element(s): ['C', 'O'] AFLOW prototype label: AB_cP8_198_a_a Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6402', '0.45400088', '0.57106038'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0.45400088 0.45400088 0.45400088] [0.57106038 0.57106038 0.57106038]] spacegroup = 198 cell = [[5.6402, 0, 0], [0, 5.6402, 0], [0, 0, 5.6402]] ========================================= Step Time Energy fmax BFGS: 0 11:36:27 -45.041855 25.391622 BFGS: 1 11:36:27 -47.363500 7.141062 BFGS: 2 11:36:27 -47.846158 3.575462 BFGS: 3 11:36:27 -47.949244 1.590396 BFGS: 4 11:36:27 -47.967415 0.239417 BFGS: 5 11:36:28 -47.967940 0.051985 BFGS: 6 11:36:28 -47.968122 0.061677 BFGS: 7 11:36:28 -47.969144 0.236002 BFGS: 8 11:36:28 -47.971329 0.477590 BFGS: 9 11:36:28 -47.976679 0.801677 BFGS: 10 11:36:28 -47.982406 0.969648 BFGS: 11 11:36:28 -47.984773 1.509638 BFGS: 12 11:36:28 -47.986205 0.737363 BFGS: 13 11:36:28 -47.988480 0.561143 BFGS: 14 11:36:28 -47.993726 0.156997 BFGS: 15 11:36:28 -47.994781 0.251596 BFGS: 16 11:36:28 -47.951506 0.462471 BFGS: 17 11:36:28 -47.995553 0.177674 BFGS: 18 11:36:28 -47.996142 0.136139 BFGS: 19 11:36:28 -47.943565 0.884300 BFGS: 20 11:36:28 -47.996842 0.077629 BFGS: 21 11:36:28 -47.997405 0.044469 BFGS: 22 11:36:28 -47.937350 0.899453 BFGS: 23 11:36:28 -47.995204 0.438906 BFGS: 24 11:36:28 -47.990781 0.223852 BFGS: 25 11:36:28 -47.991888 0.149939 BFGS: 26 11:36:28 -47.990647 0.765171 BFGS: 27 11:36:28 -47.992886 0.076517 BFGS: 28 11:36:28 -47.993637 0.040876 BFGS: 29 11:36:28 -47.982428 0.801185 BFGS: 30 11:36:28 -47.994421 0.046270 BFGS: 31 11:36:28 -47.995079 0.049731 BFGS: 32 11:36:28 -47.976117 0.705465 BFGS: 33 11:36:28 -47.995832 0.050307 BFGS: 34 11:36:28 -47.996481 0.050530 BFGS: 35 11:36:28 -47.969943 0.605541 BFGS: 36 11:36:28 -47.997232 0.048303 BFGS: 37 11:36:28 -47.997876 0.046566 BFGS: 38 11:36:28 -47.963704 0.536870 BFGS: 39 11:36:28 -47.998607 0.043408 BFGS: 40 11:36:28 -47.995982 0.456251 BFGS: 41 11:36:28 -47.998741 0.042011 BFGS: 42 11:36:28 -47.998822 0.443973 BFGS: 43 11:36:28 -47.998843 0.040359 BFGS: 44 11:36:28 -47.998939 0.038869 BFGS: 45 11:36:28 -48.002540 0.310512 BFGS: 46 11:36:28 -48.004801 0.545961 BFGS: 47 11:36:28 -48.006468 0.701320 BFGS: 48 11:36:28 -48.008560 0.722470 BFGS: 49 11:36:28 -48.004060 0.623921 BFGS: 50 11:36:28 -48.013098 0.100117 BFGS: 51 11:36:28 -48.013193 0.019553 BFGS: 52 11:36:28 -48.013248 0.021283 BFGS: 53 11:36:28 -48.013460 0.092763 BFGS: 54 11:36:28 -48.013869 0.168983 BFGS: 55 11:36:28 -47.985753 0.755162 BFGS: 56 11:36:28 -48.014062 0.098066 BFGS: 57 11:36:28 -48.014137 0.056645 BFGS: 58 11:36:28 -48.014213 0.023419 BFGS: 59 11:36:28 -48.014231 0.033353 BFGS: 60 11:36:28 -48.014422 0.101043 BFGS: 61 11:36:28 -48.007074 0.378391 BFGS: 62 11:36:28 -48.014470 0.064713 BFGS: 63 11:36:28 -48.014488 