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 14:16:37 314.139337 499.995865 BFGS: 1 14:16:38 50.794768 227.896045 BFGS: 2 14:16:39 9.971745 243.167273 BFGS: 3 14:16:39 -12.507138 217.593486 BFGS: 4 14:16:40 -31.681632 206.532191 BFGS: 5 14:16:40 -48.698832 196.531427 BFGS: 6 14:16:41 -62.186671 188.982878 BFGS: 7 14:16:41 -75.928904 180.848032 BFGS: 8 14:16:42 -89.542624 172.424564 BFGS: 9 14:16:42 -102.839065 164.064764 BFGS: 10 14:16:43 -116.007418 156.930784 BFGS: 11 14:16:43 -128.531950 150.256767 BFGS: 12 14:16:44 -141.405872 144.168408 BFGS: 13 14:16:45 -154.319823 138.305218 BFGS: 14 14:16:45 -167.210599 132.487115 BFGS: 15 14:16:46 -179.931447 126.814511 BFGS: 16 14:16:46 -192.242084 121.221283 BFGS: 17 14:16:47 -204.100277 115.904770 BFGS: 18 14:16:47 -215.336681 110.824551 BFGS: 19 14:16:48 -226.265507 106.075996 BFGS: 20 14:16:48 -237.175213 101.484626 BFGS: 21 14:16:49 -248.163726 97.013099 BFGS: 22 14:16:49 -259.327586 92.590742 BFGS: 23 14:16:50 -270.797648 88.151611 BFGS: 24 14:16:50 -282.755493 83.614839 BFGS: 25 14:16:51 -295.434129 78.880541 BFGS: 26 14:16:51 -309.154467 73.815616 BFGS: 27 14:16:52 -324.348950 68.217486 BFGS: 28 14:16:52 -341.674658 61.786631 BFGS: 29 14:16:52 -358.782499 55.267569 BFGS: 30 14:16:53 -373.701232 49.343798 BFGS: 31 14:16:53 -387.396625 43.551135 BFGS: 32 14:16:54 -399.029969 38.436665 BFGS: 33 14:16:54 -409.249687 33.668081 BFGS: 34 14:16:55 -417.822710 29.651007 BFGS: 35 14:16:55 -425.619181 25.874640 BFGS: 36 14:16:56 -432.352612 22.692916 BFGS: 37 14:16:56 -438.526043 19.803315 BFGS: 38 14:16:57 -444.119395 17.325326 BFGS: 39 14:16:57 -449.343244 15.167599 BFGS: 40 14:16:58 -454.280252 13.358319 BFGS: 41 14:16:58 -459.043802 11.867912 BFGS: 42 14:16:59 -463.719045 10.878637 BFGS: 43 14:16:59 -468.385735 10.435635 BFGS: 44 14:16:59 -473.139189 10.144017 BFGS: 45 14:17:00 -478.235557 9.987650 BFGS: 46 14:17:00 -483.575016 9.984646 BFGS: 47 14:17:01 -488.399965 10.144041 BFGS: 48 14:17:01 -492.933103 11.700434 BFGS: 49 14:17:02 -496.962611 14.251785 BFGS: 50 14:17:02 -500.710939 15.991245 BFGS: 51 14:17:03 -504.172781 16.800354 BFGS: 52 14:17:03 -507.263075 17.085384 BFGS: 53 14:17:04 -510.052695 16.679868 BFGS: 54 14:17:04 -512.704453 16.469008 BFGS: 55 14:17:05 -515.239843 16.262916 BFGS: 56 14:17:05 -517.783071 16.193044 BFGS: 57 14:17:06 -520.120386 16.333426 BFGS: 58 14:17:06 -522.297327 12.508422 BFGS: 59 14:17:07 -524.165369 12.596831 BFGS: 60 14:17:07 -525.904782 12.657937 BFGS: 61 14:17:08 -527.580577 12.708940 BFGS: 62 14:17:08 -529.237867 12.758193 BFGS: 63 14:17:09 -530.891754 12.800249 BFGS: 64 14:17:09 -532.555265 12.841540 BFGS: 65 14:17:10 -534.232875 12.874146 BFGS: 66 14:17:10 -535.956783 12.913492 BFGS: 67 14:17:11 -537.774422 12.953145 BFGS: 68 14:17:11 -539.798560 13.001517 BFGS: 69 14:17:12 -542.183815 13.071205 BFGS: 70 14:17:12 -544.318205 13.100390 BFGS: 71 14:17:13 -546.110023 13.091589 BFGS: 72 14:17:13 -547.953243 13.097336 BFGS: 73 14:17:14 -549.776692 13.074112 BFGS: 74 14:17:14 -551.506523 13.048729 BFGS: 75 14:17:15 -553.209021 13.010399 BFGS: 76 14:17:15 -554.804350 12.971311 BFGS: 77 14:17:16 -556.352769 12.916189 BFGS: 78 14:17:16 -557.800855 12.868689 BFGS: 79 14:17:17 -559.201118 12.815367 BFGS: 80 14:17:18 -560.523146 12.762339 BFGS: 81 14:17:18 -561.804710 12.705497 BFGS: 82 14:17:19 -563.029833 12.653469 BFGS: 83 14:17:19 -564.222218 12.604932 BFGS: 84 14:17:20 -565.371712 12.557867 BFGS: 85 14:17:20 -566.494936 12.511317 BFGS: 86 14:17:21 -567.585974 12.472503 BFGS: 87 14:17:21 -568.654478 12.433953 BFGS: 88 14:17:22 -569.697262 12.398970 BFGS: 89 14:17:22 -570.719702 12.371307 BFGS: 90 14:17:23 -571.720404 12.344862 BFGS: 91 14:17:23 -572.703997 12.330362 BFGS: 92 14:17:24 -573.669041 12.312957 BFGS: 93 