element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB4C4D2_aP44_2_2i_8i_8i_4i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6692', '2.0595391', '2.3540007', '85.9186', '99.9989', '77.5227', '0.12328596', '0.68833214', '0.94405784', '0.24233505', '0.67481761', '0.74329213', '0.28751347', '0.47809483', '0.67755961', '0.32298576', '0.61764881', '0.57358663', '0.21601656', '0.88754503', '0.76943875', '0.18410823', '0.85040683', '0.61525635', '0.80872337', '0.85306044', '0.987039', '0.80784154', '0.85095895', '0.82864111', '0.093406664', '0.66664621', '0.12800664', '0.39756078', '0.54668391', '0.086657763', '0.54004699', '0.091041342', '0.70597518', '0.22102149', '0.63531942', '0.063913038', '0.88981751', '0.80356954', '0.91688319', '0.25865443', '0.61805537', '0.86031968', '0.19858642', '0.81541748', '0.70671696', '0.28467702', '0.58343822', '0.65766836', '0.33073756', '0.15690925', '0.76914264', '0.58763805', '0.17212251', '0.60503015', '0.43834845', '0.29412414', '0.56019633', '0.80033954', '0.10546599', '0.56057226', '0.19971516', '0.28638766', '0.75332662', '0.28533174', '0.070391748', '0.85205765'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.12328596 0.68833214 0.94405784] [0.24233505 0.67481761 0.74329213] [0.28751347 0.47809483 0.67755961] [0.32298576 0.61764881 0.57358663] [0.21601656 0.88754503 0.76943875] [0.18410823 0.85040683 0.61525635] [0.80872337 0.85306044 0.987039 ] [0.80784154 0.85095895 0.82864111] [0.09340666 0.66664621 0.12800664] [0.39756078 0.54668391 0.08665776] [0.54004699 0.09104134 0.70597518] [0.22102149 0.63531942 0.06391304] [0.88981751 0.80356954 0.91688319] [0.25865443 0.61805537 0.86031968] [0.19858642 0.81541748 0.70671696] [0.28467702 0.58343822 0.65766836] [0.33073756 0.15690925 0.76914264] [0.58763805 0.17212251 0.60503015] [0.43834845 0.29412414 0.56019633] [0.80033954 0.10546599 0.56057226] [0.19971516 0.28638766 0.75332662] [0.28533174 0.07039175 0.85205765]] spacegroup = 2 cell = [[4.6692, 0, 0], [2.0776501314948, 9.3892768034125, 0], [-1.908411402862, 1.2235055998199, 10.75498375892]] ========================================= Step Time Energy fmax BFGS: 0 15:56:36 -259.333983 91.505678 BFGS: 1 15:56:36 -303.247238 60.600209 BFGS: 2 15:56:37 -316.944565 25.614439 BFGS: 3 15:56:37 -320.623571 46.066355 BFGS: 4 15:56:37 -323.583613 35.095566 BFGS: 5 15:56:37 -326.475184 20.811076 BFGS: 6 15:56:37 -330.739009 15.906455 BFGS: 7 15:56:37 -334.039491 16.198355 BFGS: 8 15:56:37 -335.373895 16.890774 BFGS: 9 15:56:38 -337.077958 14.019151 BFGS: 10 15:56:38 -338.623835 11.914830 BFGS: 11 15:56:38 -340.219148 12.952843 BFGS: 12 15:56:38 -341.944628 14.559482 BFGS: 13 15:56:38 -343.396901 19.997267 BFGS: 14 15:56:38 -346.739333 30.010192 BFGS: 15 15:56:38 -350.081314 39.182417 BFGS: 16 15:56:39 -352.884593 35.798622 BFGS: 17 15:56:39 -352.883697 77.509144 BFGS: 18 