0.042864 BFGS: 64 11:36:28 -48.014505 0.012795 BFGS: 65 11:36:28 -48.014510 0.013931 BFGS: 66 11:36:28 -48.014578 0.056327 BFGS: 67 11:36:28 -48.011517 0.560298 BFGS: 68 11:36:28 -48.014602 0.034671 BFGS: 69 11:36:28 -48.014613 0.021046 BFGS: 70 11:36:28 -48.014628 0.014827 BFGS: 71 11:36:28 -48.014631 0.019013 BFGS: 72 11:36:28 -48.014673 0.051932 BFGS: 73 11:36:28 -48.013368 0.378236 BFGS: 74 11:36:28 -48.014682 0.036840 BFGS: 75 11:36:28 -48.014686 0.027057 BFGS: 76 11:36:28 -48.014691 0.011104 BFGS: 77 11:36:28 -48.014692 0.011753 BFGS: 78 11:36:28 -48.014714 0.033330 BFGS: 79 11:36:29 -48.013235 0.520398 BFGS: 80 11:36:29 -48.014723 0.021070 BFGS: 81 11:36:29 -48.014728 0.013079 BFGS: 82 11:36:29 -48.014737 0.013412 BFGS: 83 11:36:29 -48.014739 0.016648 BFGS: 84 11:36:29 -48.014761 0.040843 BFGS: 85 11:36:29 -48.012579 0.707271 BFGS: 86 11:36:29 -48.014766 0.029940 BFGS: 87 11:36:29 -48.014768 0.022711 BFGS: 88 11:36:29 -48.014770 0.010289 BFGS: 89 11:36:29 -48.014771 0.010727 BFGS: 90 11:36:29 -48.014782 0.024281 BFGS: 91 11:36:29 -48.012025 0.687803 BFGS: 92 11:36:29 -48.014788 0.015161 BFGS: 93 11:36:29 -48.014790 0.011826 BFGS: 94 11:36:29 -48.014795 0.011188 BFGS: 95 11:36:29 -48.014774 0.444658 BFGS: 96 11:36:29 -48.014795 0.009619 BFGS: 97 11:36:29 -48.014796 0.009078 BFGS: 98 11:36:29 -48.012648 0.689422 BFGS: 99 11:36:29 -48.014796 0.009243 BFGS: 100 11:36:29 -48.014797 0.009358 BFGS: 101 11:36:29 -48.007872 0.689323 BFGS: 102 11:36:29 -48.014799 0.009504 BFGS: 103 11:36:29 -48.014766 0.447329 BFGS: 104 11:36:29 -48.014799 0.009455 BFGS: 105 11:36:29 -48.014799 0.009422 BFGS: 106 11:36:29 -48.014627 0.696332 BFGS: 107 11:36:29 -48.014800 0.009366 BFGS: 108 11:36:29 -48.014800 0.009324 BFGS: 109 11:36:29 -48.014384 0.697781 BFGS: 110 11:36:29 -48.014800 0.009271 BFGS: 111 11:36:29 -48.014800 0.009230 BFGS: 112 11:36:29 -48.013010 0.703088 BFGS: 113 11:36:29 -48.014801 0.009134 BFGS: 114 11:36:29 -48.014796 0.444499 BFGS: 115 11:36:29 -48.014801 0.009165 BFGS: 116 11:36:29 -48.014801 0.009191 BFGS: 117 11:36:29 -48.014787 0.692619 BFGS: 118 11:36:29 -48.014801 0.009232 BFGS: 119 11:36:29 -48.014801 0.009266 BFGS: 120 11:36:29 -48.014800 0.010091 BFGS: 121 11:36:29 -48.014800 0.010208 BFGS: 122 11:36:29 -48.014734 0.691994 BFGS: 123 11:36:29 -48.014800 0.449169 BFGS: 124 11:36:29 -48.014753 0.074055 BFGS: 125 11:36:29 -48.014773 0.053064 BFGS: 126 11:36:29 -48.014789 0.010117 BFGS: 127 11:36:29 -48.014789 0.010138 BFGS: 128 11:36:29 -47.990754 0.704341 BFGS: 129 11:36:29 -48.014796 0.009841 BFGS: 130 11:36:29 -48.014690 0.693399 BFGS: 131 11:36:29 -48.014796 0.009596 BFGS: 132 11:36:29 -48.014797 0.009476 BFGS: 133 11:36:29 -48.014800 0.017577 BFGS: 134 11:36:29 -48.014698 0.696593 BFGS: 135 11:36:29 -48.014800 0.014132 BFGS: 136 11:36:29 -48.014800 0.011891 