14:17:24 -574.620281 12.308435 BFGS: 94 14:17:25 -575.556252 12.303945 BFGS: 95 14:17:25 -576.480361 12.298994 BFGS: 96 14:17:26 -577.393400 12.298258 BFGS: 97 14:17:26 -578.298522 12.302806 BFGS: 98 14:17:27 -579.196083 12.311789 BFGS: 99 14:17:27 -580.088722 12.323992 BFGS: 100 14:17:28 -580.977947 12.338050 BFGS: 101 14:17:28 -581.867796 12.355434 BFGS: 102 14:17:29 -582.760989 12.380095 BFGS: 103 14:17:29 -583.663770 12.405177 BFGS: 104 14:17:30 -584.585824 12.435078 BFGS: 105 14:17:30 -585.536824 12.469488 BFGS: 106 14:17:31 -586.478128 12.498837 BFGS: 107 14:17:31 -587.422289 12.534592 BFGS: 108 14:17:32 -588.372438 12.568852 BFGS: 109 14:17:32 -589.310245 12.599608 BFGS: 110 14:17:33 -590.242212 12.628036 BFGS: 111 14:17:33 -591.158294 12.651898 BFGS: 112 14:17:34 -592.066267 12.681539 BFGS: 113 14:17:34 -592.958924 12.702273 BFGS: 114 14:17:35 -593.843808 12.734267 BFGS: 115 14:17:35 -594.714240 12.862150 BFGS: 116 14:17:36 -595.577019 12.903636 BFGS: 117 14:17:36 -596.428186 13.018832 BFGS: 118 14:17:37 -597.272126 13.050202 BFGS: 119 14:17:37 -598.105088 13.134396 BFGS: 120 14:17:38 -598.931606 13.154947 BFGS: 121 14:17:38 -599.748607 13.204107 BFGS: 122 14:17:39 -600.559927 13.202351 BFGS: 123 14:17:40 -601.363039 13.215677 BFGS: 124 14:17:40 -602.161327 13.192792 BFGS: 125 14:17:41 -602.952414 13.174005 BFGS: 126 14:17:41 -603.739941 13.119720 BFGS: 127 14:17:42 -604.520359 13.129859 BFGS: 128 14:17:43 -605.298898 13.293906 BFGS: 129 14:17:43 -606.068192 13.413295 BFGS: 130 14:17:44 -606.837763 13.553880 BFGS: 131 14:17:45 -607.596438 13.641703 BFGS: 132 14:17:45 -608.357308 13.753339 BFGS: 133 14:17:46 -609.105670 13.810699 BFGS: 134 14:17:46 -609.858937 13.898982 BFGS: 135 14:17:47 -610.597809 13.929865 BFGS: 136 14:17:48 -611.339723 13.986173 BFGS: 137 14:17:48 -612.069991 14.003362 BFGS: 138 14:17:49 -612.807149 14.038414 BFGS: 139 14:17:50 -613.530181 14.025803 BFGS: 140 14:17:50 -614.251505 14.023056 BFGS: 141 14:17:51 -614.969688 14.001348 BFGS: 142 14:17:52 -615.684710 13.973100 BFGS: 143 14:17:52 -616.395529 13.926170 BFGS: 144 14:17:53 -617.103305 13.875635 BFGS: 145 14:17:54 -617.803994 13.832936 BFGS: 146 14:17:54 -618.512365 13.892080 BFGS: 147 14:17:55 -619.209338 13.957022 BFGS: 148 14:17:55 -619.896013 14.019799 BFGS: 149 14:17:56 -620.598353 14.087361 BFGS: 150 14:17:57 -621.292145 14.142617 BFGS: 151 14:17:57 -621.979163 14.204051 BFGS: 152 14:17:58 -622.659951 14.269338 BFGS: 153 14:17:58 -623.330188 14.343056 BFGS: 154 14:17:59 -624.028301 14.405077 BFGS: 155 14:18:00 -624.715949 14.469436 BFGS: 156 14:18:00 -625.401364 14.526282 BFGS: 157 14:18:01 -626.084316 14.593645 BFGS: 158 14:18:01 -626.766913 14.653693 BFGS: 159 14:18:02 -627.448935 14.721371 BFGS: 160 14:18:03 -628.130701 14.786318 BFGS: 161 14:18:03 -628.812276 14.855514 BFGS: 162 14:18:04 -629.493227 14.928467 BFGS: 163 14:18:04 -630.173087 15.002274 BFGS: 164 14:18:05 -630.851885 15.079136 BFGS: 165 14:18:05 -631.528557 15.161115 BFGS: 166 14:18:06 -632.201255 15.249101 BFGS: 167 14:18:07 -632.868373 15.348347 BFGS: 168 14:18:07 -633.550669 15.431686 BFGS: 169 14:18:08 -634.227135 15.510331 BFGS: 170 14:18:08 -634.901010 15.593211 BFGS: 171 14:18:09 -635.573734 15.673598 BFGS: 172 14:18:09 -636.244153 15.752295 BFGS: 173 14:18:10 -636.914179 15.827897 BFGS: 174 14:18:11 -637.581125 15.909189 BFGS: 175 14:18:11 -638.248117 15.984477 BFGS: 176 14:18:12 -638.912684 16.061592 BFGS: 177 14:18:12 -639.576782 16.135037 BFGS: 178 14:18:13 -640.238645 16.210378 BFGS: 179 14:18:14 -640.899924 16.283999 BFGS: 180 14:18:14 -641.559345 16.364917 BFGS: 181 14:18:15 -642.217632 16.437435 BFGS: 182 14:18:15 -642.875178 16.515911 BFGS: 183 14:18:16 -643.531488 16.592483 BFGS: 184 14:18:16 -644.186483 16.661588 BFGS: 185 14:18:17 -644.840513 16.733574 BFGS: 186 14:18:18 -645.493651 16.802447 BFGS: 187 14:18:18 -646.148292 16.873792 BFGS: 188 14:18:19 -646.805661 16.940111 BFGS: 189 14:18:20 -647.466136 17.005211 BFGS: 190 14:18:20 -648.132821 17.068018 BFGS: 191 14:18:21 -648.806889 17.129970 BFGS: 192 14:18:22 -649.489929 17.185571 BFGS: 193 14:18:22 -650.182804 17.239112 BFGS: 194 14:18:23 -650.887087 17.292688 BFGS: 195 14:18:23 -651.600827 17.344732 BFGS: 196 14:18:24 -652.321579 17.393524 BFGS: 197 14:18:25 -653.047579 17.445906 BFGS: 198 14:18:25 -653.778641 17.489560 BFGS: 199 14:18:26 -654.518214 17.600034 BFGS: 200 14:18:26 -655.271509 17.764659 BFGS: 201 14:18:27 -656.038615 17.910500 BFGS: 202 14:18:28 -656.818381 18.026757 BFGS: 203 14:18:28 -657.609160 18.099114 BFGS: 204 14:18:29 -658.408401 18.115577 BFGS: 205 14:18:29 -659.215052 18.064603 BFGS: 206 14:18:30 -659.912620 18.074930 BFGS: 207 14:18:31 -660.470953 18.158082 BFGS: 208 14:18:31 -660.935845 18.222843 BFGS: 209 14:18:32 -661.331576 18.277461 BFGS: 210 14:18:33 -661.672658 18.323328 BFGS: 211 14:18:34 -661.977029 18.362240 BFGS: 212 14:18:35 -662.257992 18.394890 BFGS: 213 14:18:36 -662.514737 18.431404 BFGS: 214 14:18:36 -662.774213 18.459459 BFGS: 215 14:18:37 -663.785948 18.536913 BFGS: 216 14:18:38 -664.060505 18.556613 BFGS: 217 14:18:39 -664.327998 18.559476 BFGS: 218 14:18:40 -664.590675 18.558605 BFGS: 219 14:18:41 -664.850650 18.556711 BFGS: 220 14:18:41 -665.109200 18.553095 BFGS: 221 14:18:42 -665.366992 18.549559 BFGS: 222 14:18:43 -665.620966 18.537248 BFGS: 223 14:18:44 -665.872424 18.523407 BFGS: 224 14:18:44 -666.121938 18.507767 BFGS: 225 14:18:45 -666.369738 18.490769 BFGS: 226 14:18:46 -666.616191 18.550294 BFGS: 227 14:18:47 -666.863078 18.662989 BFGS: 228 14:18:47 -667.111601 18.780688 BFGS: 229 14:18:48 -667.362946 18.900066 BFGS: 230 14:18:49 -667.618027 19.018884 BFGS: 231 14:18:50 -667.877165 19.138132 BFGS: 232 14:18:51 -668.140847 19.256896 BFGS: 233 14:18:51 -668.409625 19.375219 BFGS: 234 14:18:52 -668.683863 19.491467 BFGS: 235 14:18:53 -668.964677 19.607290 BFGS: 236 14:18:54 -669.253740 19.719313 BFGS: 237 14:18:54 -669.551249 19.826780 BFGS: 238 14:18:55 -669.860335 19.929734 BFGS: 239 14:18:56 -670.184130 20.019068 BFGS: 240 14:18:57 -670.525694 20.100476 BFGS: 241 14:18:57 -670.892408 20.158948 BFGS: 242 14:18:58 -671.294740 20.186137 BFGS: 243 14:18:59 -671.752914 20.156782 BFGS: 244 14:18:59 -672.269238 20.059527 BFGS: 245 14:19:00 -672.806151 19.923859 BFGS: 246 14:19:01 -673.344102 19.769623 BFGS: 247 14:19:02 -673.910901 19.611904 BFGS: 248 14:19:03 -674.475097 19.494050 BFGS: 249 14:19:04 -675.066255 19.376071 BFGS: 250 14:19:04 -675.658762 19.333057 BFGS: 251 14:19:05 -676.266764 19.299035 BFGS: 252 14:19:06 -676.876956 19.328804 BFGS: 253 14:19:07 -677.492997 19.372432 BFGS: 254 14:19:08 -678.108650 19.459141 BFGS: 255 14:19:08 -678.724789 19.561316 BFGS: 256 14:19:09 -679.338808 19.688108 BFGS: 257 14:19:10 -679.950904 19.828901 BFGS: 258 14:19:11 -680.560706 19.983757 BFGS: 259 14:19:11 -681.168701 20.147432 BFGS: 260 14:19:12 -681.775661 20.319137 BFGS: 261 14:19:13 -682.382082 20.495361 BFGS: 262 14:19:14 -682.989073 20.674590 BFGS: 263 14:19:15 -683.597273 20.855021 BFGS: 264 14:19:15 -684.207616 21.034797 BFGS: 265 14:19:16 -684.821000 21.212304 BFGS: 266 14:19:17 -685.437377 21.384952 BFGS: 267 14:19:18 -686.058337 21.554884 BFGS: 268 14:19:18 -686.684527 21.716866 BFGS: 269 14:19:19 -687.315903 21.870341 BFGS: 270 14:19:20 -687.953585 22.014451 BFGS: 271 14:19:21 -688.598653 22.149340 BFGS: 272 14:19:22 -689.250791 22.272522 BFGS: 273 14:19:22 -689.911370 22.382259 BFGS: 274 14:19:23 -690.581477 22.478533 BFGS: 275 14:19:24 -691.261976 22.558865 BFGS: 276 14:19:24 -691.953251 22.622854 BFGS: 277 14:19:25 -692.657031 