15:56:39 -356.664031 77.133644 BFGS: 19 15:56:39 -361.837901 78.854788 BFGS: 20 15:56:39 -366.595487 97.700890 BFGS: 21 15:56:39 -372.177046 86.270098 BFGS: 22 15:56:39 -376.306521 63.836275 BFGS: 23 15:56:39 -380.822523 52.406205 BFGS: 24 15:56:39 -384.945372 37.102333 BFGS: 25 15:56:39 -388.997995 39.885685 BFGS: 26 15:56:40 -393.160549 47.183223 BFGS: 27 15:56:40 -397.246581 44.852920 BFGS: 28 15:56:40 -400.877227 42.505066 BFGS: 29 15:56:40 -404.360014 42.567387 BFGS: 30 15:56:40 -407.690148 39.353826 BFGS: 31 15:56:40 -410.918766 37.831697 BFGS: 32 15:56:40 -414.217274 41.985354 BFGS: 33 15:56:40 -417.443937 45.587048 BFGS: 34 15:56:41 -420.608143 48.816052 BFGS: 35 15:56:41 -423.706434 49.660643 BFGS: 36 15:56:41 -426.708202 50.999340 BFGS: 37 15:56:41 -429.453544 52.023433 BFGS: 38 15:56:41 -432.123332 52.366962 BFGS: 39 15:56:41 -434.739368 52.680766 BFGS: 40 15:56:41 -437.552639 50.505578 BFGS: 41 15:56:41 -441.130403 44.896277 BFGS: 42 15:56:41 -444.707314 39.402397 BFGS: 43 15:56:42 -448.235104 35.010680 BFGS: 44 15:56:42 -451.725614 30.727276 BFGS: 45 15:56:42 -455.151473 26.656629 BFGS: 46 15:56:42 -458.420198 24.424131 BFGS: 47 15:56:42 -461.700555 22.818803 BFGS: 48 15:56:42 -464.929141 25.245002 BFGS: 49 15:56:42 -468.248403 27.364215 BFGS: 50 15:56:42 -471.559948 30.539955 BFGS: 51 15:56:42 -474.894615 34.128056 BFGS: 52 15:56:42 -478.216116 38.184884 BFGS: 53 15:56:43 -481.514787 42.969649 BFGS: 54 15:56:43 -484.795767 46.767773 BFGS: 55 15:56:43 -488.028792 52.176484 BFGS: 56 15:56:43 -491.274631 55.733213 BFGS: 57 15:56:43 -494.475609 60.300804 BFGS: 58 15:56:43 -497.696323 62.703981 BFGS: 59 15:56:43 -500.851629 66.094333 BFGS: 60 15:56:43 -504.026846 67.722302 BFGS: 61 15:56:43 -507.180493 69.828917 BFGS: 62 15:56:43 -510.351048 71.576970 BFGS: 63 15:56:43 -513.528516 72.747362 BFGS: 64 15:56:43 -516.742208 75.410422 BFGS: 65 15:56:44 -520.057890 75.107010 BFGS: 66 15:56:44 -523.436863 76.701748 BFGS: 67 15:56:44 -526.881293 74.781254 BFGS: 68 15:56:44 -530.330083 74.155729 BFGS: 69 15:56:44 -533.787592 71.256070 BFGS: 70 15:56:44 -537.218409 67.847826 BFGS: 71 15:56:44 -540.718586 64.406609 BFGS: 72 15:56:44 -544.239966 60.128856 BFGS: 73 15:56:45 -547.777709 56.410500 BFGS: 74 15:56:45 -551.334011 54.572731 BFGS: 75 15:56:45 -554.869752 58.342573 BFGS: 76 15:56:45 -558.451437 61.881281 BFGS: 77 15:56:45 -562.078963 65.008102 BFGS: 78 15:56:45 -565.765298 67.570513 BFGS: 79 15:56:45 -569.524672 69.620480 BFGS: 80 15:56:45 -573.158822 70.615545 BFGS: 81 15:56:45 -576.733926 72.564646 BFGS: 82 15:56:45 -580.274091 73.129850 BFGS: 83 15:56:45 -583.979559 72.847187 BFGS: 84 15:56:46 -587.777485 74.645326 BFGS: 85 15:56:46 -591.556033 72.400669 BFGS: 86 15:56:46 -595.330153 73.720487 BFGS: 87 15:56:46 -599.127482 70.699497 BFGS: 88 15:56:46 -602.929560 67.409357 BFGS: 89 15:56:46 -606.690128 