BFGS: 137 11:36:29 -48.014800 0.009545 BFGS: 138 11:36:29 -48.014800 0.009673 BFGS: 139 11:36:29 -48.014757 0.453828 BFGS: 140 11:36:29 -48.014800 0.009546 BFGS: 141 11:36:29 -48.014800 0.009472 BFGS: 142 11:36:29 -48.014801 0.011648 BFGS: 143 11:36:29 -48.014791 0.439789 BFGS: 144 11:36:29 -48.014801 0.010199 BFGS: 145 11:36:29 -48.014801 0.009271 BFGS: 146 11:36:29 -48.014801 0.009409 BFGS: 147 11:36:29 -48.014801 0.009462 BFGS: 148 11:36:30 -48.014798 0.448951 BFGS: 149 11:36:30 -48.014801 0.009414 BFGS: 150 11:36:30 -48.014801 0.009387 BFGS: 151 11:36:30 -48.014801 0.009679 BFGS: 152 11:36:30 -48.014797 0.694184 BFGS: 153 11:36:30 -48.014801 0.009044 BFGS: 154 11:36:30 -48.014801 0.009143 BFGS: 155 11:36:30 -48.014801 0.009371 BFGS: 156 11:36:30 -48.014801 0.009394 BFGS: 157 11:36:30 -48.014800 0.447434 BFGS: 158 11:36:30 -48.014801 0.009372 BFGS: 159 11:36:30 -48.014801 0.009359 BFGS: 160 11:36:30 -48.014800 0.449062 BFGS: 161 11:36:30 -48.014801 0.009326 BFGS: 162 11:36:30 -48.014801 0.009306 BFGS: 163 11:36:30 -48.014795 0.694083 BFGS: 164 11:36:30 -48.014801 0.009307 BFGS: 165 11:36:30 -48.014801 0.009307 BFGS: 166 11:36:30 -48.014801 0.009307 BFGS: 167 11:36:30 -48.014801 0.009307 BFGS: 168 11:36:30 -48.014801 0.009308 BFGS: 169 11:36:30 -48.014801 0.009308 BFGS: 170 11:36:30 -48.014801 0.009308 BFGS: 171 11:36:30 -48.014801 0.009308 BFGS: 172 11:36:30 -48.014801 0.009308 BFGS: 173 11:36:30 -48.014801 0.009308 BFGS: 174 11:36:30 -48.014801 0.009308 BFGS: 175 11:36:30 -48.014801 0.009308 BFGS: 176 11:36:30 -48.014801 0.009308 BFGS: 177 11:36:30 -48.014801 0.009308 BFGS: 178 11:36:30 -48.014801 0.009308 BFGS: 179 11:36:30 -48.014801 0.445745 BFGS: 180 11:36:30 -48.014801 0.009689 BFGS: 181 11:36:30 -48.014801 0.009595 BFGS: 182 11:36:30 -48.014801 0.009255 BFGS: 183 11:36:30 -48.014801 0.009236 BFGS: 184 11:36:30 -48.014800 0.694010 BFGS: 185 11:36:30 -48.014801 0.009271 BFGS: 186 11:36:30 -48.014801 0.009292 BFGS: 187 11:36:30 -48.014801 0.009565 BFGS: 188 11:36:30 -48.014801 0.009671 BFGS: 189 11:36:30 -48.014792 0.692939 BFGS: 190 11:36:30 -48.014801 0.009577 BFGS: 191 11:36:30 -48.014801 0.009511 BFGS: 192 11:36:30 -48.014801 0.009233 BFGS: 193 11:36:30 -48.014801 0.009190 BFGS: 194 11:36:30 -48.014795 0.443574 BFGS: 195 11:36:30 -48.014801 0.009239 BFGS: 196 11:36:30 -48.014801 0.445555 BFGS: 197 11:36:30 -48.014801 0.009306 BFGS: 198 11:36:30 -48.014801 0.009327 BFGS: 199 11:36:30 -48.014801 0.009350 BFGS: 200 11:36:30 -48.014801 0.009367 BFGS: 201 11:36:30 -48.014801 0.450787 BFGS: 202 11:36:30 -48.014801 0.009357 BFGS: 203 11:36:30 -48.014801 0.009350 BFGS: 204 11:36:30 -48.014801 0.009314 BFGS: 205 11:36:30 -48.014801 0.009305 BFGS: 206 11:36:30 -48.014801 0.445504 BFGS: 207 11:36:30 -48.014801 0.009313 BFGS: 208 11:36:30 -48.014801 0.009319 BFGS: 209 