22.669176 BFGS: 278 14:19:26 -693.375037 22.696325 BFGS: 279 14:19:27 -694.108612 22.704674 BFGS: 280 14:19:27 -694.860967 22.690858 BFGS: 281 14:19:28 -695.635110 22.653108 BFGS: 282 14:19:29 -696.435501 22.590408 BFGS: 283 14:19:30 -697.268487 22.500947 BFGS: 284 14:19:31 -698.141317 22.383941 BFGS: 285 14:19:31 -699.062852 22.233744 BFGS: 286 14:19:32 -700.045216 22.045352 BFGS: 287 14:19:33 -701.090226 21.818165 BFGS: 288 14:19:33 -702.126230 21.560884 BFGS: 289 14:19:34 -703.146586 21.260186 BFGS: 290 14:19:35 -704.126056 20.873645 BFGS: 291 14:19:36 -705.031810 20.345940 BFGS: 292 14:19:36 -705.917968 19.692610 BFGS: 293 14:19:37 -706.767744 19.099234 BFGS: 294 14:19:38 -707.616731 18.321816 BFGS: 295 14:19:38 -708.660580 17.671672 BFGS: 296 14:19:39 -709.662692 16.717632 BFGS: 297 14:19:40 -710.599103 15.734957 BFGS: 298 14:19:40 -711.454256 14.740958 BFGS: 299 14:19:41 -712.203162 13.786380 BFGS: 300 14:19:42 -712.863972 12.857356 BFGS: 301 14:19:42 -713.444185 11.996985 BFGS: 302 14:19:43 -713.962450 11.894432 BFGS: 303 14:19:44 -714.428787 11.842044 BFGS: 304 14:19:44 -714.852525 11.760417 BFGS: 305 14:19:45 -715.240273 11.674779 BFGS: 306 14:19:46 -715.597566 11.588875 BFGS: 307 14:19:46 -715.929415 11.507842 BFGS: 308 14:19:47 -716.240513 11.430146 BFGS: 309 14:19:48 -716.535074 11.354089 BFGS: 310 14:19:49 -716.816729 11.275851 BFGS: 311 14:19:50 -717.088466 11.198211 BFGS: 312 14:19:50 -717.352768 11.119524 BFGS: 313 14:19:51 -717.611627 11.042431 BFGS: 314 14:19:52 -717.866254 10.959940 BFGS: 315 14:19:53 -718.118099 10.878156 BFGS: 316 14:19:53 -718.367991 10.796304 BFGS: 317 14:19:54 -718.616521 10.714594 BFGS: 318 14:19:55 -718.864162 10.633391 BFGS: 319 14:19:56 -719.111147 10.553435 BFGS: 320 14:19:56 -719.357689 10.474712 BFGS: 321 14:19:57 -719.604014 10.399631 BFGS: 322 14:19:58 -719.850163 10.316833 BFGS: 323 14:19:58 -720.096067 10.240758 BFGS: 324 14:19:59 -720.341781 10.167193 BFGS: 325 14:20:00 -720.587251 10.096229 BFGS: 326 14:20:01 -720.832528 10.028092 BFGS: 327 14:20:01 -721.077482 9.961718 BFGS: 328 14:20:02 -721.322145 9.898736 BFGS: 329 14:20:03 -721.566229 9.837955 BFGS: 330 14:20:03 -721.809830 9.781313 BFGS: 331 14:20:04 -722.052921 9.727322 BFGS: 332 14:20:05 -722.295285 9.675871 BFGS: 333 14:20:06 -722.536852 9.628059 BFGS: 334 14:20:07 -722.777446 9.583368 BFGS: 335 14:20:08 -723.016970 9.542300 BFGS: 336 14:20:08 -723.255404 9.504711 BFGS: 337 14:20:09 -723.492646 9.471004 BFGS: 338 14:20:10 -723.728668 9.440772 BFGS: 339 14:20:11 -723.963136 9.414729 BFGS: 340 14:20:11 -724.196258 9.390789 BFGS: 341 14:20:12 -724.427598 9.373187 BFGS: 342 14:20:13 -724.657059 9.349478 BFGS: 343 14:20:14 -724.884372 9.337779 BFGS: 344 14:20:14 -725.109779 9.328931 BFGS: 345 14:20:15 -725.333186 9.323216 BFGS: 346 14:20:16 -725.554500 9.320759 BFGS: 347 14:20:16 -725.773678 9.321266 BFGS: 348 14:20:17 -725.990529 9.323664 BFGS: 349 14:20:18 -726.205094 9.329361 BFGS: 350 14:20:18 -726.417391 9.337357 BFGS: 351 14:20:19 -726.627442 9.347243 BFGS: 352 14:20:19 -726.835295 9.358521 BFGS: 353 14:20:20 -727.041027 9.370758 BFGS: 354 14:20:21 -727.244737 9.383459 BFGS: 355 14:20:21 -727.446571 9.396124 BFGS: 356 14:20:22 -727.646589 9.440561 BFGS: 357 14:20:23 -727.844991 9.489157 BFGS: 358 14:20:23 -728.041926 9.539874 BFGS: 359 14:20:24 -728.237545 9.592357 BFGS: 360 14:20:25 -728.432069 9.640885 BFGS: 361 14:20:25 -728.625238 9.697082 BFGS: 362 14:20:26 -728.817534 9.753453 BFGS: 363 14:20:27 -729.009036 9.810514 BFGS: 364 14:20:27 -729.199832 9.867832 BFGS: 365 14:20:28 -729.390017 9.929493 BFGS: 366 14:20:29 -729.579544 9.991042 BFGS: 367 14:20:29 -729.768562 10.041953 BFGS: 368 14:20:30 -729.956702 10.097367 BFGS: 369 14:20:31 -730.144554 10.151917 BFGS: 370 14:20:31 -730.332173 