 12:44:46 -675.878318 18.3134 BFGS: 256 12:44:46 -676.572475 18.1541 BFGS: 257 12:44:46 -677.260930 17.9773 BFGS: 258 12:44:46 -677.943758 17.7907 BFGS: 259 12:44:46 -678.621178 17.5969 BFGS: 260 12:44:46 -679.293368 17.3979 BFGS: 261 12:44:47 -679.960788 17.1932 BFGS: 262 12:44:47 -680.623314 16.9834 BFGS: 263 12:44:47 -681.282221 16.7707 BFGS: 264 12:44:47 -681.937803 16.5581 BFGS: 265 12:44:47 -682.589720 16.3328 BFGS: 266 12:44:47 -683.239424 16.1133 BFGS: 267 12:44:47 -683.887924 15.8918 BFGS: 268 12:44:47 -684.535371 15.6721 BFGS: 269 12:44:47 -685.182797 15.4524 BFGS: 270 12:44:47 -685.830024 15.2337 BFGS: 271 12:44:48 -686.478368 15.0152 BFGS: 272 12:44:48 -687.128388 14.7990 BFGS: 273 12:44:48 -687.780884 14.5836 BFGS: 274 12:44:48 -688.435729 14.3694 BFGS: 275 12:44:48 -689.094303 14.1542 BFGS: 276 12:44:48 -689.756745 13.9379 BFGS: 277 12:44:48 -690.422226 13.7158 BFGS: 278 12:44:49 -691.093316 13.6120 BFGS: 279 12:44:49 -691.758151 13.6904 BFGS: 280 12:44:49 -692.404479 13.7805 BFGS: 281 12:44:49 -693.032027 13.8881 BFGS: 282 12:44:50 -693.639915 14.0144 BFGS: 283 12:44:50 -694.227360 14.1591 BFGS: 284 12:44:50 -694.793708 14.3242 BFGS: 285 12:44:50 -695.338362 14.5472 BFGS: 286 12:44:51 -695.861849 14.7620 BFGS: 287 12:44:51 -696.364850 14.9751 BFGS: 288 12:44:51 -696.849282 15.1887 BFGS: 289 12:44:51 -697.317601 15.4043 BFGS: 290 12:44:51 -697.773171 15.6354 BFGS: 291 12:44:52 -698.220788 15.8776 BFGS: 292 12:44:52 -698.666740 16.1520 BFGS: 293 12:44:52 -699.118373 16.4611 BFGS: 294 12:44:52 -699.587393 16.8457 BFGS: 295 12:44:53 -700.093059 17.3574 BFGS: 296 12:44:53 -700.669050 18.0875 BFGS: 297 12:44:53 -701.351502 18.9659 BFGS: 298 12:44:53 -701.980768 18.1657 BFGS: 299 12:44:53 -702.445524 15.8553 BFGS: 300 12:44:53 -702.900997 14.2992 BFGS: 301 12:44:53 -703.305977 11.7283 BFGS: 302 12:44:53 -703.762596 11.4525 BFGS: 303 12:44:54 -704.261844 11.0962 BFGS: 304 12:44:54 -704.798513 11.2236 BFGS: 305 12:44:54 -705.369646 11.5136 BFGS: 306 12:44:54 -705.954987 11.7508 BFGS: 307 12:44:54 -706.526962 11.9422 BFGS: 308 12:44:54 -707.098417 12.4278 BFGS: 309 12:44:54 -707.678260 13.2232 BFGS: 310 12:44:54 -708.269220 14.0815 BFGS: 311 12:44:55 -708.870351 14.9431 BFGS: 312 12:44:55 -709.478487 15.7922 BFGS: 313 12:44:55 -710.091698 16.5988 BFGS: 314 12:44:55 -710.702027 17.3497 BFGS: 315 12:44:55 -711.308274 18.0380 BFGS: 316 12:44:55 -711.907508 18.6525 BFGS: 317 12:44:55 -712.498553 19.1924 BFGS: 318 12:44:56 -713.079763 19.6526 BFGS: 319 12:44:56 -713.651796 20.0376 BFGS: 