11:36:30 -48.014801 0.009323 BFGS: 210 11:36:30 -48.014801 0.009326 BFGS: 211 11:36:30 -48.014801 0.009327 BFGS: 212 11:36:30 -48.014801 0.009328 BFGS: 213 11:36:30 -48.014801 0.009329 BFGS: 214 11:36:30 -48.014801 0.445855 BFGS: 215 11:36:30 -48.014801 0.009366 BFGS: 216 11:36:31 -48.014801 0.009355 BFGS: 217 11:36:31 -48.014801 0.009317 BFGS: 218 11:36:31 -48.014801 0.009310 BFGS: 219 11:36:31 -48.014801 0.450082 BFGS: 220 11:36:31 -48.014801 0.009317 BFGS: 221 11:36:31 -48.014801 0.009322 BFGS: 222 11:36:31 -48.014801 0.009325 BFGS: 223 11:36:31 -48.014801 0.009327 BFGS: 224 11:36:31 -48.014801 0.009328 BFGS: 225 11:36:31 -48.014801 0.009329 BFGS: 226 11:36:31 -48.014801 0.009329 BFGS: 227 11:36:31 -48.014801 0.009329 BFGS: 228 11:36:31 -48.014801 0.009330 BFGS: 229 11:36:31 -48.014801 0.009330 BFGS: 230 11:36:31 -48.014801 0.009330 BFGS: 231 11:36:31 -48.014801 0.009330 BFGS: 232 11:36:31 -48.014801 0.009330 BFGS: 233 11:36:31 -48.014801 0.009330 BFGS: 234 11:36:31 -48.014801 0.009330 BFGS: 235 11:36:31 -48.014801 0.009330 BFGS: 236 11:36:31 -48.014801 0.009330 BFGS: 237 11:36:31 -48.014801 0.009330 BFGS: 238 11:36:31 -48.014801 0.009330 BFGS: 239 11:36:31 -48.014801 0.009330 BFGS: 240 11:36:31 -48.014801 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0.009354 BFGS: 9706 11:38:33 -48.014801 0.009354 BFGS: 9707 11:38:33 -48.014801 0.009354 BFGS: 9708 11:38:33 -48.014801 0.009354 BFGS: 9709 11:38:33 -48.014801 0.009354 BFGS: 9710 11:38:33 -48.014801 0.009354 BFGS: 9711 11:38:33 -48.014801 0.009354 BFGS: 9712 11:38:33 -48.014801 0.009354 BFGS: 9713 11:38:33 -48.014801 0.009354 BFGS: 9714 11:38:33 -48.014801 0.009354 BFGS: 9715 11:38:33 -48.014801 0.009354 BFGS: 9716 11:38:33 -48.014801 0.009354 BFGS: 9717 11:38:33 -48.014801 0.009354 BFGS: 9718 11:38:33 -48.014801 0.009354 BFGS: 9719 11:38:33 -48.014801 0.009354 BFGS: 9720 11:38:33 -48.014801 0.009354 BFGS: 9721 11:38:33 -48.014801 0.009354 BFGS: 9722 11:38:33 -48.014801 0.009354 BFGS: 9723 11:38:33 -48.014801 0.009354 BFGS: 9724 11:38:33 -48.014801 0.009354 BFGS: 9725 11:38:33 -48.014801 0.009354 BFGS: 9726 11:38:33 -48.014801 0.009354 BFGS: 9727 11:38:33 -48.014801 0.009354 BFGS: 9728 11:38:33 -48.014801 0.009354 BFGS: 9729 11:38:33 -48.014801 0.009354 BFGS: 9730 11:38:33 -48.014801 0.009354 BFGS: 9731 11:38:33 -48.014801 0.009354 BFGS: 9732 11:38:33 -48.014801 0.009354 BFGS: 9733 11:38:33 -48.014801 0.445976 BFGS: 9734 11:38:33 -48.014801 0.012443 BFGS: 9735 11:38:33 -48.014801 0.009648 BFGS: 9736 11:38:33 -48.014801 0.009351 BFGS: 9737 11:38:33 -48.014801 0.009352 BFGS: 9738 11:38:33 -48.014801 0.009352 BFGS: 9739 11:38:33 -48.014801 0.009352 BFGS: 9740 11:38:33 -48.014801 0.009352 BFGS: 9741 11:38:33 -48.014801 0.009352 BFGS: 9742 11:38:33 -48.014801 0.009352 BFGS: 9743 11:38:33 -48.014801 0.009352 BFGS: 9744 