64.422977 BFGS: 90 15:56:46 -610.407115 60.964263 BFGS: 91 15:56:46 -614.082878 57.839795 BFGS: 92 15:56:46 -617.702275 54.817414 BFGS: 93 15:56:46 -621.293095 51.626880 BFGS: 94 15:56:46 -624.830185 49.060303 BFGS: 95 15:56:46 -628.342722 46.545089 BFGS: 96 15:56:46 -631.836258 44.391026 BFGS: 97 15:56:46 -635.327621 42.868220 BFGS: 98 15:56:46 -638.812615 41.986007 BFGS: 99 15:56:47 -642.294492 41.829699 BFGS: 100 15:56:47 -645.753670 42.360636 BFGS: 101 15:56:47 -649.171307 43.110731 BFGS: 102 15:56:47 -652.554995 45.242390 BFGS: 103 15:56:47 -655.802974 46.201455 BFGS: 104 15:56:47 -659.023336 48.011452 BFGS: 105 15:56:47 -662.077074 49.670176 BFGS: 106 15:56:47 -665.193698 50.450623 BFGS: 107 15:56:47 -668.208905 51.943780 BFGS: 108 15:56:47 -671.297957 52.440277 BFGS: 109 15:56:48 -674.331318 52.947715 BFGS: 110 15:56:48 -677.354887 53.482647 BFGS: 111 15:56:48 -680.387289 53.834331 BFGS: 112 15:56:48 -683.414914 54.250346 BFGS: 113 15:56:48 -686.441270 54.722118 BFGS: 114 15:56:48 -689.466498 55.240161 BFGS: 115 15:56:48 -692.484368 55.868119 BFGS: 116 15:56:48 -695.499977 56.565298 BFGS: 117 15:56:48 -698.512933 57.384073 BFGS: 118 15:56:49 -701.520985 58.146066 BFGS: 119 15:56:49 -704.527040 59.030384 BFGS: 120 15:56:49 -707.514484 59.462790 BFGS: 121 15:56:49 -710.484621 59.874172 BFGS: 122 15:56:49 -713.421160 59.594159 BFGS: 123 15:56:49 -716.321115 58.915409 BFGS: 124 15:56:49 -719.193541 57.868044 BFGS: 125 15:56:49 -721.989482 56.406491 BFGS: 126 15:56:49 -724.755581 54.934713 BFGS: 127 15:56:49 -727.418200 53.220260 BFGS: 128 15:56:49 -730.050278 51.658058 BFGS: 129 15:56:49 -732.624737 49.912949 BFGS: 130 15:56:49 -735.195148 48.314533 BFGS: 131 15:56:49 -737.766588 46.746571 BFGS: 132 15:56:49 -740.334939 45.367230 BFGS: 133 15:56:50 -742.882193 44.294679 BFGS: 134 15:56:50 -745.369302 43.628586 BFGS: 135 15:56:50 -747.761559 43.408645 BFGS: 136 15:56:50 -750.069160 43.324246 BFGS: 137 15:56:50 -752.351344 43.651536 BFGS: 138 15:56:50 -754.646726 44.054194 BFGS: 139 15:56:50 -756.978976 44.817931 BFGS: 140 15:56:50 -759.045523 46.050620 BFGS: 141 15:56:50 -761.445710 45.729888 BFGS: 142 15:56:50 -763.796252 44.019945 BFGS: 143 15:56:50 -766.138112 43.244312 BFGS: 144 15:56:50 -768.348344 44.253030 BFGS: 145 15:56:50 -770.590114 45.629948 BFGS: 146 15:56:50 -772.805530 45.848983 BFGS: 147 15:56:50 -775.100889 46.311195 BFGS: 148 15:56:51 -777.398335 46.936116 BFGS: 149 15:56:51 -779.689786 47.865550 BFGS: 150 15:56:51 -781.963237 48.885567 BFGS: 151 15:56:51 -784.199120 49.660507 BFGS: 152 15:56:51 -786.384400 50.707881 BFGS: 153 15:56:51 -788.506271 51.541569 BFGS: 154 15:56:51 -790.586149 52.739187 BFGS: 155 15:56:51 -792.600445 54.044163 BFGS: 156 15:56:51 -794.640299 55.616431 BFGS: 157 15:56:51 -796.655012 57.194755 BFGS: 158 15:56:51 -799.173415 57.561913 BFGS: 159 15:56:51 -801.526865 