320 12:44:56 -714.214477 20.3398 BFGS: 321 12:44:56 -714.768697 20.5643 BFGS: 322 12:44:56 -715.314273 20.7074 BFGS: 323 12:44:56 -715.852371 20.7803 BFGS: 324 12:44:56 -716.383397 20.7797 BFGS: 325 12:44:56 -716.908171 20.7055 BFGS: 326 12:44:57 -717.428216 20.5654 BFGS: 327 12:44:57 -717.944406 20.3662 BFGS: 328 12:44:57 -718.456873 20.1100 BFGS: 329 12:44:57 -718.968343 19.8015 BFGS: 330 12:44:57 -719.476959 19.4448 BFGS: 331 12:44:57 -719.986346 19.0418 BFGS: 332 12:44:57 -720.493067 18.5965 BFGS: 333 12:44:57 -720.998828 18.1073 BFGS: 334 12:44:58 -721.497710 17.5828 BFGS: 335 12:44:58 -721.986472 17.0236 BFGS: 336 12:44:58 -722.436987 16.6202 BFGS: 337 12:44:58 -722.872862 16.3572 BFGS: 338 12:44:58 -723.239979 15.9097 BFGS: 339 12:44:58 -723.620943 15.7777 BFGS: 340 12:44:58 -723.913329 15.2867 BFGS: 341 12:44:59 -724.215353 15.0936 BFGS: 342 12:44:59 -724.479771 15.2869 BFGS: 343 12:44:59 -724.736189 15.9005 BFGS: 344 12:44:59 -724.978474 16.4298 BFGS: 345 12:44:59 -725.213253 16.8938 BFGS: 346 12:44:59 -725.440000 17.2549 BFGS: 347 12:45:00 -725.661074 17.5321 BFGS: 348 12:45:00 -725.877209 17.7293 BFGS: 349 12:45:00 -726.089672 17.8636 BFGS: 350 12:45:00 -726.299561 17.9461 BFGS: 351 12:45:00 -726.508205 17.9882 BFGS: 352 12:45:00 -726.716013 17.9946 BFGS: 353 12:45:00 -726.924197 17.9824 BFGS: 354 12:45:01 -727.133320 17.9431 BFGS: 355 12:45:01 -727.344043 17.8858 BFGS: 356 12:45:01 -727.555737 17.8138 BFGS: 357 12:45:01 -727.768910 17.7274 BFGS: 358 12:45:01 -727.983972 17.6273 BFGS: 359 12:45:02 -728.200516 17.5191 BFGS: 360 12:45:02 -728.418728 17.3959 BFGS: 361 12:45:02 -728.638477 17.2634 BFGS: 362 12:45:02 -728.859589 17.1188 BFGS: 363 12:45:02 -729.081864 16.9669 BFGS: 364 12:45:02 -729.305084 16.8051 BFGS: 365 12:45:03 -729.529620 16.6347 BFGS: 366 12:45:03 -729.754690 16.4578 BFGS: 367 12:45:03 -729.980340 16.2735 BFGS: 368 12:45:03 -730.206331 16.0816 BFGS: 369 12:45:03 -730.432581 15.8821 BFGS: 370 12:45:03 -730.658927 15.6743 BFGS: 371 12:45:03 -730.884744 15.4613 BFGS: 372 12:45:03 -731.110544 15.2403 BFGS: 373 12:45:04 -731.336191 15.0097 BFGS: 374 12:45:04 -731.561664 14.7725 BFGS: 375 12:45:04 -731.786658 14.5287 BFGS: 376 12:45:04 -732.011237 14.2805 BFGS: 377 12:45:04 -732.235574 14.0236 BFGS: 378 12:45:04 -732.459284 13.7582 BFGS: 379 12:45:04 -732.682698 13.5001 BFGS: 380 12:45:04 -732.905624 13.5594 BFGS: 381 12:45:05 -733.128144 13.6141 BFGS: 382 12:45:05 -733.350214 13.6684 BFGS: 383 12:45:05 -733.571866 13.7186 BFGS: 384 12:45:05 -733.792692 13.7672 BFGS: 