11:38:33 -48.014801 0.009352 BFGS: 9745 11:38:33 -48.014801 0.009352 BFGS: 9746 11:38:33 -48.014801 0.009352 BFGS: 9747 11:38:33 -48.014801 0.009352 BFGS: 9748 11:38:33 -48.014801 0.009352 BFGS: 9749 11:38:33 -48.014801 0.009352 BFGS: 9750 11:38:33 -48.014801 0.009352 BFGS: 9751 11:38:33 -48.014801 0.009352 BFGS: 9752 11:38:33 -48.014801 0.009352 BFGS: 9753 11:38:33 -48.014801 0.009352 BFGS: 9754 11:38:33 -48.014801 0.009352 BFGS: 9755 11:38:33 -48.014801 0.009352 BFGS: 9756 11:38:34 -48.014801 0.009352 BFGS: 9757 11:38:34 -48.014801 0.009352 BFGS: 9758 11:38:34 -48.014801 0.009352 BFGS: 9759 11:38:34 -48.014801 0.009352 BFGS: 9760 11:38:34 -48.014801 0.009352 BFGS: 9761 11:38:34 -48.014801 0.009352 BFGS: 9762 11:38:34 -48.014801 0.009352 BFGS: 9763 11:38:34 -48.014801 0.009352 BFGS: 9764 11:38:34 -48.014801 0.009352 BFGS: 9765 11:38:34 -48.014801 0.009352 BFGS: 9766 11:38:34 -48.014801 0.009352 BFGS: 9767 11:38:34 -48.014801 0.009352 BFGS: 9768 11:38:34 -48.014801 0.009352 BFGS: 9769 11:38:34 -48.014801 0.009352 BFGS: 9770 11:38:34 -48.014801 0.009352 BFGS: 9771 11:38:34 -48.014801 0.009352 BFGS: 9772 11:38:34 -48.014801 0.009352 BFGS: 9773 11:38:34 -48.014801 0.009352 BFGS: 9774 11:38:34 -48.014801 0.009352 BFGS: 9775 11:38:34 -48.014801 0.009352 BFGS: 9776 11:38:34 -48.014801 0.009352 BFGS: 9777 11:38:34 -48.014801 0.009352 BFGS: 9778 11:38:34 -48.014801 0.009352 BFGS: 9779 11:38:34 -48.014801 0.009352 BFGS: 9780 11:38:34 -48.014801 0.009352 BFGS: 9781 11:38:34 -48.014801 0.009352 BFGS: 9782 11:38:34 -48.014801 0.450513 BFGS: 9783 11:38:34 -48.014801 0.009149 BFGS: 9784 11:38:34 -48.014801 0.009317 BFGS: 9785 11:38:34 -48.014801 0.009351 BFGS: 9786 11:38:34 -48.014801 0.009367 BFGS: 9787 11:38:34 -48.014801 0.446287 BFGS: 9788 11:38:34 -48.014801 0.009356 BFGS: 9789 11:38:34 -48.014801 0.009349 BFGS: 9790 11:38:34 -48.014801 0.009310 BFGS: 9791 11:38:34 -48.014801 0.009300 BFGS: 9792 11:38:34 -48.014801 0.445463 BFGS: 9793 11:38:34 -48.014801 0.009309 BFGS: 9794 11:38:34 -48.014801 0.009316 BFGS: 9795 11:38:34 -48.014801 0.009320 BFGS: 9796 11:38:34 -48.014801 0.009323 BFGS: 9797 11:38:34 -48.014801 0.009324 BFGS: 9798 11:38:34 -48.014801 0.009326 BFGS: 9799 11:38:34 -48.014801 0.009326 BFGS: 9800 11:38:34 -48.014801 0.009327 BFGS: 9801 11:38:34 -48.014801 0.009327 BFGS: 9802 11:38:34 -48.014801 0.009328 BFGS: 9803 11:38:34 -48.014801 0.009328 BFGS: 9804 11:38:34 -48.014801 0.009328 BFGS: 9805 11:38:34 -48.014801 0.009328 BFGS: 9806 11:38:34 -48.014801 0.009328 BFGS: 9807 11:38:34 -48.014801 0.009328 BFGS: 9808 11:38:34 -48.014801 0.009328 BFGS: 9809 11:38:34 -48.014801 0.009328 BFGS: 9810 11:38:34 -48.014801 0.009328 BFGS: 9811 11:38:34 -48.014801 0.009328 BFGS: 9812 11:38:34 -48.014801 0.009328 BFGS: 9813 11:38:34 -48.014801 0.009328 BFGS: 9814 11:38:34 -48.014801 