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