385 12:45:05 -734.012843 13.8132 BFGS: 386 12:45:05 -734.232302 13.8537 BFGS: 387 12:45:05 -734.450532 13.8865 BFGS: 388 12:45:05 -734.668267 13.9238 BFGS: 389 12:45:06 -734.885337 13.9503 BFGS: 390 12:45:06 -735.101756 13.9776 BFGS: 391 12:45:06 -735.317185 13.9972 BFGS: 392 12:45:06 -735.531786 14.0138 BFGS: 393 12:45:06 -735.745379 14.0243 BFGS: 394 12:45:07 -735.957987 14.0317 BFGS: 395 12:45:07 -736.169541 14.0329 BFGS: 396 12:45:07 -736.379955 14.0306 BFGS: 397 12:45:07 -736.589153 14.0223 BFGS: 398 12:45:07 -736.797072 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9.0889 BFGS: 707 12:45:44 -829.897111 9.1679 BFGS: 708 12:45:44 -830.300813 9.4163 BFGS: 709 12:45:44 -830.713644 9.7651 BFGS: 710 12:45:44 -831.142277 10.8272 BFGS: 711 12:45:44 -831.585587 12.0160 BFGS: 712 12:45:44 -832.052323 13.2115 BFGS: 713 12:45:44 -832.549885 14.3661 BFGS: 714 12:45:45 -833.087645 15.4520 BFGS: 715 12:45:45 -833.669554 16.4409 BFGS: 716 12:45:45 -834.299835 17.2969 BFGS: 717 12:45:45 -834.966845 17.9750 BFGS: 718 12:45:45 -835.653836 18.4768 BFGS: 719 12:45:45 -836.323226 18.7625 BFGS: 720 12:45:45 -836.975069 18.8490 BFGS: 721 12:45:45 -837.561042 18.8101 BFGS: 722 12:45:46 -838.162997 18.5578 BFGS: 723 12:45:46 -838.680279 18.3672 BFGS: 724 12:45:46 -839.209734 17.9768 BFGS: 725 12:45:46 -839.748349 17.5272 BFGS: 726 12:45:46 -840.326787 16.9069 BFGS: 727 12:45:46 -840.913981 16.1874 BFGS: 728 12:45:46 -841.540351 15.0925 BFGS: 729 12:45:46 -842.036193 14.4046 BFGS: 730 12:45:46 -842.486019 14.8560 BFGS: 731 12:45:46 -842.787825 15.2307 BFGS: 732 12:45:46 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758 12:45:48 -856.703086 15.8387 BFGS: 759 12:45:48 -857.282640 17.4495 BFGS: 760 12:45:48 -857.724215 17.3709 BFGS: 761 12:45:48 -858.262315 18.6594 BFGS: 762 12:45:49 -858.797432 19.0290 BFGS: 763 12:45:49 -859.324963 19.5175 BFGS: 764 12:45:49 -859.830819 19.6166 BFGS: 765 12:45:49 -860.326141 19.8711 BFGS: 766 12:45:49 -860.809252 19.6997 BFGS: 767 12:45:49 -861.283530 19.8366 BFGS: 768 12:45:49 -861.745868 19.3886 BFGS: 769 12:45:49 -862.197655 19.4593 BFGS: 770 12:45:49 -862.635363 18.7837 BFGS: 771 12:45:50 -863.062111 18.8087 BFGS: 772 12:45:50 -863.474340 17.9919 BFGS: 773 12:45:50 -863.876342 17.9136 BFGS: 774 12:45:50 -864.266757 17.0783 BFGS: 775 12:45:50 -864.650098 16.8298 BFGS: 776 12:45:50 -865.024807 16.0431 BFGS: 777 12:45:50 -865.395665 15.6221 BFGS: 778 12:45:50 -865.763127 14.8736 BFGS: 779 12:45:50 -866.129783 14.3119 BFGS: 780 12:45:50 -866.497420 13.5700 BFGS: 