58.997351 BFGS: 160 15:56:51 -804.024238 60.043710 BFGS: 161 15:56:51 -806.618157 61.068369 BFGS: 162 15:56:51 -809.563641 61.289529 BFGS: 163 15:56:52 -812.265985 61.529458 BFGS: 164 15:56:52 -814.617764 62.379533 BFGS: 165 15:56:52 -817.114708 62.560831 BFGS: 166 15:56:52 -819.515958 62.963396 BFGS: 167 15:56:52 -821.888523 63.331320 BFGS: 168 15:56:52 -824.257834 63.486396 BFGS: 169 15:56:52 -826.686466 63.311408 BFGS: 170 15:56:52 -829.152985 62.884762 BFGS: 171 15:56:52 -831.643781 70.729895 BFGS: 172 15:56:52 -834.043237 77.036475 BFGS: 173 15:56:52 -836.766903 92.057068 BFGS: 174 15:56:52 -839.578127 105.369679 BFGS: 175 15:56:52 -842.348898 116.986822 BFGS: 176 15:56:52 -845.163502 126.779514 BFGS: 177 15:56:52 -848.188996 133.071829 BFGS: 178 15:56:52 -851.450469 133.856602 BFGS: 179 15:56:52 -854.967496 128.260277 BFGS: 180 15:56:53 -858.942450 117.565666 BFGS: 181 15:56:53 -862.619010 99.174644 BFGS: 182 15:56:53 -866.439654 93.173530 BFGS: 183 15:56:53 -870.432987 76.058743 BFGS: 184 15:56:53 -874.548135 67.653758 BFGS: 185 15:56:53 -878.829699 58.534937 BFGS: 186 15:56:53 -883.168637 50.472798 BFGS: 187 15:56:53 -887.601652 43.463791 BFGS: 188 15:56:53 -891.888625 42.021169 BFGS: 189 15:56:53 -896.281328 42.744842 BFGS: 190 15:56:53 -900.299591 43.022061 BFGS: 191 15:56:53 -904.305652 42.267111 BFGS: 192 15:56:54 -908.078777 42.499243 BFGS: 193 15:56:54 -911.772198 40.275802 BFGS: 194 15:56:54 -915.196930 41.427487 BFGS: 195 15:56:54 -918.410317 38.585592 BFGS: 196 15:56:54 -921.609116 38.016905 BFGS: 197 15:56:54 -924.701448 36.579984 BFGS: 198 15:56:54 -927.874316 36.468546 BFGS: 199 15:56:54 -930.982399 36.512425 BFGS: 200 15:56:54 -934.177268 35.854423 BFGS: 201 15:56:54 -937.360040 36.451428 BFGS: 202 15:56:54 -940.622449 35.910302 BFGS: 203 15:56:54 -943.828368 37.017036 BFGS: 204 15:56:54 -947.081190 37.359732 BFGS: 205 15:56:54 -950.317642 38.056895 BFGS: 206 15:56:54 -953.530390 38.981624 BFGS: 207 15:56:54 -956.692622 39.986743 BFGS: 208 15:56:55 -959.768307 41.102564 BFGS: 209 15:56:55 -962.738086 42.365686 BFGS: 210 15:56:55 -965.673707 43.401580 BFGS: 211 15:56:55 -968.644794 44.418494 BFGS: 212 15:56:55 -971.776581 45.113837 BFGS: 213 15:56:55 -975.176390 45.256099 BFGS: 214 15:56:55 -978.621454 46.827157 BFGS: 215 15:56:55 -982.190245 47.721803 BFGS: 216 15:56:55 -985.792062 50.072068 BFGS: 217 15:56:55 -989.503197 51.013760 BFGS: 218 15:56:55 -993.253896 52.600264 BFGS: 219 15:56:55 -997.132875 53.846967 BFGS: 220 15:56:55 -1001.028415 54.578682 BFGS: 221 15:56:55 -1005.009222 55.820995 BFGS: 222 15:56:55 -1008.946437 55.955237 BFGS: 223 15:56:55 -1012.898198 56.970620 BFGS: 224 15:56:56 -1016.648156 56.223964 BFGS: 225 15:56:56 -1020.122365 57.778904 BFGS: 226 15:56:56 -1023.697881 55.760942 BFGS: 227 15:56:56 -1026.942304 57.564861 BFGS: 228 15:56:56 -1030.588593 56.172362 BFGS: 229 