element(s): ['C', 'H', 'O', 'V'] AFLOW prototype label: A2B4C6D_oP52_54_f_2f_2c2f_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3705', '0.93291918', '1.0485037', '0.97714602', '0.48235271', '0.76843878', '0.2482841', '0.23458166', '0.0057159793', '0.3349529', '0.16489094', '0.93340736', '0.92014745', '0.59050933', '0.79984415', '0.2878295', '0.2790425', '0.14049954', '0.11096057', '0.2703531', '0.95502975'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'O', 'O', 'O', 'O', 'V'] representative atom coordinates = [[0.2482841 0.23458166 0.00571598] [0.3349529 0.16489094 0.93340736] [0.92014745 0.59050933 0.79984415] [0. 0.97714602 0.25 ] [0. 0.48235271 0.25 ] [0.2878295 0.2790425 0.14049954] [0.11096057 0.2703531 0.95502975] [0. 0.76843878 0.25 ]] spacegroup = 54 cell = [[8.3705, 0, 0], [0, 7.809, 0], [0, 0, 8.7765]] ========================================= Step Time Energy fmax BFGS: 0 13:24:09 129.449980 795.2804 BFGS: 1 13:24:09 -94.785624 335.0622 BFGS: 2 13:24:09 -138.101647 348.8381 BFGS: 3 13:24:09 -171.418384 311.1886 BFGS: 4 13:24:09 -200.047232 275.1646 BFGS: 5 13:24:10 -229.220528 213.2465 BFGS: 6 13:24:10 -260.760365 161.5994 BFGS: 7 13:24:10 -278.333880 132.2198 BFGS: 8 13:24:10 -295.402580 97.7834 BFGS: 9 13:24:10 -305.069650 78.4105 BFGS: 10 13:24:10 -311.641919 65.6355 BFGS: 11 13:24:10 -316.448786 56.5238 BFGS: 12 13:24:10 -320.240509 49.7376 BFGS: 13 13:24:10 -323.365202 44.4197 BFGS: 14 13:24:10 -326.057290 40.1768 BFGS: 15 13:24:10 -328.446713 36.6468 BFGS: 16 13:24:10 -330.626805 33.6887 BFGS: 17 13:24:10 -332.658618 31.1406 BFGS: 18 13:24:10 -334.587656 28.9266 BFGS: 19 13:24:10 -336.446184 26.9619 BFGS: 20 13:24:10 -338.262890 25.1924 BFGS: 21 13:24:10 -340.052585 23.5865 BFGS: 22 13:24:11 -341.830732 22.1119 BFGS: 23 13:24:11 -343.611107 20.7141 BFGS: 24 13:24:11 -345.395401 19.3250 BFGS: 25 13:24:11 -347.185375 18.0348 BFGS: 26 13:24:11 -348.980886 16.5834 BFGS: 27 13:24:11 -350.780323 15.2549 BFGS: 28 13:24:12 -352.603588 14.0518 BFGS: 29 13:24:12 -354.465108 12.9312 BFGS: 30 13:24:12 -356.373523 11.8755 BFGS: 31 13:24:13 -358.345928 10.8717 BFGS: 32 13:24:13 -360.409996 9.8950 BFGS: 33 13:24:13 -362.604439 8.9411 BFGS: 34 13:24:14 -364.994621 8.0004 BFGS: 35 13:24:14 -367.682426 8.1068 BFGS: 36 13:24:14 -370.825021 8.7277 BFGS: 37 13:24:15 -374.655476 9.5120 BFGS: 38 13:24:15 -379.481696 10.5053 BFGS: 39 13:24:15 -385.661797 11.6566 BFGS: 40 13:24:16 -393.555867 12.7173 BFGS: 41 13:24:16 -402.869236 12.7287 BFGS: 42 13:24:16 -411.294728 9.8715 BFGS: 43 13:24:17 -415.963623 8.7428 BFGS: 44 13:24:17 -418.725364 8.5350 BFGS: 45 13:24:17 -421.313466 8.2242 BFGS: 46 13:24:18 -423.639301 8.0724 BFGS: 47 13:24:18 -425.916782 7.8587 BFGS: 48 13:24:18 -428.083278 7.8032 BFGS: 49 13:24:18 -430.246130 8.2213 BFGS: 50 13:24:19 -432.393955 8.4387 BFGS: 51 13:24:19 -434.557899 8.7285 BFGS: 52 13:24:19 -436.736179 8.9393 BFGS: 53 13:24:20 -438.932702 9.1300 BFGS: 54 13:24:20 -441.089764 9.1045 BFGS: 55 13:24:20 -442.970602 9.6237 BFGS: 56 13:24:20 -444.739861 10.1211 BFGS: 57 13:24:21 -446.328849 10.6313 BFGS: 58 13:24:21 -447.868946 11.2227 BFGS: 59 13:24:21 -449.420753 11.7663 BFGS: 60 13:24:22 -450.958951 12.3216 BFGS: 61 13:24:22 -452.498021 12.8707 BFGS: 62 13:24:23 -454.067588 13.4085 BFGS: 63 13:24:23 -455.671412 13.9851 BFGS: 64 13:24:23 -457.288109 14.5986 BFGS: 65 13:24:23 -458.917515 15.2633 BFGS: 66 13:24:24 -460.576913 15.9657 BFGS: 67 13:24:24 -462.253106 16.6728 BFGS: 68 13:24:24 -463.939047 17.3764 BFGS: 69 13:24:25 -465.604764 18.1040 BFGS: 70 13:24:25 -467.257010 18.7395 BFGS: 71 13:24:25 -468.875007 19.3649 BFGS: 72 13:24:26 -470.444541 19.8749 BFGS: 73 13:24:26 -471.986454 20.3701 BFGS: 74 13:24:26 -473.504789 20.7308 BFGS: 75 13:24:26 -475.012086 21.0763 BFGS: 76 13:24:27 -476.499124 21.2886 BFGS: 77 13:24:27 -477.991328 21.4730 BFGS: 78 13:24:28 -479.473547 21.5446 BFGS: 79 13:24:28 -480.963710 21.5895 BFGS: 80 13:24:28 -482.458787 21.5406 BFGS: 81 13:24:28 -483.966650 21.4561 BFGS: 82 13:24:29 -485.484862 21.2985 BFGS: 83 13:24:29 -487.022278 21.0974 BFGS: 84 13:24:29 -488.577770 20.8220 BFGS: 85 13:24:30 -490.160070 20.4991 BFGS: 86 13:24:30 -491.776686 20.0967 BFGS: 87 13:24:30 -493.434027 19.6263 BFGS: 88 13:24:31 -495.108377 19.0953 BFGS: 89 13:24:31 -496.828578 18.5189 BFGS: 90 13:24:31 -498.571739 17.9135 BFGS: 91 13:24:31 -500.320676 17.3041 BFGS: 92 13:24:32 -502.078660 16.7023 BFGS: 93 13:24:32 -503.831612 16.1057 BFGS: 94 13:24:32 -505.579349 15.5219 BFGS: 95 13:24:32 -507.319152 14.9552 BFGS: 96 13:24:33 -509.048981 14.4384 BFGS: 97 13:24:33 -510.767669 13.9648 BFGS: 98 13:24:33 -512.474759 13.5001 BFGS: 99 13:24:33 -514.143488 12.9908 BFGS: 100 13:24:33 -515.757736 12.4818 BFGS: 101 13:24:34 -517.253909 11.9051 BFGS: 102 13:24:34 -519.378094 11.5292 BFGS: 103 13:24:34 -521.355133 10.9295 BFGS: 104 13:24:35 -523.604468 10.7773 BFGS: 105 13:24:35 -525.839851 10.6040 BFGS: 106 13:24:35 -528.335846 9.8912 BFGS: 107 13:24:35 -531.035366 9.4683 BFGS: 108 13:24:36 -533.366849 9.1194 BFGS: 109 13:24:36 -537.691474 9.2170 BFGS: 110 13:24:36 -541.995880 9.3943 BFGS: 111 13:24:36 -546.617392 9.6578 BFGS: 112 13:24:37 -551.480401 9.9037 BFGS: 113 13:24:37 -557.426026 10.2093 BFGS: 114 13:24:37 -563.956773 10.4496 BFGS: 115 13:24:37 -569.191665 11.1492 BFGS: 116 13:24:38 -573.733047 12.1572 BFGS: 117 13:24:38 -577.858117 13.0565 BFGS: 118 13:24:38 -581.645343 14.0394 BFGS: 119 13:24:38 -585.123357 14.5277 BFGS: 120 13:24:38 -588.386433 15.1301 BFGS: 121 13:24:39 -591.473241 15.4615 BFGS: 122 13:24:39 -594.555201 15.7976 BFGS: 123 13:24:39 -597.285488 16.0524 BFGS: 124 13:24:39 -601.212997 16.6570 BFGS: 125 13:24:39 -605.643195 17.1431 BFGS: 126 13:24:39 -609.086434 17.8162 BFGS: 127 13:24:40 -613.177747 19.2968 BFGS: 128 13:24:40 -616.212108 19.6345 BFGS: 129 13:24:40 -619.089518 19.9019 BFGS: 130 13:24:40 -621.974709 20.1442 BFGS: 131 13:24:41 -624.856296 20.3748 BFGS: 132 13:24:41 -627.771462 20.5947 BFGS: 133 13:24:41 -630.713979 20.8102 BFGS: 134 13:24:41 -633.668665 21.0136 BFGS: 135 13:24:41 -636.627331 21.2009 BFGS: 136 13:24:41 -639.596801 21.3752 BFGS: 137 13:24:41 -642.566941 21.5383 BFGS: 138 13:24:42 -645.496450 21.6874 BFGS: 139 13:24:42 -648.575366 21.8252 BFGS: 140 13:24:42 -651.757033 21.8973 BFGS: 141 13:24:42 -655.100250 21.7564 BFGS: 142 13:24:42 -658.085719 21.9609 BFGS: 143 13:24:42 -660.944648 22.1818 BFGS: 144 13:24:42 -663.887700 22.2193 BFGS: 145 13:24:42 -666.561204 22.1341 BFGS: 146 13:24:42 -669.931169 22.4174 BFGS: 147 13:24:43 -673.304899 22.6059 BFGS: 148 13:24:43 -676.673816 22.8021 BFGS: 149 13:24:43 -680.024806 22.9377 BFGS: 150 13:24:43 -683.346489 23.0576 BFGS: 151 13:24:43 -686.637899 23.1282 BFGS: 152 13:24:43 -689.891312 23.1694 BFGS: 153 13:24:43 -693.092986 23.1623 BFGS: 154 13:24:43 -696.244498 23.1187 