0.445846 BFGS: 9815 11:38:34 -48.014801 0.009367 BFGS: 9816 11:38:34 -48.014801 0.009354 BFGS: 9817 11:38:34 -48.014801 0.009314 BFGS: 9818 11:38:34 -48.014801 0.009307 BFGS: 9819 11:38:34 -48.014801 0.450057 BFGS: 9820 11:38:34 -48.014801 0.009316 BFGS: 9821 11:38:34 -48.014801 0.009322 BFGS: 9822 11:38:34 -48.014801 0.009325 BFGS: 9823 11:38:34 -48.014801 0.009328 BFGS: 9824 11:38:34 -48.014801 0.009330 BFGS: 9825 11:38:34 -48.014801 0.009331 BFGS: 9826 11:38:34 -48.014801 0.009332 BFGS: 9827 11:38:34 -48.014801 0.009332 BFGS: 9828 11:38:34 -48.014801 0.009333 BFGS: 9829 11:38:34 -48.014801 0.009333 BFGS: 9830 11:38:34 -48.014801 0.009333 BFGS: 9831 11:38:34 -48.014801 0.009333 BFGS: 9832 11:38:34 -48.014801 0.009333 BFGS: 9833 11:38:34 -48.014801 0.009333 BFGS: 9834 11:38:35 -48.014801 0.009333 BFGS: 9835 11:38:35 -48.014801 0.009333 BFGS: 9836 11:38:35 -48.014801 0.009333 BFGS: 9837 11:38:35 -48.014801 0.009333 BFGS: 9838 11:38:35 -48.014801 0.009333 BFGS: 9839 11:38:35 -48.014801 0.009333 BFGS: 9840 11:38:35 -48.014801 0.009333 BFGS: 9841 11:38:35 -48.014801 0.009333 BFGS: 9842 11:38:35 -48.014801 0.445872 BFGS: 9843 11:38:35 -48.014801 0.009327 BFGS: 9844 11:38:35 -48.014801 0.009329 BFGS: 9845 11:38:35 -48.014801 0.009330 BFGS: 9846 11:38:35 -48.014801 0.009331 BFGS: 9847 11:38:35 -48.014801 0.009332 BFGS: 9848 11:38:35 -48.014801 0.009332 BFGS: 9849 11:38:35 -48.014801 0.009333 BFGS: 9850 11:38:35 -48.014801 0.009333 BFGS: 9851 11:38:35 -48.014801 0.009333 BFGS: 9852 11:38:35 -48.014801 0.009333 BFGS: 9853 11:38:35 -48.014801 0.009333 BFGS: 9854 11:38:35 -48.014801 0.009333 BFGS: 9855 11:38:35 -48.014801 0.009333 BFGS: 9856 11:38:35 -48.014801 0.009333 BFGS: 9857 11:38:35 -48.014801 0.009333 BFGS: 9858 11:38:35 -48.014801 0.009333 BFGS: 9859 11:38:35 -48.014801 0.009333 BFGS: 9860 11:38:35 -48.014801 0.009333 BFGS: 9861 11:38:35 -48.014801 0.009333 BFGS: 9862 11:38:35 -48.014801 0.009333 BFGS: 9863 11:38:35 -48.014801 0.009333 BFGS: 9864 11:38:35 -48.014801 0.009333 BFGS: 9865 11:38:35 -48.014801 0.009333 BFGS: 9866 11:38:35 -48.014801 0.009333 BFGS: 9867 11:38:35 -48.014801 0.009333 BFGS: 9868 11:38:35 -48.014801 0.009333 BFGS: 9869 11:38:35 -48.014801 0.009333 BFGS: 9870 11:38:35 -48.014801 0.009333 BFGS: 9871 11:38:35 -48.014801 0.009333 BFGS: 9872 11:38:35 -48.014801 0.009333 BFGS: 9873 11:38:35 -48.014801 0.009333 BFGS: 9874 11:38:35 -48.014801 0.009333 BFGS: 9875 11:38:35 -48.014801 0.009333 BFGS: 9876 11:38:35 -48.014801 0.009333 BFGS: 9877 11:38:35 -48.014801 0.009333 BFGS: 9878 11:38:35 -48.014801 0.009333 BFGS: 9879 11:38:35 -48.014801 0.009333 BFGS: 9880 11:38:35 -48.014801 0.009333 BFGS: 9881 11:38:35 -48.014801 0.009333 BFGS: 9882 11:38:35 -48.014801 0.009333 BFGS: 9883 11:38:35 -48.014801 0.009333 BFGS: 9884 11:38:35 -48.014801 0.009333 BFGS: 