10.205306 BFGS: 371 14:20:32 -730.519567 10.257539 BFGS: 372 14:20:33 -730.707023 10.308183 BFGS: 373 14:20:33 -730.894084 10.357971 BFGS: 374 14:20:34 -731.080870 10.404643 BFGS: 375 14:20:35 -731.267659 10.450986 BFGS: 376 14:20:35 -731.454503 10.494795 BFGS: 377 14:20:36 -731.641549 10.536695 BFGS: 378 14:20:37 -731.828616 10.575501 BFGS: 379 14:20:37 -732.015836 10.612960 BFGS: 380 14:20:38 -732.203205 10.647222 BFGS: 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-883.837154 38.121194 BFGS: 1210 14:28:38 -884.020858 37.834203 BFGS: 1211 14:28:38 -884.210373 37.588170 BFGS: 1212 14:28:39 -884.426246 37.303031 BFGS: 1213 14:28:39 -884.683274 36.986823 BFGS: 1214 14:28:40 -884.997848 36.581030 BFGS: 1215 14:28:40 -885.379789 36.118217 BFGS: 1216 14:28:41 -885.838789 35.559438 BFGS: 1217 14:28:41 -886.380464 34.928008 BFGS: 1218 14:28:42 -887.006709 34.208165 BFGS: 1219 14:28:42 -887.719953 33.408690 BFGS: 1220 14:28:42 -888.513138 32.549099 BFGS: 1221 14:28:43 -889.382353 31.625194 BFGS: 1222 14:28:43 -890.295799 30.682586 BFGS: 1223 14:28:44 -891.209899 29.778615 BFGS: 1224 14:28:44 -892.101162 28.919205 BFGS: 1225 14:28:45 -892.931996 28.173745 BFGS: 1226 14:28:45 -893.713789 27.474289 BFGS: 1227 14:28:46 -894.431815 26.867008 BFGS: 1228 14:28:46 -895.108152 26.268051 BFGS: 1229 14:28:47 -895.717970 25.780440 BFGS: 1230 14:28:47 -896.302542 25.237040 BFGS: 1231 14:28:48 -896.813779 24.857309 BFGS: 1232 14:28:48 -897.320154 24.338512 BFGS: 1233 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1353 14:29:47 -922.699974 9.902637 BFGS: 1354 14:29:48 -922.853330 10.493498 BFGS: 1355 14:29:48 -923.010983 11.181300 BFGS: 1356 14:29:49 -923.172023 11.905109 BFGS: 1357 14:29:49 -923.326560 12.628103 BFGS: 1358 14:29:50 -923.465766 13.272094 BFGS: 1359 14:29:50 -923.599849 13.887536 BFGS: 1360 14:29:51 -923.727280 14.466693 BFGS: 1361 14:29:51 -923.851786 15.015149 BFGS: 1362 14:29:52 -923.972965 15.546630 BFGS: 1363 14:29:52 -924.093101 16.040898 BFGS: 1364 14:29:53 -924.211556 16.532076 BFGS: 1365 14:29:53 -924.326671 16.976319 BFGS: 1366 14:29:54 -924.444269 17.423210 BFGS: 1367 14:29:54 -924.563784 17.852401 BFGS: 1368 14:29:55 -924.684998 18.270770 BFGS: 1369 14:29:55 -924.809373 18.674986 BFGS: 1370 14:29:56 -924.935796 19.068194 BFGS: 1371 14:29:56 -925.066793 19.450814 BFGS: 1372 14:29:57 -925.199955 19.821805 BFGS: 1373 14:29:57 -925.339695 20.183574 BFGS: 1374 14:29:58 -925.481605 20.538959 BFGS: 1375 14:29:58 -925.632601 20.881654 BFGS: 1376 14:29:59 -925.782473 21.224335 BFGS: 1377 14:29:59 -925.947932 21.538553 BFGS: 1378 14:30:00 -926.100605 21.869549 BFGS: 1379 14:30:00 -926.282371 22.160041 BFGS: 1380 14:30:01 -926.446434 22.472103 BFGS: 1381 14:30:01 -926.633986 22.756632 BFGS: 1382 14:30:02 -926.815714 23.035623 BFGS: 1383 14:30:02 -927.012878 23.297266 BFGS: 1384 14:30:03 -927.211916 23.553889 BFGS: 1385 14:30:03 -927.419619 23.787486 BFGS: 1386 14:30:03 -927.629597 24.014923 BFGS: 1387 14:30:04 -927.850607 24.213910 BFGS: 1388 14:30:04 -928.067549 24.411198 BFGS: 1389 14:30:05 -928.298453 24.569630 BFGS: 1390 14:30:05 -928.516108 24.738575 BFGS: 1391 14:30:06 -928.772355 24.839271 BFGS: 1392 14:30:06 -928.971613 24.976325 BFGS: 1393 14:30:07 -929.231755 24.984174 BFGS: 1394 14:30:07 -929.444262 25.020892 BFGS: 1395 14:30:08 -929.702847 24.942564 BFGS: 1396 14:30:08 -929.941519 24.794697 BFGS: 1397 14:30:09 -930.238636 24.411439 BFGS: 1398 14:30:09 -930.467530 23.870047 BFGS: 1399 14:30:10 -930.713720 23.193772 BFGS: 1400 14:30:10 -930.944683 22.293533 BFGS: 1401 14:30:11 -931.106971 20.702873 BFGS: 1402 14:30:11 -931.360918 19.366097 BFGS: 1403 14:30:12 -931.605892 18.103006 BFGS: 1404 14:30:12 -931.767997 17.471044 BFGS: 1405 14:30:13 -931.895911 17.106795 BFGS: 1406 14:30:14 -932.008550 16.939467 BFGS: 1407 14:30:14 -932.119523 16.742867 BFGS: 1408 14:30:15 -932.217436 16.746053 BFGS: 1409 14:30:15 -932.322291 16.569526 BFGS: 1410 14:30:16 -932.413561 16.634831 BFGS: 1411 14:30:16 -932.508610 16.574095 BFGS: 1412 14:30:17 -932.599033 16.603248 BFGS: 1413 14:30:17 -932.687726 16.614932 BFGS: 1414 14:30:18 -932.775207 16.647469 BFGS: 1415 14:30:18 -932.859506 16.684978 BFGS: 1416 14:30:19 -932.942634 16.723176 BFGS: 1417 14:30:19 -933.022815 16.776265 BFGS: 1418 14:30:20 -933.101194 16.834001 BFGS: 1419 14:30:20 -933.176929 16.891539 BFGS: 1420 14:30:21 -933.250229 16.963873 BFGS: 1421 14:30:21 -933.321301 17.023808 BFGS: 1422 14:30:21 -933.389199 17.215583 BFGS: 1423 14:30:22 -933.454884 17.453973 BFGS: 1424 14:30:22 -933.517165 17.717082 BFGS: 1425 14:30:23 -933.577025 17.961316 BFGS: 1426 14:30:23 -933.633564 18.238743 BFGS: 1427 14:30:24 -933.687702 18.496539 BFGS: 1428 14:30:24 -933.738403 18.779410 BFGS: 1429 14:30:25 -933.786617 19.045562 BFGS: 1430 14:30:25 -933.831475 19.330529 BFGS: 1431 14:30:26 -933.873791 19.600337 BFGS: 1432 14:30:26 -933.912882 19.883348 BFGS: 1433 14:30:27 -933.949468 20.149869 BFGS: 1434 14:30:27 -933.983042 20.423615 BFGS: 1435 14:30:28 -934.014351 20.674489 BFGS: 1436 14:30:28 -934.043138 20.922992 BFGS: 1437 14:30:29 -934.070493 21.130535 BFGS: 1438 14:30:29 -934.096885 21.310208 BFGS: 1439 14:30:30 -934.125063 21.390600 BFGS: 1440 14:30:30 -934.158757 21.331057 BFGS: 1441 14:30:31 -934.211038 20.847437 BFGS: 1442 14:30:31 -934.284536 19.634268 BFGS: 1443 14:30:32 -934.352869 18.263083 BFGS: 1444 14:30:32 -934.420745 16.748275 BFGS: 1445 14:30:33 -934.481507 15.302988 BFGS: 1446 14:30:33 -934.525901 14.036696 BFGS: 1447 14:30:34 -934.556630 13.048676 BFGS: 1448 14:30:34 -934.576623 12.189122 BFGS: 1449 14:30:35 -934.586944 11.607555 BFGS: 1450 14:30:35 -934.590460 11.347832 BFGS: 1451 14:30:36 -934.591968 11.378537 BFGS: 1452 14:30:36 -934.592470 11.350408 BFGS: 1453 14:30:37 -934.592809 11.454596 BFGS: 1454 14:30:37 -934.593027 11.581426 BFGS: 1455 14:30:38 -934.593123 11.613451 BFGS: 1456 14:30:38 -934.593175 11.662536 BFGS: 1457 14:30:39 -934.593183 11.641098 BFGS: 1458 14:30:39 -934.593193 11.615732 BFGS: 1459 14:30:40 -934.593195 11.611196 BFGS: 1460 14:30:40 -934.593197 11.611603 BFGS: 1461 14:30:41 -934.593198 11.614288 BFGS: 1462 14:30:41 -934.593198 11.618380 BFGS: 1463 14:30:42 -934.593198 11.619257 BFGS: 1464 14:30:42 -934.593198 11.621258 BFGS: 1465 14:30:43 -934.593198 11.622008 BFGS: 1466 14:30:43 -934.593199 11.623555 BFGS: 1467 14:30:44 -934.593200 11.625429 BFGS: 1468 14:30:44 -934.593203 11.628931 BFGS: 1469 14:30:45 -934.593211 11.634215 BFGS: 1470 14:30:45 -934.593231 11.643515 BFGS: 1471 14:30:46 -934.593281 11.658603 BFGS: 1472 14:30:46 -934.593412 11.684386 BFGS: 1473 14:30:47 -934.593742 11.727407 BFGS: 1474 14:30:47 -934.594587 11.801084 BFGS: 1475 14:30:48 -934.596730 11.928634 BFGS: 1476 14:30:48 -934.602210 12.157939 BFGS: 1477 14:30:49 -934.616365 12.609364 BFGS: 1478 14:30:49 -934.652919 13.488723 BFGS: 1479 14:30:50 -934.731920 14.957017 BFGS: 1480 14:30:50 -934.823933 16.361809 BFGS: 1481 14:30:50 -934.925459 17.771499 BFGS: 1482 14:30:51 -935.034283 19.165722 BFGS: 1483 14:30:51 -935.147321 20.542577 BFGS: 1484 14:30:52 -935.265621 21.898807 BFGS: 1485 14:30:52 -935.392813 23.224809 BFGS: 1486 14:30:53 -935.531297 24.497623 BFGS: 1487 14:30:53 -935.668498 25.553984 BFGS: 1488 14:30:54 -935.808700 26.417214 BFGS: 1489 14:30:54 -935.957223 27.134177 BFGS: 1490 14:30:55 -936.114974 27.721485 BFGS: 1491 14:30:55 -936.278196 28.192210 BFGS: 1492 14:30:56 -936.461747 28.586498 BFGS: 1493 14:30:56 -936.656432 28.896895 BFGS: 1494 14:30:57 -936.868990 29.145326 BFGS: 1495 14:30:57 -937.099238 29.312706 BFGS: 1496 14:30:58 -937.343335 29.434375 BFGS: 1497 14:30:58 -937.603310 29.479295 BFGS: 1498 14:30:59 -937.882596 29.497474 BFGS: 1499 14:30:59 -938.179464 29.420117 BFGS: 1500 14:31:00 -938.492327 29.356605 BFGS: 1501 14:31:00 -938.817606 29.135717 BFGS: 1502 14:31:01 -939.159705 29.042277 BFGS: 1503 14:31:01 -939.518175 28.677937 BFGS: 1504 14:31:02 -939.884576 28.459170 BFGS: 1505 14:31:02 -940.266769 28.077739 BFGS: 1506 14:31:03 -940.664939 27.705602 BFGS: 1507 14:31:03 -941.080250 27.251164 BFGS: 1508 14:31:04 -941.511740 26.768274 BFGS: 1509 14:31:04 -941.959370 26.223681 BFGS: 1510 14:31:05 -942.423599 25.640950 BFGS: 1511 14:31:05 -942.903763 25.002089 BFGS: 1512 14:31:06 -943.401741 24.321174 BFGS: 1513 14:31:06 -943.907266 23.598589 BFGS: 1514 14:31:07 -944.442571 22.815928 BFGS: 1515 14:31:07 -944.993165 21.979190 BFGS: 1516 14:31:08 -945.571808 21.083353 BFGS: 1517 14:31:08 -946.161981 20.137432 BFGS: 1518 14:31:09 -946.792349 19.100639 BFGS: 1519 14:31:09 -947.420433 18.048332 BFGS: 1520 14:31:10 -948.103299 16.848390 BFGS: 1521 14:31:10 -948.786008 15.663129 BFGS: 1522 14:31:11 -949.529254 15.556517 BFGS: 1523 14:31:11 -950.287847 15.414074 BFGS: 1524 14:31:12 -951.111586 15.153402 BFGS: 1525 14:31:12 -951.949361 14.811175 BFGS: 1526 14:31:13 -952.854506 14.288047 BFGS: 1527 14:31:13 -953.733370 13.633450 BFGS: 1528 14:31:14 -954.663888 12.647334 BFGS: 1529 14:31:14 -955.452623 11.554558 BFGS: 1530 14:31:15 -956.276656 9.785700 BFGS: 1531 14:31:15 -956.748592 8.390270 BFGS: 1532 14:31:16 -957.219060 5.860850 BFGS: 1533 14:31:16 -957.413414 4.235525 BFGS: 1534 14:31:17 -957.541050 2.824032 BFGS: 1535 14:31:17 -957.602042 3.217945 BFGS: 1536 14:31:18 -957.668311 2.242056 BFGS: 1537 14:31:18 -957.697367 2.127387 BFGS: 1538 14:31:19 -957.713360 1.864654 BFGS: 1539 14:31:19 -957.718761 1.631170 BFGS: 1540 14:31:20 -957.720067 1.581779 BFGS: 1541 14:31:21 -957.726110 1.428542 BFGS: 1542 14:31:21 -957.733120 1.366443 BFGS: 1543 14:31:22 -957.753377 1.362432 BFGS: 1544 14:31:22 -957.789856 1.393851 BFGS: 1545 14:31:23 -957.850592 1.227725 BFGS: 1546 14:31:23 -957.907309 0.724468 BFGS: 1547 14:31:24 -957.932432 0.279581 BFGS: 1548 14:31:24 -957.936535 0.203564 BFGS: 1549 14:31:25 -957.936868 0.191736 BFGS: 1550 14:31:25 -957.936903 0.191420 BFGS: 1551 14:31:26 -957.936924 0.192422 BFGS: 1552 14:31:26 -957.936934 0.191995 BFGS: 1553 14:31:27 -957.936939 0.192639 BFGS: 1554 14:31:28 -957.936941 0.192877 BFGS: 1555 14:31:28 -957.936945 0.193760 BFGS: 1556 14:31:29 -957.936947 0.194160 BFGS: 1557 14:31:29 -957.936961 0.195510 BFGS: 1558 14:31:30 -957.936991 0.232639 BFGS: 1559 14:31:30 -957.937074 0.314954 BFGS: 1560 14:31:31 -957.937282 0.442396 BFGS: 1561 14:31:31 -957.937819 0.641190 BFGS: 1562 14:31:32 -957.939117 0.929502 BFGS: 1563 14:31:32 -957.941617 1.187196 BFGS: 1564 14:31:33 -957.946215 1.239761 BFGS: 1565 14:31:33 -957.949999 0.797679 BFGS: 1566 14:31:34 -957.951450 0.236013 BFGS: 1567 14:31:35 -957.951625 0.022994 BFGS: 1568 14:31:35 -957.951633 0.001584 BFGS: 1569 14:31:36 -957.951633 0.000702 BFGS: 1570 14:31:36 -957.951633 0.000670 BFGS: 1571 14:31:37 -957.951633 0.000187 BFGS: 1572 14:31:37 -957.951633 0.000014 BFGS: 1573 14:31:38 -957.951633 0.000003 BFGS: 1574 14:31:38 -957.951633 0.000001 BFGS: 1575 14:31:39 -957.951633 0.000000 BFGS: 1576 14:31:39 -957.951633 0.000000 BFGS: 1577 14:31:40 -957.951633 0.000000 BFGS: 1578 14:31:40 -957.951633 0.000000 Minimization converged after 1578 steps. Maximum force component: 6.655935464458876e-09 eV/Angstrom Maximum stress component: 1.4221236732109848e-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 0.00000000e+00] [4.82792113e-01 2.06413221e-30 9.54058550e-01] [5.17207887e-01 0.00000000e+00 4.59414497e-02] [9.82792113e-01 5.00000000e-01 9.54058550e-01] [1.72078874e-02 