15:56:56 -1034.368172 55.984166 BFGS: 230 15:56:56 -1038.037506 56.042063 BFGS: 231 15:56:56 -1041.649861 55.508008 BFGS: 232 15:56:56 -1045.082725 55.805910 BFGS: 233 15:56:56 -1048.376770 55.617538 BFGS: 234 15:56:56 -1051.527106 55.584084 BFGS: 235 15:56:56 -1054.658032 55.360286 BFGS: 236 15:56:56 -1057.766064 54.341492 BFGS: 237 15:56:56 -1060.777194 53.808124 BFGS: 238 15:56:56 -1063.683346 52.666536 BFGS: 239 15:56:56 -1066.440694 51.819181 BFGS: 240 15:56:57 -1069.173962 50.927280 BFGS: 241 15:56:57 -1071.767322 49.108834 BFGS: 242 15:56:57 -1074.286390 48.136161 BFGS: 243 15:56:57 -1076.764929 45.190781 BFGS: 244 15:56:57 -1078.922367 44.152369 BFGS: 245 15:56:57 -1081.237683 43.939623 BFGS: 246 15:56:58 -1083.069713 43.931634 BFGS: 247 15:56:58 -1085.146838 43.687935 BFGS: 248 15:56:58 -1086.955220 42.378733 BFGS: 249 15:56:58 -1088.704905 42.394469 BFGS: 250 15:56:58 -1090.415511 40.665995 BFGS: 251 15:56:58 -1092.012693 40.688046 BFGS: 252 15:56:58 -1093.584074 38.957807 BFGS: 253 15:56:58 -1095.086935 38.909454 BFGS: 254 15:56:58 -1096.570182 37.663249 BFGS: 255 15:56:58 -1098.019626 37.277907 BFGS: 256 15:56:59 -1099.450576 36.448790 BFGS: 257 15:56:59 -1100.856057 36.009861 BFGS: 258 15:56:59 -1102.241341 35.480030 BFGS: 259 15:56:59 -1103.595268 35.111062 BFGS: 260 15:56:59 -1104.916577 34.839259 BFGS: 261 15:56:59 -1106.397479 34.196403 BFGS: 262 15:56:59 -1107.648725 34.139343 BFGS: 263 15:56:59 -1108.782182 34.136112 BFGS: 264 15:56:59 -1110.298546 33.778618 BFGS: 265 15:56:59 -1111.999640 32.708400 BFGS: 266 15:56:59 -1114.155763 32.972886 BFGS: 267 15:56:59 -1116.337491 33.436370 BFGS: 268 15:56:59 -1118.642182 34.028906 BFGS: 269 15:56:59 -1121.202673 34.531248 BFGS: 270 15:56:59 -1124.110049 35.177079 BFGS: 271 15:57:00 -1127.466695 36.418254 BFGS: 272 15:57:00 -1131.334550 37.243265 BFGS: 273 15:57:00 -1136.133815 38.368763 BFGS: 274 15:57:00 -1139.398039 47.408875 BFGS: 275 15:57:00 -1144.828908 45.772071 BFGS: 276 15:57:00 -1149.924728 43.698504 BFGS: 277 15:57:00 -1154.328614 41.318282 BFGS: 278 15:57:00 -1157.896383 38.830909 BFGS: 279 15:57:00 -1160.740102 37.262842 BFGS: 280 15:57:00 -1163.096276 37.472985 BFGS: 281 15:57:00 -1165.148970 37.466168 BFGS: 282 15:57:00 -1166.988805 37.289714 BFGS: 283 15:57:00 -1168.736905 36.984049 BFGS: 284 15:57:00 -1170.329579 36.638426 BFGS: 285 15:57:00 -1171.940360 36.114106 BFGS: 286 15:57:01 -1173.401733 35.662746 BFGS: 287 15:57:01 -1174.914290 34.970305 BFGS: 288 15:57:01 -1176.280362 34.431727 BFGS: 289 15:57:01 -1177.714104 33.639884 BFGS: 290 15:57:01 -1179.034405 32.965737 BFGS: 291 15:57:01 -1180.370873 32.160594 BFGS: 292 15:57:01 -1181.650385 31.369212 BFGS: 293 15:57:01 -1182.909103 30.530766 BFGS: 294 15:57:01 -1184.146323 29.670771 BFGS: 295 15:57:01 -1185.342035 28.812249 BFGS: 296 15:57:01 -1186.544459 27.934016 BFGS: 297 15:57:01 -1187.683976 27.619950 BFGS: 298 15:57:01 -1188.841692 27.193568 BFGS: 299 15:57:01 -1189.948969 26.837050 BFGS: 300 15:57:01 -1191.054425 26.433716 BFGS: 301 15:57:02 -1192.134566 26.051655 BFGS: 302 15:57:02 -1193.201850 25.650720 BFGS: 303 15:57:02 -1194.254250 25.263111 BFGS: 304 15:57:02 -1195.291618 24.861405 BFGS: 305 15:57:02 -1196.317293 24.468272 BFGS: 306 15:57:02 -1197.330649 24.071357 BFGS: 307 15:57:02 -1198.332493 23.675437 BFGS: 308 15:57:02 -1199.322584 23.281953 BFGS: 309 15:57:02 -1200.305442 22.892566 BFGS: 310 15:57:02 -1201.277058 22.824702 BFGS: 311 15:57:02 -1202.243995 23.444239 BFGS: 312 15:57:02 -1203.201124 24.048485 BFGS: 313 15:57:02 -1204.152923 24.645787 BFGS: 314 15:57:02 -1205.099188 25.221794 BFGS: 315 15:57:03 -1206.043786 25.786623 BFGS: 316 15:57:03 -1206.983445 26.328197 BFGS: 317 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-2218.410064 19.485294 BFGS: 1257 16:00:12 -2218.898282 19.047734 BFGS: 1258 16:00:13 -2219.414066 18.647423 BFGS: 1259 16:00:13 -2219.961393 18.167979 BFGS: 1260 16:00:13 -2220.543770 18.562268 BFGS: 1261 16:00:13 -2221.166902 19.318781 BFGS: 1262 16:00:14 -2221.848259 20.003184 BFGS: 1263 16:00:14 -2222.516154 20.481406 BFGS: 1264 16:00:14 -2223.179312 20.815085 BFGS: 1265 16:00:14 -2223.851707 20.965612 BFGS: 1266 16:00:14 -2224.539282 20.991014 BFGS: 1267 16:00:15 -2225.240495 20.831427 BFGS: 1268 16:00:15 -2225.956977 20.569952 BFGS: 1269 16:00:15 -2226.678361 20.118022 BFGS: 1270 16:00:15 -2227.405322 19.579184 BFGS: 1271 16:00:16 -2228.116623 18.798877 BFGS: 1272 16:00:16 -2228.818868 17.991506 BFGS: 1273 16:00:16 -2229.476381 16.922975 BFGS: 1274 16:00:16 -2230.112860 16.265658 BFGS: 1275 16:00:17 -2230.646233 15.717735 BFGS: 1276 16:00:17 -2231.161607 16.060215 BFGS: 1277 16:00:17 -2231.592155 15.345906 BFGS: 1278 16:00:17 -2232.073078 15.273489 BFGS: 1279 16:00:18 -2232.470973 15.177392 BFGS: 1280 16:00:18 -2232.993298 15.181223 BFGS: 1281 16:00:18 -2233.395552 15.165126 BFGS: 1282 16:00:18 -2233.893288 14.741292 BFGS: 1283 16:00:19 -2234.301370 14.288833 BFGS: 1284 16:00:19 -2234.721583 13.808740 BFGS: 1285 16:00:19 -2235.110119 14.946230 BFGS: 1286 16:00:19 -2235.454881 15.736958 BFGS: 1287 16:00:20 -2235.773474 16.536753 BFGS: 1288 16:00:20 -2236.051702 16.927336 BFGS: 1289 16:00:20 -2236.317469 17.378944 BFGS: 1290 16:00:20 -2236.563968 17.562703 BFGS: 1291 16:00:21 -2236.806244 17.784547 BFGS: 1292 16:00:21 -2237.040833 17.842719 BFGS: 1293 16:00:21 -2237.275232 17.913323 BFGS: 1294 16:00:21 -2237.508593 17.870553 BFGS: 1295 16:00:22 -2237.744925 17.815333 BFGS: 1296 16:00:22 -2237.984448 17.680914 BFGS: 1297 16:00:22 -2238.231118 17.481639 BFGS: 1298 16:00:22 -2238.485698 17.236873 BFGS: 1299 16:00:23 -2238.754354 16.835593 BFGS: 1300 16:00:23 -2239.038541 16.405280 BFGS: 1301 16:00:23 -2239.352723 15.672277 BFGS: 1302 16:00:23 -2239.691030 14.873623 BFGS: 1303 16:00:24 -2240.065904 13.523107 BFGS: 1304 16:00:24 -2240.416723 12.356545 BFGS: 1305 16:00:24 -2240.808683 11.268944 BFGS: 1306 16:00:24 -2241.196387 10.516106 BFGS: 1307 16:00:25 -2241.552047 9.913902 BFGS: 1308 16:00:25 -2241.854850 11.121452 BFGS: 1309 16:00:25 -2242.165905 10.991328 BFGS: 1310 16:00:25 -2242.419370 11.325460 BFGS: 1311 16:00:26 -2242.633109 11.329054 BFGS: 1312 16:00:26 -2242.845678 11.064829 BFGS: 1313 16:00:26 -2243.039151 10.690181 BFGS: 1314 16:00:26 -2243.225983 10.213865 BFGS: 1315 16:00:27 -2243.395956 9.830461 BFGS: 1316 16:00:27 -2243.558430 9.700695 BFGS: 1317 16:00:27 -2243.705360 9.308023 BFGS: 1318 16:00:28 -2243.848119 9.254403 BFGS: 1319 16:00:28 -2243.977138 8.768915 BFGS: 1320 16:00:28 -2244.111993 9.122718 BFGS: 1321 16:00:28 -2244.226090 8.197053 BFGS: 1322 16:00:29 -2244.335326 9.041854 BFGS: 1323 16:00:29 -2244.445630 8.396732 BFGS: 1324 16:00:29 -2244.521829 8.101011 BFGS: 1325 16:00:29 -2244.591660 7.970266 BFGS: 1326 16:00:30 -2244.668397 7.495148 BFGS: 1327 16:00:30 -2244.734742 7.606276 BFGS: 1328 16:00:30 -2244.796854 7.621866 BFGS: 1329 16:00:30 -2244.849255 8.016646 BFGS: 1330 16:00:31 -2244.920253 8.342212 BFGS: 1331 16:00:31 -2244.999419 8.595661 BFGS: 1332 16:00:31 -2245.089686 8.507373 BFGS: 1333 16:00:31 -2245.176037 8.113535 BFGS: 1334 16:00:32 -2245.240197 7.427831 BFGS: 1335 16:00:32 -2245.279899 6.869905 BFGS: 1336 16:00:32 -2245.309240 6.405061 BFGS: 1337 16:00:32 -2245.340098 6.206594 BFGS: 1338 16:00:33 -2245.379111 6.111756 BFGS: 1339 16:00:33 -2245.422455 6.240478 BFGS: 1340 16:00:33 -2245.457740 6.376669 BFGS: 1341 16:00:33 -2245.485556 6.525614 BFGS: 1342 16:00:34 -2245.514126 6.625899 BFGS: 1343 16:00:34 -2245.548139 6.822776 BFGS: 1344 16:00:34 -2245.585573 6.662916 BFGS: 1345 16:00:34 -2245.620140 6.258149 BFGS: 1346 16:00:35 -2245.650952 5.946788 BFGS: 1347 16:00:35 -2245.680282 5.454306 BFGS: 1348 16:00:35 -2245.710971 5.279907 BFGS: 1349 16:00:35 -2245.749598 5.200933 BFGS: 1350 16:00:36 -2245.809478 5.061796 BFGS: 1351 16:00:36 -2245.894770 5.043306 BFGS: 1352 16:00:36 -2245.971561 4.971431 BFGS: 1353 16:00:37 -2246.045085 4.846694 BFGS: 1354 16:00:37 -2246.111644 4.697448 BFGS: 1355 16:00:37 -2246.171380 4.563305 BFGS: 1356 16:00:37 -2246.224842 4.634891 BFGS: 1357 16:00:38 -2246.275792 4.761123 BFGS: 1358 16:00:38 -2246.328134 4.857742 BFGS: 1359 16:00:38 -2246.384388 4.915314 BFGS: 1360 16:00:38 -2246.447071 4.923156 BFGS: 1361 16:00:39 -2246.516655 4.886578 BFGS: 1362 16:00:39 -2246.592252 4.791882 BFGS: 1363 16:00:39 -2246.671782 4.736584 BFGS: 1364 16:00:39 -2246.753165 4.793783 BFGS: 1365 16:00:40 -2246.829145 4.617262 BFGS: 1366 16:00:40 -2246.875629 4.125977 BFGS: 1367 16:00:40 -2246.918565 3.560155 BFGS: 1368 16:00:40 -2246.978666 3.534166 BFGS: 1369 16:00:41 -2247.030408 3.465971 BFGS: 1370 