BFGS: 155 13:24:44 -699.332666 23.0272 BFGS: 156 13:24:44 -702.394357 22.8860 BFGS: 157 13:24:44 -705.414691 22.7016 BFGS: 158 13:24:44 -708.433998 22.4859 BFGS: 159 13:24:44 -711.422513 22.2254 BFGS: 160 13:24:44 -714.454176 21.9188 BFGS: 161 13:24:44 -717.427141 21.5758 BFGS: 162 13:24:44 -720.489990 21.1747 BFGS: 163 13:24:44 -723.446243 20.7704 BFGS: 164 13:24:44 -726.509592 20.2834 BFGS: 165 13:24:45 -729.477399 19.8196 BFGS: 166 13:24:45 -732.494829 19.2839 BFGS: 167 13:24:45 -735.459146 18.7771 BFGS: 168 13:24:45 -738.438466 18.2297 BFGS: 169 13:24:45 -741.394439 18.3223 BFGS: 170 13:24:45 -744.347181 18.7163 BFGS: 171 13:24:45 -747.277574 19.0653 BFGS: 172 13:24:45 -750.214124 19.4483 BFGS: 173 13:24:46 -753.113139 19.7446 BFGS: 174 13:24:46 -756.031367 20.0989 BFGS: 175 13:24:46 -758.893994 20.2930 BFGS: 176 13:24:46 -761.802529 20.5793 BFGS: 177 13:24:46 -764.621443 20.5654 BFGS: 178 13:24:46 -767.554120 20.7645 BFGS: 179 13:24:46 -770.347959 20.4783 BFGS: 180 13:24:46 -773.325210 20.5435 BFGS: 181 13:24:47 -776.129361 20.0298 BFGS: 182 13:24:47 -779.089186 19.7844 BFGS: 183 13:24:47 -781.886574 19.0657 BFGS: 184 13:24:47 -784.757410 18.4996 BFGS: 185 13:24:47 -787.411795 17.4905 BFGS: 186 13:24:47 -790.110297 16.7076 BFGS: 187 13:24:47 -792.455955 15.4086 BFGS: 188 13:24:47 -794.813824 14.8790 BFGS: 189 13:24:47 -796.901444 14.6036 BFGS: 190 13:24:48 -798.820116 14.3796 BFGS: 191 13:24:48 -800.585201 14.1509 BFGS: 192 13:24:48 -802.175695 13.9520 BFGS: 193 13:24:48 -803.666417 13.7639 BFGS: 194 13:24:48 -805.027669 13.5948 BFGS: 195 13:24:48 -806.312777 13.4461 BFGS: 196 13:24:48 -807.535071 13.3078 BFGS: 197 13:24:48 -808.679065 13.2798 BFGS: 198 13:24:48 -809.804297 13.7089 BFGS: 199 13:24:49 -810.867669 14.2582 BFGS: 200 13:24:49 -811.926053 14.7140 BFGS: 201 13:24:49 -812.944438 15.2174 BFGS: 202 13:24:49 -813.958361 15.6558 BFGS: 203 13:24:49 -814.949340 16.0909 BFGS: 204 13:24:49 -815.936412 16.4742 BFGS: 205 13:24:49 -816.909380 16.8364 BFGS: 206 13:24:50 -817.880197 17.1395 BFGS: 207 13:24:50 -818.840320 17.3901 BFGS: 208 13:24:50 -819.797186 17.6083 BFGS: 209 13:24:50 -820.746009 17.7206 BFGS: 210 13:24:50 -821.689124 17.8441 BFGS: 211 13:24:50 -822.624719 17.7858 BFGS: 212 13:24:51 -823.550204 17.7859 BFGS: 213 13:24:51 -824.466966 17.5586 BFGS: 214 13:24:51 -825.368390 17.3706 BFGS: 215 13:24:51 -826.255334 17.4047 BFGS: 216 13:24:51 -827.120852 17.2850 BFGS: 217 13:24:52 -827.962998 17.2602 BFGS: 218 13:24:52 -828.775393 17.0807 BFGS: 219 13:24:52 -829.558125 16.9462 BFGS: 220 13:24:52 -830.311776 16.7308 BFGS: 221 13:24:52 -831.043266 16.5459 BFGS: 222 13:24:53 -831.763516 16.3237 BFGS: 223 13:24:53 -832.486638 16.1358 BFGS: 224 13:24:53 -833.236976 15.9340 BFGS: 225 13:24:53 -834.030957 15.7804 BFGS: 226 13:24:53 -834.795119 15.6342 BFGS: 227 13:24:54 -835.543394 15.5448 BFGS: 228 13:24:54 -836.293693 15.4588 BFGS: 229 13:24:54 -837.045974 15.4279 BFGS: 230 13:24:54 -837.833308 15.2828 BFGS: 231 13:24:54 -838.655440 15.2664 BFGS: 232 13:24:54 -839.571037 15.0550 BFGS: 233 13:24:55 -840.562632 15.2709 BFGS: 234 13:24:55 -841.776401 13.6179 BFGS: 235 13:24:55 -843.012313 13.2257 BFGS: 236 13:24:55 -844.658880 13.3676 BFGS: 237 13:24:55 -846.565912 13.6166 BFGS: 238 13:24:55 -848.815230 13.7958 BFGS: 239 13:24:55 -851.189100 14.0446 BFGS: 240 13:24:55 -853.512110 14.1674 BFGS: 241 13:24:56 -855.708113 14.2889 BFGS: 242 