781 12:45:50 -866.868685 12.8976 BFGS: 782 12:45:50 -867.242413 12.1289 BFGS: 783 12:45:51 -867.624267 11.3598 BFGS: 784 12:45:51 -868.016188 10.5180 BFGS: 785 12:45:51 -868.419472 9.6471 BFGS: 786 12:45:51 -868.835008 8.7214 BFGS: 787 12:45:51 -869.261921 7.7616 BFGS: 788 12:45:51 -869.707324 7.6703 BFGS: 789 12:45:51 -870.151602 7.9857 BFGS: 790 12:45:51 -870.598424 8.2672 BFGS: 791 12:45:51 -871.048968 8.5114 BFGS: 792 12:45:51 -871.504752 8.7225 BFGS: 793 12:45:51 -871.958980 8.8924 BFGS: 794 12:45:51 -872.426475 9.0356 BFGS: 795 12:45:51 -872.901017 9.1509 BFGS: 796 12:45:51 -873.387879 9.2446 BFGS: 797 12:45:51 -873.888014 9.3166 BFGS: 798 12:45:51 -874.410274 9.3704 BFGS: 799 12:45:51 -874.954923 9.4054 BFGS: 800 12:45:51 -875.538912 9.4091 BFGS: 801 12:45:52 -876.160795 9.3745 BFGS: 802 12:45:52 -876.826534 9.5329 BFGS: 803 12:45:52 -877.510131 9.5111 BFGS: 804 12:45:52 -878.208649 9.5893 BFGS: 805 12:45:52 -878.902818 10.2998 BFGS: 806 12:45:52 -879.611148 10.7710 BFGS: 807 12:45:52 -880.313688 10.9047 BFGS: 808 12:45:52 -881.029295 10.7115 BFGS: 809 12:45:52 -881.722653 10.1420 BFGS: 810 12:45:52 -882.419794 9.2798 BFGS: 811 12:45:52 -883.101537 8.3372 BFGS: 812 12:45:52 -883.790756 8.4055 BFGS: 813 12:45:52 -884.549439 8.0021 BFGS: 814 12:45:52 -885.337045 7.6305 BFGS: 815 12:45:52 -885.890506 7.1477 BFGS: 816 12:45:52 -886.334764 6.7098 BFGS: 817 12:45:52 -886.734086 6.2574 BFGS: 818 12:45:52 -887.098140 5.8028 BFGS: 819 12:45:52 -887.443001 5.3529 BFGS: 820 12:45:52 -887.767516 5.0872 BFGS: 821 12:45:52 -888.077455 4.8652 BFGS: 822 12:45:52 -888.371010 4.6431 BFGS: 823 12:45:52 -888.651095 4.4156 BFGS: 824 12:45:53 -888.916691 4.1817 BFGS: 825 12:45:53 -889.167432 3.9366 BFGS: 826 12:45:53 -889.403925 3.6764 BFGS: 827 12:45:53 -889.627132 3.3952 BFGS: 828 12:45:53 -889.837139 3.1367 BFGS: 829 12:45:53 -890.035001 3.0358 BFGS: 830 12:45:53 -890.223046 2.9256 BFGS: 831 12:45:53 -890.402911 2.8122 BFGS: 832 12:45:53 -890.561036 2.6820 BFGS: 833 12:45:53 -890.704441 2.6841 BFGS: 834 12:45:53 -890.842462 2.6976 BFGS: 835 12:45:53 -890.981102 2.7030 BFGS: 836 12:45:53 -891.123034 2.7740 BFGS: 837 12:45:53 -891.268908 2.7244 BFGS: 838 12:45:53 -891.410862 2.5819 BFGS: 839 12:45:53 -891.516719 2.2777 BFGS: 840 12:45:53 -891.591147 2.0701 BFGS: 841 12:45:53 -891.630400 2.0161 BFGS: 842 12:45:53 -891.654619 2.0234 BFGS: 843 12:45:54 -891.671601 1.9718 BFGS: 844 12:45:54 -891.686952 1.9688 BFGS: 845 12:45:54 -891.699393 1.9182 BFGS: 846 12:45:54 -891.710275 1.8564 BFGS: 847 12:45:54 -891.717537 1.9104 BFGS: 848 12:45:54 -891.723526 2.0108 BFGS: 849 12:45:54 -891.727115 2.0537 BFGS: 850 12:45:54 -891.729317 2.0706 BFGS: 851 12:45:54 -891.730634 2.0377 BFGS: 852 12:45:54 -891.731396 2.0147 BFGS: 853 12:45:54 -891.731861 2.0004 BFGS: 854 12:45:54 -891.732146 2.0009 BFGS: 855 12:45:54 -891.732350 2.0182 BFGS: 856 12:45:54 -891.732482 2.0332 BFGS: 857 12:45:54 -891.732576 2.0537 BFGS: 858 12:45:54 -891.732627 2.0542 BFGS: 859 12:45:54 -891.732709 2.0512 BFGS: 860 12:45:54 -891.732730 2.0510 BFGS: 861 12:45:54 -891.732781 2.0393 BFGS: 862 12:45:54 -891.732834 2.0322 BFGS: 863 12:45:54 -891.732985 2.0165 BFGS: 864 12:45:54 -891.733269 1.9993 BFGS: 865 12:45:55 -891.733945 1.9751 BFGS: 866 12:45:55 -891.735454 1.9443 BFGS: 867 12:45:55 -891.739023 1.9053 BFGS: 868 12:45:55 -891.747360 1.8626 BFGS: 869 12:45:55 -891.766767 2.0382 BFGS: 870 12:45:55 -891.809856 2.2555 BFGS: 871 12:45:55 -891.896302 2.5598 BFGS: 872 12:45:55 -892.012837 3.3300 BFGS: 873 12:45:55 -892.133145 3.9276 BFGS: 874 12:45:55 -892.213590 4.0117 BFGS: 875 12:45:55 -892.237452 3.7042 BFGS: 876 12:45:55 -892.253697 3.4414 BFGS: 877 12:45:55 -892.260309 3.4419 BFGS: 878 12:45:55 -892.265580 3.6266 BFGS: 879 12:45:55 -892.266835 3.7193 BFGS: 880 12:45:55 -892.268324 3.9692 BFGS: 881 12:45:55 -892.268606 3.9888 BFGS: 882 12:45:55 -892.270946 4.0906 BFGS: 883 12:45:55 -892.275116 4.1855 BFGS: 884 12:45:55 -892.286755 4.3251 BFGS: 885 12:45:55 -892.314437 4.4801 BFGS: 886 12:45:55 -892.383361 4.6174 BFGS: 887 12:45:55 -892.471336 4.6105 BFGS: 888 12:45:55 -892.569585 4.5211 BFGS: 889 12:45:56 -892.673844 4.4001 BFGS: 890 12:45:56 -892.784705 4.3815 BFGS: 891 12:45:56 -892.899367 4.3425 BFGS: 892 12:45:56 -893.015962 4.2561 BFGS: 893 12:45:56 -893.131558 4.1360 BFGS: 894 12:45:56 -893.245692 3.9867 BFGS: 895 12:45:56 -893.359138 3.8031 BFGS: 896 12:45:56 -893.469115 3.5920 BFGS: 897 12:45:56 -893.574321 3.3569 BFGS: 898 12:45:56 -893.673468 3.1022 BFGS: 899 12:45:56 -893.765488 2.8319 BFGS: 900 12:45:56 -893.849486 2.5501 BFGS: 901 12:45:56 -893.924824 2.2616 BFGS: 902 12:45:56 -893.990552 1.9666 BFGS: 903 12:45:56 -894.047256 1.6814 BFGS: 904 12:45:56 -894.094150 1.3962 BFGS: 905 12:45:56 -894.131456 1.1204 BFGS: 906 12:45:56 -894.159012 0.8799 BFGS: 907 12:45:56 -894.177572 0.8017 BFGS: 908 12:45:56 -894.187291 0.9007 BFGS: 909 12:45:56 -894.189297 1.0006 BFGS: 910 12:45:56 -894.189541 1.0481 BFGS: 911 12:45:56 -894.189751 1.1395 BFGS: 912 12:45:56 -894.189798 1.1340 BFGS: 913 12:45:57 -894.189847 1.1584 BFGS: 914 