5.00000000e-01 4.59414497e-02] [3.42674809e-01 0.00000000e+00 3.01216028e-03] [6.57325191e-01 1.02158972e-29 9.96987840e-01] [8.42674809e-01 5.00000000e-01 3.01216028e-03] [1.57325191e-01 5.00000000e-01 9.96987840e-01] [1.74400552e-01 1.09294243e-31 3.13474982e-02] [8.25599448e-01 0.00000000e+00 9.68652502e-01] [6.74400552e-01 5.00000000e-01 3.13474982e-02] [3.25599448e-01 5.00000000e-01 9.68652502e-01] [3.46712107e-01 0.00000000e+00 5.24763862e-01] [6.53287893e-01 1.49500934e-31 4.75236138e-01] [8.46712107e-01 5.00000000e-01 5.24763862e-01] [1.53287893e-01 5.00000000e-01 4.75236138e-01] [6.21057200e-01 0.00000000e+00 3.82502656e-01] [3.78942800e-01 1.33644774e-31 6.17497344e-01] [1.21057200e-01 5.00000000e-01 3.82502656e-01] [8.78942800e-01 5.00000000e-01 6.17497344e-01] [7.96718908e-01 2.42372726e-31 5.43178171e-01] [2.03281092e-01 0.00000000e+00 4.56821829e-01] [2.96718908e-01 5.00000000e-01 5.43178171e-01] [7.03281092e-01 5.00000000e-01 4.56821829e-01] [1.51683682e-01 0.00000000e+00 8.79821438e-01] [8.48316318e-01 1.90840207e-31 1.20178562e-01] [6.51683682e-01 5.00000000e-01 8.79821438e-01] [3.48316318e-01 5.00000000e-01 1.20178562e-01] [1.59690539e-01 0.00000000e+00 2.66178970e-01] [8.40309461e-01 0.00000000e+00 7.33821030e-01] [6.59690539e-01 5.00000000e-01 2.66178970e-01] [3.40309461e-01 5.00000000e-01 7.33821030e-01] [9.10626334e-01 0.00000000e+00 4.10171543e-01] [8.93736664e-02 0.00000000e+00 5.89828457e-01] [4.10626334e-01 5.00000000e-01 4.10171543e-01] [5.89373666e-01 5.00000000e-01 5.89828457e-01]] cellpar = Cell([[7.0330293261147485, 1.2046344908032186e-16, -0.854587393439954], [-5.4872580681559647e-17, 2.720761626471299, 3.9332897961636267e-17], [0.1433146872397746, 6.645819027628059e-17, 14.15900240322594]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.31377396e-09 4.08555263e-26 -9.89711857e-12] [-2.31377396e-09 -4.08555263e-26 9.89711857e-12] [ 2.31377396e-09 4.08555263e-26 -9.89711857e-12] [-2.31377396e-09 -4.08555263e-26 9.89711857e-12] [-8.20916965e-10 -2.29173028e-26 -1.86190204e-09] [ 8.20916965e-10 2.29173028e-26 1.86190204e-09] [-8.20916965e-10 -2.29173028e-26 -1.86190204e-09] [ 8.20916965e-10 2.29173028e-26 1.86190204e-09] [-6.65593546e-09 -1.13474181e-25 9.26227637e-10] [ 6.65593546e-09 1.13474181e-25 -9.26227637e-10] [-6.65593546e-09 -1.13474181e-25 9.26227637e-10] [ 6.65593546e-09 1.13474181e-25 -9.26227637e-10] [ 3.04836226e-09 6.01420437e-26 1.38581045e-09] [-3.04836226e-09 -6.01420437e-26 -1.38581045e-09] [ 3.04836226e-09 6.01420437e-26 1.38581045e-09] [-3.04836226e-09 -6.01420437e-26 -1.38581045e-09] [ 5.28328649e-09 1.12822037e-25 4.30369020e-09] [-5.28328649e-09 -1.12822037e-25 -4.30369020e-09] [ 5.28328649e-09 1.12822037e-25 4.30369020e-09] [-5.28328649e-09 -1.12822037e-25 -4.30369020e-09] [ 3.98177493e-10 -4.73921126e-27 -2.60870294e-09] [-3.98177493e-10 4.73921126e-27 2.60870294e-09] [ 3.98177493e-10 -4.73921126e-27 -2.60870294e-09] [-3.98177493e-10 4.73921126e-27 2.60870294e-09] [-4.18121101e-09 -1.02700832e-25 -6.37688040e-09] [ 4.18121101e-09 1.02700832e-25 6.37688040e-09] [-4.18121101e-09 -1.02700832e-25 -6.37688040e-09] [ 4.18121101e-09 1.02700832e-25 6.37688040e-09] [-1.31855527e-10 -3.43520739e-27 -2.44622654e-10] [ 1.31855527e-10 3.43520739e-27 2.44622654e-10] [-1.31855527e-10 -3.43520739e-27 -2.44622654e-10] [ 1.31855527e-10 3.43520739e-27 2.44622654e-10] [-2.45230954e-09 -5.40714428e-26 -2.37494457e-09] [ 2.45230954e-09 5.40714428e-26 2.37494457e-09] [-2.45230954e-09 -5.40714428e-26 -2.37494457e-09] [ 2.45230954e-09 5.40714428e-26 2.37494457e-09]] stress = [-2.45295934e-11 -4.02977099e-11 -6.63063364e-11 -6.80715620e-26 1.42212367e-10 1.32271123e-25] energy per atom = -25.20925349430114 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0