13:24:56 -857.759218 14.2569 BFGS: 243 13:24:56 -859.693788 14.1762 BFGS: 244 13:24:56 -861.235037 13.9854 BFGS: 245 13:24:56 -862.583568 13.7434 BFGS: 246 13:24:56 -863.889759 13.3732 BFGS: 247 13:24:56 -865.207886 12.9404 BFGS: 248 13:24:56 -866.576205 12.4216 BFGS: 249 13:24:56 -868.002075 11.8651 BFGS: 250 13:24:56 -869.477580 11.3832 BFGS: 251 13:24:57 -870.905786 12.0083 BFGS: 252 13:24:57 -872.294094 12.5629 BFGS: 253 13:24:57 -873.651163 13.0439 BFGS: 254 13:24:57 -874.982675 13.4800 BFGS: 255 13:24:57 -876.291213 13.8665 BFGS: 256 13:24:57 -877.580809 14.2069 BFGS: 257 13:24:57 -878.854087 14.5174 BFGS: 258 13:24:57 -880.109745 14.7824 BFGS: 259 13:24:57 -881.351443 15.0092 BFGS: 260 13:24:58 -882.579536 15.1887 BFGS: 261 13:24:58 -883.798534 15.3172 BFGS: 262 13:24:58 -885.008534 15.3847 BFGS: 263 13:24:58 -886.216697 15.3957 BFGS: 264 13:24:58 -887.427889 15.5910 BFGS: 265 13:24:58 -888.654127 15.7267 BFGS: 266 13:24:58 -889.903528 15.7638 BFGS: 267 13:24:58 -891.190736 15.7250 BFGS: 268 13:24:58 -892.524669 15.5828 BFGS: 269 13:24:59 -893.919088 15.3632 BFGS: 270 13:24:59 -895.375364 15.0378 BFGS: 271 13:24:59 -896.840150 14.6484 BFGS: 272 13:24:59 -898.261435 14.2081 BFGS: 273 13:24:59 -899.661095 13.7415 BFGS: 274 13:24:59 -901.055813 13.2385 BFGS: 275 13:24:59 -902.451255 12.7186 BFGS: 276 13:25:00 -903.850008 12.1737 BFGS: 277 13:25:00 -905.250880 11.6245 BFGS: 278 13:25:00 -906.624315 11.4451 BFGS: 279 13:25:00 -907.926448 11.8125 BFGS: 280 13:25:00 -909.152953 12.0942 BFGS: 281 13:25:00 -910.345731 12.1325 BFGS: 282 13:25:00 -911.487934 12.2956 BFGS: 283 13:25:00 -912.568082 12.1364 BFGS: 284 13:25:00 -913.636464 12.2016 BFGS: 285 13:25:01 -914.640109 12.1107 BFGS: 286 13:25:01 -915.605631 12.0707 BFGS: 287 13:25:01 -916.510842 11.9971 BFGS: 288 13:25:01 -917.376999 11.9055 BFGS: 289 13:25:01 -918.193984 11.8152 BFGS: 290 13:25:01 -919.950359 11.7069 BFGS: 291 13:25:01 -921.221869 11.7162 BFGS: 292 13:25:01 -922.504848 11.7125 BFGS: 293 13:25:02 -923.865458 11.9239 BFGS: 294 13:25:02 -925.218297 12.1981 BFGS: 295 13:25:02 -926.547560 12.4511 BFGS: 296 13:25:02 -927.848282 12.6908 BFGS: 297 13:25:02 -929.116714 13.0399 BFGS: 298 13:25:02 -930.343825 13.3774 BFGS: 299 13:25:02 -931.520847 13.6856 BFGS: 300 13:25:02 -932.642559 13.9813 BFGS: 301 13:25:02 -933.716018 14.2539 BFGS: 302 13:25:03 -934.734469 14.5118 BFGS: 303 13:25:03 -935.720432 14.7703 BFGS: 304 13:25:03 -936.768283 15.0815 BFGS: 305 13:25:03 -938.842882 16.0818 BFGS: 306 13:25:03 -940.962175 17.2041 BFGS: 307 13:25:03 -942.955737 17.8965 BFGS: 308 13:25:03 -945.334283 19.1284 BFGS: 309 13:25:03 -947.388678 20.5249 BFGS: 310 13:25:03 -949.108207 21.3675 BFGS: 311 13:25:03 -950.820893 22.0041 BFGS: 312 13:25:03 -952.833484 22.4501 BFGS: 313 13:25:04 -955.326184 22.5585 BFGS: 314 13:25:04 -957.775957 22.8701 BFGS: 315 13:25:04 -960.073671 22.9645 BFGS: 316 13:25:04 -962.245300 22.9997 BFGS: 317 13:25:04 -964.305171 22.9613 BFGS: 318 13:25:04 -966.262764 22.8807 BFGS: 319 13:25:04 -968.121911 22.7633 BFGS: 320 13:25:04 -969.888916 22.6109 BFGS: 321 13:25:05 -971.568216 22.4317 BFGS: 322 13:25:05 -973.171224 22.2257 BFGS: 323 13:25:05 -974.705115 21.9918 BFGS: 324 13:25:05 -976.190733 21.7358 BFGS: 325 13:25:05 -977.616630 21.4782 BFGS: 326 13:25:05 -978.995512 21.2429 BFGS: 327 13:25:05 -980.347554 21.0322 BFGS: 328 13:25:06 -981.688227 20.8552 BFGS: 329 13:25:06 -983.034528 