12:45:57 -894.189870 1.1607 BFGS: 915 12:45:57 -894.189997 1.1655 BFGS: 916 12:45:57 -894.190255 1.1936 BFGS: 917 12:45:57 -894.190853 1.2189 BFGS: 918 12:45:57 -894.192295 1.3020 BFGS: 919 12:45:57 -894.195803 1.3884 BFGS: 920 12:45:57 -894.204472 1.6022 BFGS: 921 12:45:57 -894.226065 1.7936 BFGS: 922 12:45:57 -894.251980 1.9351 BFGS: 923 12:45:57 -894.279272 1.9250 BFGS: 924 12:45:57 -894.307700 1.8839 BFGS: 925 12:45:57 -894.336524 1.8015 BFGS: 926 12:45:57 -894.367445 1.9024 BFGS: 927 12:45:57 -894.403424 1.7338 BFGS: 928 12:45:57 -894.439228 1.7150 BFGS: 929 12:45:57 -894.475361 1.6887 BFGS: 930 12:45:57 -894.511774 1.7881 BFGS: 931 12:45:57 -894.548755 1.9166 BFGS: 932 12:45:57 -894.586112 2.0476 BFGS: 933 12:45:57 -894.624275 2.5686 BFGS: 934 12:45:57 -894.663184 3.2040 BFGS: 935 12:45:57 -894.702483 3.8767 BFGS: 936 12:45:58 -894.742583 4.5744 BFGS: 937 12:45:58 -894.783669 5.2655 BFGS: 938 12:45:58 -894.824984 5.9561 BFGS: 939 12:45:58 -894.866653 6.6251 BFGS: 940 12:45:58 -894.908173 7.2628 BFGS: 941 12:45:58 -894.948873 7.8496 BFGS: 942 12:45:58 -894.987645 8.4295 BFGS: 943 12:45:58 -895.026081 8.9296 BFGS: 944 12:45:58 -895.062651 9.4037 BFGS: 945 12:45:58 -895.098762 9.7994 BFGS: 946 12:45:58 -895.134194 10.1456 BFGS: 947 12:45:58 -895.169439 10.4377 BFGS: 948 12:45:58 -895.206208 10.6619 BFGS: 949 12:45:58 -895.243808 10.8600 BFGS: 950 12:45:58 -895.284957 10.9587 BFGS: 951 12:45:58 -895.327380 11.0857 BFGS: 952 12:45:58 -895.373421 11.1103 BFGS: 953 12:45:58 -895.420678 11.1737 BFGS: 954 12:45:58 -895.473250 11.0910 BFGS: 955 12:45:58 -895.524439 11.1575 BFGS: 956 12:45:58 -895.585914 10.9190 BFGS: 957 12:45:58 -895.640693 10.9742 BFGS: 958 12:45:58 -895.705180 10.7653 BFGS: 959 12:45:58 -895.769001 10.6582 BFGS: 960 12:45:59 -895.838499 10.4314 BFGS: 961 12:45:59 -895.907536 10.2779 BFGS: 962 12:45:59 -895.983454 9.9706 BFGS: 963 12:45:59 -896.058976 9.7446 BFGS: 964 12:45:59 -896.140367 9.3828 BFGS: 965 12:45:59 -896.218572 9.1555 BFGS: 966 12:45:59 -896.306141 8.6830 BFGS: 967 12:45:59 -896.387252 8.4408 BFGS: 968 12:45:59 -896.478517 7.8773 BFGS: 969 12:45:59 -896.561380 7.6134 BFGS: 970 12:45:59 -896.652343 7.0258 BFGS: 971 12:45:59 -896.735837 6.7161 BFGS: 972 12:45:59 -896.826938 6.0451 BFGS: 973 12:45:59 -896.907094 5.7492 BFGS: 974 12:45:59 -896.994610 5.0163 BFGS: 975 12:45:59 -897.071191 4.6616 BFGS: 976 12:45:59 -897.153327 3.8666 BFGS: 977 12:45:59 -897.219871 3.5102 BFGS: 978 12:45:59 -897.292157 2.6027 BFGS: 979 12:45:59 -897.343505 2.2490 BFGS: 980 12:45:59 -897.396490 1.3240 BFGS: 981 12:45:59 -897.426114 0.9380 BFGS: 982 12:45:59 -897.443274 1.0710 BFGS: 983 12:45:59 -897.446210 0.3208 BFGS: 984 12:46:00 -897.448801 0.2482 BFGS: 985 12:46:00 -897.450769 0.2362 BFGS: 986 12:46:00 -897.451272 0.1320 BFGS: 987 12:46:00 -897.451345 0.0280 BFGS: 988 12:46:00 -897.451357 0.0175 BFGS: 989 12:46:00 -897.451360 0.0083 BFGS: 990 12:46:00 -897.451361 0.0020 BFGS: 991 12:46:00 -897.451361 0.0012 BFGS: 992 12:46:00 -897.451361 0.0008 BFGS: 993 12:46:00 -897.451361 0.0003 BFGS: 994 12:46:00 -897.451361 0.0002 BFGS: 995 12:46:00 -897.451361 0.0001 BFGS: 996 12:46:00 -897.451361 0.0000 BFGS: 997 12:46:00 -897.451361 0.0000 BFGS: 998 12:46:00 -897.451361 0.0000 BFGS: 999 12:46:00 -897.451361 0.0000 BFGS: 1000 12:46:00 -897.451361 0.0000 BFGS: 1001 12:46:00 -897.451361 0.0000 BFGS: 1002 12:46:00 -897.451361 0.0000 BFGS: 1003 12:46:00 -897.451361 0.0000 BFGS: 1004 12:46:00 -897.451361 0.0000 Minimization converged after 1004 steps. Maximum force component: 9.198091278873542e-09 eV/Angstrom Maximum stress component: 1.9873828224350978e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 2.35541285e-17] [4.80280703e-01 8.71134018e-32 9.45134376e-01] [5.19719297e-01 0.00000000e+00 5.48656244e-02] [9.80280703e-01 5.00000000e-01 9.45134376e-01] [1.97192975e-02 5.00000000e-01 5.48656244e-02] [8.58776122e-02 1.52448453e-31 7.13998481e-02] [9.14122388e-01 0.00000000e+00 9.28600152e-01] [5.85877612e-01 5.00000000e-01 7.13998481e-02] [4.14122388e-01 5.00000000e-01 9.28600152e-01] [9.53494976e-01 2.63632663e-32 1.27085929e-01] [4.65050240e-02 0.00000000e+00 8.72914071e-01] [4.53494976e-01 5.00000000e-01 1.27085929e-01] [5.46505024e-01 5.00000000e-01 8.72914071e-01] [4.09235513e-01 0.00000000e+00 4.63497917e-01] [5.90764487e-01 6.41888224e-32 5.36502083e-01] [9.09235513e-01 5.00000000e-01 4.63497917e-01] [9.07644867e-02 5.00000000e-01 5.36502083e-01] [4.56359673e-01 0.00000000e+00 5.60854570e-01] [5.43640327e-01 2.75094953e-32 4.39145430e-01] [9.56359673e-01 5.00000000e-01 5.60854570e-01] [4.36403267e-02 5.00000000e-01 4.39145430e-01] [9.39319105e-01 0.00000000e+00 4.98155227e-01] [6.06808950e-02 0.00000000e+00 5.01844773e-01] [4.39319105e-01 5.00000000e-01 4.98155227e-01] [5.60680895e-01 5.00000000e-01 5.01844773e-01] [2.43881610e-01 0.00000000e+00 8.83327881e-01] [7.56118390e-01 0.00000000e+00 1.16672119e-01] [7.43881610e-01 5.00000000e-01 8.83327881e-01] [2.56118390e-01 5.00000000e-01 1.16672119e-01] [2.54809234e-01 0.00000000e+00 3.71606108e-01] [7.45190766e-01 