9885 11:38:35 -48.014801 0.009333 BFGS: 9886 11:38:35 -48.014801 0.009333 BFGS: 9887 11:38:35 -48.014801 0.009333 BFGS: 9888 11:38:35 -48.014801 0.445872 BFGS: 9889 11:38:35 -48.014801 0.009327 BFGS: 9890 11:38:35 -48.014801 0.009329 BFGS: 9891 11:38:35 -48.014801 0.009330 BFGS: 9892 11:38:35 -48.014801 0.009331 BFGS: 9893 11:38:35 -48.014801 0.009332 BFGS: 9894 11:38:35 -48.014801 0.009332 BFGS: 9895 11:38:35 -48.014801 0.009333 BFGS: 9896 11:38:35 -48.014801 0.009333 BFGS: 9897 11:38:35 -48.014801 0.009333 BFGS: 9898 11:38:35 -48.014801 0.009333 BFGS: 9899 11:38:35 -48.014801 0.009333 BFGS: 9900 11:38:35 -48.014801 0.009333 BFGS: 9901 11:38:35 -48.014801 0.009333 BFGS: 9902 11:38:35 -48.014801 0.009333 BFGS: 9903 11:38:35 -48.014801 0.009333 BFGS: 9904 11:38:35 -48.014801 0.009333 BFGS: 9905 11:38:35 -48.014801 0.009333 BFGS: 9906 11:38:35 -48.014801 0.009333 BFGS: 9907 11:38:35 -48.014801 0.009333 BFGS: 9908 11:38:35 -48.014801 0.009333 BFGS: 9909 11:38:35 -48.014801 0.009333 BFGS: 9910 11:38:35 -48.014801 0.009333 BFGS: 9911 11:38:35 -48.014801 0.009333 BFGS: 9912 11:38:36 -48.014801 0.009333 BFGS: 9913 11:38:36 -48.014801 0.009333 BFGS: 9914 11:38:36 -48.014801 0.009333 BFGS: 9915 11:38:36 -48.014801 0.009333 BFGS: 9916 11:38:36 -48.014801 0.009333 BFGS: 9917 11:38:36 -48.014801 0.009333 BFGS: 9918 11:38:36 -48.014801 0.009333 BFGS: 9919 11:38:36 -48.014801 0.009333 BFGS: 9920 11:38:36 -48.014801 0.009333 BFGS: 9921 11:38:36 -48.014801 0.009333 BFGS: 9922 11:38:36 -48.014801 0.009333 BFGS: 9923 11:38:36 -48.014801 0.009333 BFGS: 9924 11:38:36 -48.014801 0.009333 BFGS: 9925 11:38:36 -48.014801 0.450420 BFGS: 9926 11:38:36 -48.014801 0.009371 BFGS: 9927 11:38:36 -48.014801 0.009359 BFGS: 9928 11:38:36 -48.014801 0.009317 BFGS: 9929 11:38:36 -48.014801 0.009311 BFGS: 9930 11:38:36 -48.014801 0.445517 BFGS: 9931 11:38:36 -48.014801 0.009318 BFGS: 9932 11:38:36 -48.014801 0.009322 BFGS: 9933 11:38:36 -48.014801 0.009325 BFGS: 9934 11:38:36 -48.014801 0.009327 BFGS: 9935 11:38:36 -48.014801 0.009328 BFGS: 9936 11:38:36 -48.014801 0.009329 BFGS: 9937 11:38:36 -48.014801 0.009330 BFGS: 9938 11:38:36 -48.014801 0.009330 BFGS: 9939 11:38:36 -48.014801 0.009330 BFGS: 9940 11:38:36 -48.014801 0.009330 BFGS: 9941 11:38:36 -48.014801 0.009330 BFGS: 9942 11:38:36 -48.014801 0.009330 BFGS: 9943 11:38:36 -48.014801 0.009330 BFGS: 9944 11:38:36 -48.014801 0.009330 BFGS: 9945 11:38:36 -48.014801 0.009330 BFGS: 9946 11:38:36 -48.014801 0.009330 BFGS: 9947 11:38:36 -48.014801 0.009330 BFGS: 9948 11:38:36 -48.014801 0.009330 BFGS: 9949 11:38:36 -48.014801 0.009330 BFGS: 9950 11:38:36 -48.014801 0.009330 BFGS: 9951 11:38:36 -48.014801 0.009330 BFGS: 9952 11:38:36 -48.014801 0.009330 BFGS: 9953 11:38:36 -48.014801 0.009330 BFGS: 9954 11:38:36 -48.014801 0.009330 BFGS: 9955 11:38:36 -48.014801 