20.7038 BFGS: 330 13:25:06 -984.395368 20.5807 BFGS: 331 13:25:06 -985.785467 20.4757 BFGS: 332 13:25:06 -987.208278 20.3937 BFGS: 333 13:25:06 -988.683193 20.3239 BFGS: 334 13:25:06 -990.202961 20.2747 BFGS: 335 13:25:06 -991.805880 20.2337 BFGS: 336 13:25:06 -993.463142 20.2167 BFGS: 337 13:25:07 -995.246700 20.2062 BFGS: 338 13:25:07 -997.100018 20.2170 BFGS: 339 13:25:07 -999.145627 20.2294 BFGS: 340 13:25:07 -1001.312593 20.2507 BFGS: 341 13:25:07 -1003.754348 20.2291 BFGS: 342 13:25:07 -1006.375996 20.1786 BFGS: 343 13:25:08 -1009.335728 19.9590 BFGS: 344 13:25:08 -1012.464277 19.6995 BFGS: 345 13:25:08 -1014.832666 19.1387 BFGS: 346 13:25:09 -1018.204522 18.6786 BFGS: 347 13:25:09 -1020.149835 17.7064 BFGS: 348 13:25:09 -1022.771490 16.7824 BFGS: 349 13:25:09 -1024.641717 15.3305 BFGS: 350 13:25:09 -1026.617193 14.1316 BFGS: 351 13:25:09 -1028.133640 13.7152 BFGS: 352 13:25:10 -1029.583298 13.2515 BFGS: 353 13:25:10 -1030.736337 12.8975 BFGS: 354 13:25:10 -1031.815061 12.5414 BFGS: 355 13:25:10 -1032.724974 12.2732 BFGS: 356 13:25:10 -1033.582497 12.0261 BFGS: 357 13:25:10 -1034.355205 11.8443 BFGS: 358 13:25:10 -1035.089738 11.6803 BFGS: 359 13:25:11 -1035.777192 11.5531 BFGS: 360 13:25:11 -1036.434482 11.4462 BFGS: 361 13:25:11 -1037.057128 11.3632 BFGS: 362 13:25:11 -1037.650617 11.2953 BFGS: 363 13:25:11 -1038.213007 11.2440 BFGS: 364 13:25:11 -1038.747074 11.2043 BFGS: 365 13:25:12 -1039.253171 11.1769 BFGS: 366 13:25:12 -1039.735298 11.1587 BFGS: 367 13:25:12 -1040.194929 11.1491 BFGS: 368 13:25:12 -1040.639870 11.1471 BFGS: 369 13:25:12 -1041.065417 11.1522 BFGS: 370 13:25:12 -1041.481393 11.1627 BFGS: 371 13:25:13 -1041.898920 11.1755 BFGS: 372 13:25:13 -1042.311986 11.1932 BFGS: 373 13:25:13 -1042.722519 11.2148 BFGS: 374 13:25:13 -1043.131977 11.2390 BFGS: 375 13:25:13 -1043.542329 11.2654 BFGS: 376 13:25:13 -1043.957570 11.2949 BFGS: 377 13:25:14 -1044.379567 11.3251 BFGS: 378 13:25:14 -1044.811031 11.3580 BFGS: 379 13:25:14 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-1628.272239 8.4433 BFGS: 680 13:26:13 -1628.753566 8.5860 BFGS: 681 13:26:13 -1629.204539 8.7220 BFGS: 682 13:26:13 -1629.636650 8.8423 BFGS: 683 13:26:13 -1630.059766 8.9464 BFGS: 684 13:26:14 -1630.476938 9.0238 BFGS: 685 13:26:14 -1630.895099 9.0849 BFGS: 686 13:26:14 -1631.314420 9.1070 BFGS: 687 13:26:14 -1631.743593 9.1123 BFGS: 688 13:26:14 -1632.179068 9.0651 BFGS: 689 13:26:14 -1632.631780 9.0135 BFGS: 690 13:26:14 -1633.092878 8.8865 BFGS: 691 13:26:14 -1633.582817 9.0995 BFGS: 692 13:26:15 -1634.076753 9.5473 BFGS: 693 13:26:15 -1634.609512 9.6741 BFGS: 694 13:26:15 -1635.136596 10.0419 BFGS: 695 13:26:15 -1635.702334 10.0460 BFGS: 696 13:26:15 -1636.261421 10.2190 BFGS: 697 13:26:15 -1636.853829 10.0795 BFGS: 698 13:26:15 -1637.446371 9.9916 BFGS: 699 13:26:16 -1638.056914 9.6509 BFGS: 700 13:26:16 -1638.665533 9.2655 BFGS: 701 13:26:16 -1639.279761 8.6522 BFGS: 702 13:26:16 -1639.886800 7.9162 BFGS: 703 13:26:16 -1640.486015 6.9345 BFGS: 704 13:26:16 -1641.060456 5.7643 BFGS: 705 13:26:16 -1641.598828 4.6439 BFGS: 706 13:26:17 -1642.075190 3.9669 BFGS: 707 13:26:17 -1642.449701 3.5695 BFGS: 708 13:26:17 -1642.651430 4.0671 BFGS: 709 13:26:17 -1642.740235 4.4587 BFGS: 710 13:26:17 -1642.972086 5.6166 BFGS: 711 13:26:17 -1643.183506 7.0520 BFGS: 712 13:26:17 -1643.433691 7.7224 BFGS: 713 13:26:18 -1643.695451 8.1480 BFGS: 714 13:26:18 -1643.908308 6.7194 BFGS: 715 13:26:18 -1644.010390 5.7107 BFGS: 716 13:26:18 -1644.069481 4.5609 BFGS: 717 13:26:18 -1644.095206 5.2234 BFGS: 718 13:26:18 -1644.113296 5.3646 BFGS: 719 13:26:18 -1644.132686 5.9120 BFGS: 720 13:26:19 -1644.143007 6.1307 BFGS: 721 13:26:19 -1644.149220 6.1788 BFGS: 722 13:26:19 -1644.153568 6.1708 BFGS: 723 13:26:19 -1644.157682 6.1331 BFGS: 724 13:26:19 -1644.162343 6.1402 BFGS: 725 13:26:19 -1644.167561 6.1821 BFGS: 726 13:26:19 -1644.173987 6.3145 BFGS: 727 13:26:19 -1644.180549 6.3987 BFGS: 728 13:26:20 -1644.187675 6.4738 BFGS: 729 13:26:20 -1644.193753 6.3728 BFGS: 730 13:26:20 -1644.197926 6.2231 BFGS: 731 13:26:20 -1644.200627 5.9942 BFGS: 732 13:26:20 -1644.202215 5.8800 BFGS: 733 13:26:20 -1644.203124 5.7982 BFGS: 734 13:26:20 -1644.203598 5.8022 BFGS: 735 13:26:20 -1644.203834 5.8123 BFGS: 736 13:26:20 -1644.203942 5.8329 BFGS: 737 13:26:21 -1644.203993 5.8490 BFGS: 738 13:26:21 -1644.204025 5.8641 BFGS: 739 13:26:21 -1644.204048 5.8773 BFGS: 740 13:26:21 -1644.204079 5.8912 BFGS: 741 13:26:21 -1644.204097 5.8975 BFGS: 742 13:26:21 -1644.204107 5.8935 BFGS: 743 13:26:21 -1644.204111 5.8919 BFGS: 744 13:26:21 -1644.204112 5.8875 BFGS: 745 13:26:22 -1644.204113 5.8883 BFGS: 746 13:26:22 -1644.204113 5.8887 BFGS: 747 13:26:22 -1644.204113 5.8888 BFGS: 748 13:26:22 -1644.204113 5.8889 BFGS: 749 13:26:22 -1644.204113 5.8890 BFGS: 750 13:26:22 -1644.204113 5.8891 BFGS: 751 13:26:22 -1644.204113 5.8891 BFGS: 752 13:26:22 -1644.204113 5.8891 BFGS: 753 13:26:23 -1644.204113 5.8892 BFGS: 754 13:26:23 -1644.204113 5.8894 BFGS: 755 13:26:23 -1644.204113 5.8896 BFGS: 756 13:26:23 -1644.204113 5.8900 BFGS: 757 13:26:23 -1644.204114 5.8905 BFGS: 758 13:26:23 -1644.204117 5.8914 BFGS: 759 13:26:23 -1644.204123 5.8928 BFGS: 760 13:26:23 -1644.204140 5.8950 BFGS: 761 13:26:24 -1644.204184 5.8986 BFGS: 762 13:26:24 -1644.204300 5.9041 BFGS: 763 13:26:24 -1644.204602 5.9125 BFGS: 764 13:26:24 -1644.205394 5.9247 BFGS: 765 13:26:24 -1644.207467 5.9410 BFGS: 766 13:26:24 -1644.212879 5.9578 BFGS: 767 13:26:24 -1644.226934 5.9602 BFGS: 768 13:26:25 -1644.262912 5.8999 BFGS: 769 13:26:25 -1644.351538 5.6447 BFGS: 770 13:26:25 -1644.541133 5.1117 BFGS: 771 13:26:25 -1644.769479 4.5996 BFGS: 772 13:26:25 -1645.030663 3.9413 BFGS: 773 13:26:25 -1645.289541 3.1641 BFGS: 774 13:26:25 -1645.486220 2.2248 BFGS: 775 13:26:25 -1645.557756 2.2636 BFGS: 776 13:26:26 -1645.577353 2.4070 BFGS: 777 13:26:26 -1645.590551 2.7823 BFGS: 778 13:26:26 -1645.592889 2.7863 BFGS: 779 13:26:26 -1645.607475 2.8598 BFGS: 780 13:26:26 -1645.623470 2.8408 BFGS: 781 13:26:26 -1645.683488 3.0337 BFGS: 782 13:26:26 -1645.776359 3.5237 BFGS: 783 13:26:26 -1645.886016 3.7913 BFGS: 784 13:26:27 -1646.009731 3.9083 BFGS: 785 13:26:27 -1646.143372 3.9178 BFGS: 786 13:26:27 -1646.283149 3.8463 BFGS: 787 13:26:27 -1646.426397 3.7142 BFGS: 788 13:26:27 -1646.567665 3.5339 BFGS: 789 13:26:27 -1646.704994 3.3179 BFGS: 790 13:26:27 -1646.832843 3.0885 BFGS: 791 13:26:27 -1646.953999 2.8387 BFGS: 792 13:26:27 -1647.064255 2.5860 BFGS: 793 13:26:28 -1647.163568 2.3415 BFGS: 794 13:26:28 -1647.252233 2.2721 BFGS: 795 13:26:28 -1647.327974 2.2921 BFGS: 796 13:26:28 -1647.391388 2.2987 BFGS: 797 13:26:28 -1647.443222 2.2968 BFGS: 798 13:26:29 -1647.484248 2.2847 BFGS: 799 13:26:29 -1647.513298 2.2697 BFGS: 800 13:26:29 -1647.532468 2.2495 BFGS: 801 13:26:29 -1647.543772 2.2333 