0.00000000e+00 6.28393892e-01] [7.54809234e-01 5.00000000e-01 3.71606108e-01] [2.45190766e-01 5.00000000e-01 6.28393892e-01] [1.65709758e-02 0.00000000e+00 2.92332070e-01] [9.83429024e-01 0.00000000e+00 7.07667930e-01] [5.16570976e-01 5.00000000e-01 2.92332070e-01] [4.83429024e-01 5.00000000e-01 7.07667930e-01]] cellpar = Cell([[10.186542890093945, -8.226271908107506e-17, -0.029733085695427847], [4.313111589735528e-17, 2.6883702904189195, 4.736455352329562e-17], [3.426866808925575, 1.80225304565385e-16, 9.932529157293864]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.14653954e-10 -1.53785789e-27 -2.96133438e-11] [-1.14653954e-10 1.53812298e-27 2.96133438e-11] [ 1.14653954e-10 -1.53812298e-27 -2.96133438e-11] [-1.14653954e-10 1.53812298e-27 2.96133438e-11] [-3.18880728e-09 7.72780122e-27 -8.52652701e-10] [ 3.18880728e-09 -7.72786750e-27 8.52652701e-10] [-3.18880728e-09 7.72780122e-27 -8.52652701e-10] [ 3.18880728e-09 -7.72786750e-27 8.52652701e-10] [ 1.19660643e-09 -1.26822390e-25 -5.60647901e-09] [-1.19660643e-09 1.26822390e-25 5.60647901e-09] [ 1.19660643e-09 -1.26822390e-25 -5.60647901e-09] [-1.19660643e-09 1.26822390e-25 5.60647901e-09] [-9.19809128e-09 1.01096737e-25 1.30930833e-09] [ 9.19809128e-09 -1.01096737e-25 -1.30930833e-09] [-9.19809128e-09 1.01096737e-25 1.30930833e-09] [ 9.19809128e-09 -1.01096737e-25 -1.30930833e-09] [-8.46823544e-09 1.15238275e-25 2.26535487e-09] [ 8.46823544e-09 -1.15238275e-25 -2.26535487e-09] [-8.46823544e-09 1.15238275e-25 2.26535487e-09] [ 8.46823544e-09 -1.15238275e-25 -2.26535487e-09] [ 1.82794052e-09 -1.25877930e-25 -5.31932861e-09] [-1.82794052e-09 1.25877930e-25 5.31932861e-09] [ 1.82794052e-09 -1.25877930e-25 -5.31932861e-09] [-1.82794052e-09 1.25877930e-25 5.31932861e-09] [-1.28189412e-09 4.00041635e-26 1.42180231e-09] [ 1.28189412e-09 -4.00038984e-26 -1.42180231e-09] [-1.28189412e-09 4.00040309e-26 1.42180231e-09] [ 1.28189412e-09 -4.00038984e-26 -1.42180231e-09] [ 4.22150978e-11 -7.63210876e-26 -3.63377472e-09] [-4.22150978e-11 7.63209551e-26 3.63377472e-09] [ 4.22150978e-11 -7.63210545e-26 -3.63377472e-09] [-4.22150978e-11 7.63209551e-26 3.63377472e-09] [ 2.15553317e-10 1.30362411e-25 6.31704003e-09] [-2.15553317e-10 -1.30362411e-25 -6.31704003e-09] [ 2.15553317e-10 1.30362411e-25 6.31704003e-09] [-2.15553317e-10 -1.30362411e-25 -6.31704003e-09]] stress = [-1.73977689e-10 -1.98738282e-10 9.12834759e-11 -1.25714404e-27 6.71222995e-11 2.42091128e-27] energy per atom = -23.61714107527498 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0