0.009330 BFGS: 9956 11:38:36 -48.014801 0.009330 BFGS: 9957 11:38:36 -48.014801 0.009330 BFGS: 9958 11:38:36 -48.014801 0.009330 BFGS: 9959 11:38:36 -48.014801 0.009330 BFGS: 9960 11:38:36 -48.014801 0.009330 BFGS: 9961 11:38:36 -48.014801 0.445858 BFGS: 9962 11:38:36 -48.014801 0.009366 BFGS: 9963 11:38:36 -48.014801 0.009353 BFGS: 9964 11:38:36 -48.014801 0.009319 BFGS: 9965 11:38:36 -48.014801 0.009313 BFGS: 9966 11:38:36 -48.014801 0.009313 BFGS: 9967 11:38:36 -48.014801 0.009313 BFGS: 9968 11:38:36 -48.014801 0.009313 BFGS: 9969 11:38:36 -48.014801 0.009313 BFGS: 9970 11:38:36 -48.014801 0.009313 BFGS: 9971 11:38:36 -48.014801 0.009313 BFGS: 9972 11:38:36 -48.014801 0.009313 BFGS: 9973 11:38:36 -48.014801 0.009313 BFGS: 9974 11:38:36 -48.014801 0.009313 BFGS: 9975 11:38:36 -48.014801 0.009313 BFGS: 9976 11:38:36 -48.014801 0.009313 BFGS: 9977 11:38:36 -48.014801 0.009313 BFGS: 9978 11:38:36 -48.014801 0.009313 BFGS: 9979 11:38:36 -48.014801 0.009313 BFGS: 9980 11:38:36 -48.014801 0.009313 BFGS: 9981 11:38:36 -48.014801 0.009313 BFGS: 9982 11:38:36 -48.014801 0.009313 BFGS: 9983 11:38:36 -48.014801 0.009313 BFGS: 9984 11:38:36 -48.014801 0.009313 BFGS: 9985 11:38:36 -48.014801 0.450321 BFGS: 9986 11:38:36 -48.014800 0.010152 BFGS: 9987 11:38:36 -48.014801 0.009711 BFGS: 9988 11:38:36 -48.014801 0.009315 BFGS: 9989 11:38:36 -48.014801 0.009314 BFGS: 9990 11:38:37 -48.014801 0.009314 BFGS: 9991 11:38:37 -48.014801 0.009314 BFGS: 9992 11:38:37 -48.014801 0.009314 BFGS: 9993 11:38:37 -48.014801 0.009314 BFGS: 9994 11:38:37 -48.014801 0.009314 BFGS: 9995 11:38:37 -48.014801 0.009314 BFGS: 9996 11:38:37 -48.014801 0.009314 BFGS: 9997 11:38:37 -48.014801 0.009314 BFGS: 9998 11:38:37 -48.014801 0.009314 BFGS: 9999 11:38:37 -48.014801 0.009314 BFGS: 10000 11:38:37 -48.014801 0.009314 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.004647318652789965 eV/Angstrom Maximum stress component: 0.0004666378681431941 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O'] basis = [[0.44137179 0.44137179 0.44137179] [0.05862821 0.55862821 0.94137179] [0.55862821 0.94137179 0.05862821] [0.94137179 0.05862821 0.55862821] [0.55862821 0.55862821 0.55862821] [0.94137179 0.44137179 0.05862821] [0.44137179 0.05862821 0.94137179] [0.05862821 0.94137179 0.44137179]] cellpar = Cell([5.320778765060317, 5.320778765060317, 5.320778765060317]) forces = [[-0.00186389 -0.00186389 -0.00186389] [ 0.00186389 0.00186389 -0.00186389] [ 0.00186389 -0.00186389 0.00186389] [-0.00186389 0.00186389 0.00186389] [ 0.00464732 0.00464732 0.00464732] [-0.00464732 -0.00464732 0.00464732] [-0.00464732 0.00464732 -0.00464732] [ 0.00464732 -0.00464732 -0.00464732]] stress = [0.00046664 0.00046664 0.00046664 0. 0. 0. ] energy per atom = -5.906837893768386 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0