BFGS: 802 13:26:29 -1647.548466 2.2688 BFGS: 803 13:26:29 -1647.553393 2.4098 BFGS: 804 13:26:29 -1647.555830 2.4481 BFGS: 805 13:26:29 -1647.569230 2.5943 BFGS: 806 13:26:30 -1647.596339 2.8124 BFGS: 807 13:26:30 -1647.639205 3.1752 BFGS: 808 13:26:30 -1647.702697 3.4727 BFGS: 809 13:26:30 -1647.787359 3.6803 BFGS: 810 13:26:30 -1647.891809 3.7825 BFGS: 811 13:26:30 -1648.013408 3.7586 BFGS: 812 13:26:30 -1648.146671 3.5891 BFGS: 813 13:26:31 -1648.282421 3.2484 BFGS: 814 13:26:31 -1648.411381 2.6920 BFGS: 815 13:26:31 -1648.515231 1.8596 BFGS: 816 13:26:31 -1648.564636 0.5932 BFGS: 817 13:26:31 -1648.568501 0.3421 BFGS: 818 13:26:31 -1648.571291 0.0404 BFGS: 819 13:26:31 -1648.571342 0.0192 BFGS: 820 13:26:31 -1648.571353 0.0031 BFGS: 821 13:26:32 -1648.571354 0.0023 BFGS: 822 13:26:32 -1648.571354 0.0008 BFGS: 823 13:26:32 -1648.571354 0.0003 BFGS: 824 13:26:32 -1648.571354 0.0001 BFGS: 825 13:26:32 -1648.571354 0.0000 BFGS: 826 13:26:32 -1648.571354 0.0000 BFGS: 827 13:26:32 -1648.571354 0.0000 BFGS: 828 13:26:33 -1648.571354 0.0000 BFGS: 829 13:26:33 -1648.571354 0.0000 BFGS: 830 13:26:33 -1648.571354 0.0000 BFGS: 831 13:26:33 -1648.571354 0.0000 BFGS: 832 13:26:33 -1648.571354 0.0000 Minimization converged after 832 steps. Maximum force component: 5.913444680840297e-09 eV/Angstrom Maximum stress component: 1.1263475719450997e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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'] basis = [[2.56336629e-01 3.82978479e-01 8.60623885e-01] [2.43663371e-01 6.17021521e-01 8.60623885e-01] [7.43663371e-01 3.82978479e-01 6.39376115e-01] [7.56336629e-01 6.17021521e-01 6.39376115e-01] [7.43663371e-01 6.17021521e-01 1.39376115e-01] [7.56336629e-01 3.82978479e-01 1.39376115e-01] [2.56336629e-01 6.17021521e-01 3.60623885e-01] [2.43663371e-01 3.82978479e-01 3.60623885e-01] [5.28308264e-01 2.98964723e-01 9.26330818e-01] [9.71691736e-01 7.01035277e-01 9.26330818e-01] [4.71691736e-01 2.98964723e-01 5.73669182e-01] [2.83082645e-02 7.01035277e-01 5.73669182e-01] [4.71691736e-01 7.01035277e-01 7.36691816e-02] [2.83082645e-02 2.98964723e-01 7.36691816e-02] [5.28308264e-01 7.01035277e-01 4.26330818e-01] [9.71691736e-01 2.98964723e-01 4.26330818e-01] [1.37684423e-02 6.16147956e-01 8.71211221e-01] [4.86231558e-01 3.83852044e-01 8.71211221e-01] [9.86231558e-01 6.16147956e-01 6.28788779e-01] [5.13768442e-01 3.83852044e-01 6.28788779e-01] [9.86231558e-01 3.83852044e-01 1.28788779e-01] [5.13768442e-01 6.16147956e-01 1.28788779e-01] [1.37684423e-02 3.83852044e-01 3.71211221e-01] [4.86231558e-01 6.16147956e-01 3.71211221e-01] [4.77486756e-16 2.69336555e-01 2.50000000e-01] [5.00000000e-01 7.30663445e-01 2.50000000e-01] [4.77486756e-16 7.30663445e-01 7.50000000e-01] [5.00000000e-01 2.69336555e-01 7.50000000e-01] [4.77486756e-16 4.97661827e-01 2.50000000e-01] [5.00000000e-01 5.02338173e-01 2.50000000e-01] [4.77486756e-16 5.02338173e-01 7.50000000e-01] [5.00000000e-01 4.97661827e-01 7.50000000e-01] [1.91875315e-01 4.02352404e-01 1.09603283e-01] [3.08124685e-01 5.97647596e-01 1.09603283e-01] [8.08124685e-01 4.02352404e-01 3.90396717e-01] [6.91875315e-01 5.97647596e-01 3.90396717e-01] [8.08124685e-01 5.97647596e-01 8.90396717e-01] [6.91875315e-01 4.02352404e-01 8.90396717e-01] [1.91875315e-01 5.97647596e-01 6.09603283e-01] [3.08124685e-01 4.02352404e-01 6.09603283e-01] [9.65539494e-01 4.08404654e-01 9.54861671e-01] [5.34460506e-01 5.91595346e-01 9.54861671e-01] [3.44605059e-02 4.08404654e-01 5.45138329e-01] [4.65539494e-01 5.91595346e-01 5.45138329e-01] [3.44605059e-02 5.91595346e-01 4.51383291e-02] [4.65539494e-01 4.08404654e-01 4.51383291e-02] [9.65539494e-01 5.91595346e-01 4.54861671e-01] [5.34460506e-01 4.08404654e-01 4.54861671e-01] [4.77486756e-16 8.83183176e-01 2.50000000e-01] [5.00000000e-01 1.16816824e-01 2.50000000e-01] [4.77486756e-16 1.16816824e-01 7.50000000e-01] [5.00000000e-01 8.83183176e-01 7.50000000e-01]] cellpar = Cell([[4.468346057369715, 2.526605733242324e-37, 0.0], [6.268956327037595e-35, 6.025876164840863, 0.0], [0.0, 0.0, 5.303095700986288]]) forces = [[-1.60747797e-10 -4.02970089e-09 -9.25173594e-10] [ 1.60747797e-10 4.02970089e-09 -9.25173594e-10] [ 1.60747797e-10 -4.02970089e-09 9.25173594e-10] [-1.60747797e-10 4.02970089e-09 9.25173594e-10] [ 1.60747797e-10 4.02970089e-09 9.25173594e-10] [-1.60747797e-10 -4.02970089e-09 9.25173594e-10] [-1.60747797e-10 4.02970089e-09 -9.25173594e-10] [ 1.60747797e-10 -4.02970089e-09 -9.25173594e-10] [-2.45539206e-09 5.72071888e-09 4.82308306e-09] [ 2.45539206e-09 -5.72071888e-09 4.82308306e-09] [ 2.45539206e-09 5.72071888e-09 -4.82308306e-09] [-2.45539206e-09 -5.72071888e-09 -4.82308306e-09] [ 2.45539206e-09 -5.72071888e-09 -4.82308306e-09] [-2.45539206e-09 5.72071888e-09 -4.82308306e-09] [-2.45539206e-09 -5.72071888e-09 4.82308306e-09] [ 2.45539206e-09 5.72071888e-09 4.82308306e-09] [-5.91344468e-09 1.30516582e-10 -7.96674694e-10] [ 5.91344468e-09 -1.30516582e-10 -7.96674694e-10] [ 5.91344468e-09 1.30516582e-10 7.96674694e-10] [-5.91344468e-09 -1.30516582e-10 7.96674694e-10] [ 5.91344468e-09 -1.30516582e-10 7.96674694e-10] [-5.91344468e-09 1.30516582e-10 7.96674694e-10] [-5.91344468e-09 -1.30516582e-10 -7.96674694e-10] [ 5.91344468e-09 1.30516582e-10 -7.96674694e-10] [-1.11034461e-28 1.86751848e-09 1.33868956e-28] [ 8.45976844e-29 -1.86751848e-09 -6.69344780e-29] [-2.81992281e-29 -1.86751848e-09 -1.00401717e-28] [-2.81992281e-29 1.86751848e-09 -6.69344780e-29] [-7.16986952e-45 -6.89185625e-10 0.00000000e+00] [ 2.81992281e-29 6.89185625e-10 0.00000000e+00] [ 7.16986952e-45 6.89185625e-10 0.00000000e+00] [-3.52490352e-29 -6.89185625e-10 0.00000000e+00] [-1.24014983e-10 -2.13146081e-09 -1.73189636e-09] [ 1.24014983e-10 2.13146081e-09 -1.73189636e-09] [ 1.24014983e-10 -2.13146081e-09 1.73189636e-09] [-1.24014983e-10 2.13146081e-09 1.73189636e-09] [ 1.24014983e-10 2.13146081e-09 1.73189636e-09] [-1.24014983e-10 -2.13146081e-09 1.73189636e-09] [-1.24014983e-10 2.13146081e-09 -1.73189636e-09] [ 1.24014983e-10 -2.13146081e-09 -1.73189636e-09] [ 6.61851596e-10 -2.50057355e-09 4.12029322e-09] [-6.61851596e-10 2.50057355e-09 4.12029322e-09] [-6.61851596e-10 -2.50057355e-09 -4.12029322e-09] [ 6.61851596e-10 2.50057355e-09 -4.12029322e-09] [-6.61851596e-10 2.50057355e-09 -4.12029322e-09] [ 6.61851596e-10 -2.50057355e-09 -4.12029322e-09] [ 6.61851596e-10 2.50057355e-09 4.12029322e-09] [-6.61851596e-10 -2.50057355e-09 4.12029322e-09] [ 5.63984563e-29 2.06570233e-09 0.00000000e+00] [-2.81992281e-29 -2.06570233e-09 -3.34672390e-29] [-5.63984563e-29 -2.06570233e-09 0.00000000e+00] [ 3.17241316e-29 2.06570233e-09 -5.85676683e-29]] stress = [ 1.14403806e-11 8.87288584e-11 1.12634757e-10 0.00000000e+00 0.00000000e+00 -1.17190774e-31] energy per atom = -31.703295267844673 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0