16:00:41 -2247.081181 3.367677 BFGS: 1371 16:00:41 -2247.121352 3.268411 BFGS: 1372 16:00:42 -2247.148144 3.330194 BFGS: 1373 16:00:42 -2247.164247 3.294061 BFGS: 1374 16:00:42 -2247.178677 3.378018 BFGS: 1375 16:00:42 -2247.197402 3.397199 BFGS: 1376 16:00:43 -2247.220738 3.327360 BFGS: 1377 16:00:43 -2247.244344 3.137609 BFGS: 1378 16:00:43 -2247.264628 3.054939 BFGS: 1379 16:00:43 -2247.281686 3.086072 BFGS: 1380 16:00:44 -2247.297613 3.018195 BFGS: 1381 16:00:44 -2247.311316 2.856561 BFGS: 1382 16:00:44 -2247.323607 2.704624 BFGS: 1383 16:00:44 -2247.337378 2.636707 BFGS: 1384 16:00:45 -2247.354087 2.664500 BFGS: 1385 16:00:45 -2247.371630 2.719243 BFGS: 1386 16:00:45 -2247.388415 2.872466 BFGS: 1387 16:00:45 -2247.405878 3.025049 BFGS: 1388 16:00:46 -2247.427998 3.235236 BFGS: 1389 16:00:46 -2247.454414 3.302275 BFGS: 1390 16:00:46 -2247.480047 3.228866 BFGS: 1391 16:00:46 -2247.499809 2.889577 BFGS: 1392 16:00:47 -2247.518065 2.487764 BFGS: 1393 16:00:47 -2247.541137 2.028226 BFGS: 1394 16:00:47 -2247.570423 2.139910 BFGS: 1395 16:00:47 -2247.598051 2.013043 BFGS: 1396 16:00:48 -2247.616561 1.981606 BFGS: 1397 16:00:48 -2247.627700 1.983874 BFGS: 1398 16:00:48 -2247.636527 2.082208 BFGS: 1399 16:00:48 -2247.644947 2.121086 BFGS: 1400 16:00:49 -2247.654074 2.153929 BFGS: 1401 16:00:49 -2247.665050 2.192333 BFGS: 1402 16:00:49 -2247.678748 2.312704 BFGS: 1403 16:00:49 -2247.693519 2.443992 BFGS: 1404 16:00:50 -2247.706831 2.530972 BFGS: 1405 16:00:50 -2247.718195 2.516870 BFGS: 1406 16:00:50 -2247.729720 2.413767 BFGS: 1407 16:00:50 -2247.742421 2.231395 BFGS: 1408 16:00:51 -2247.756493 1.994907 BFGS: 1409 16:00:51 -2247.770526 1.809388 BFGS: 1410 16:00:51 -2247.782964 1.695671 BFGS: 1411 16:00:51 -2247.793265 1.917944 BFGS: 1412 16:00:52 -2247.801869 2.069047 BFGS: 1413 16:00:52 -2247.808819 2.083435 BFGS: 1414 16:00:52 -2247.814505 2.021786 BFGS: 1415 16:00:52 -2247.819096 2.092186 BFGS: 1416 16:00:53 -2247.822521 2.021606 BFGS: 1417 16:00:53 -2247.825190 1.897069 BFGS: 1418 16:00:53 -2247.827627 1.739544 BFGS: 1419 16:00:53 -2247.830167 1.634086 BFGS: 1420 16:00:54 -2247.832882 1.591088 BFGS: 1421 16:00:54 -2247.835840 1.653064 BFGS: 1422 16:00:54 -2247.839309 1.764061 BFGS: 1423 16:00:54 -2247.843982 1.906642 BFGS: 1424 16:00:55 -2247.850896 1.959447 BFGS: 1425 16:00:55 -2247.859792 1.830196 BFGS: 1426 16:00:55 -2247.869063 1.389675 BFGS: 1427 16:00:56 -2247.875182 1.047044 BFGS: 1428 16:00:56 -2247.878104 0.823341 BFGS: 1429 16:00:56 -2247.879574 0.771127 BFGS: 1430 16:00:56 -2247.880679 0.758710 BFGS: 1431 16:00:57 -2247.881693 0.766768 BFGS: 1432 16:00:57 -2247.882661 0.782881 BFGS: 1433 16:00:57 -2247.883699 0.791582 BFGS: 1434 16:00:57 -2247.885004 0.796402 BFGS: 1435 16:00:58 -2247.886725 0.809256 BFGS: 1436 16:00:58 -2247.888787 0.892350 BFGS: 1437 16:00:58 -2247.890588 0.864467 BFGS: 1438 16:00:58 -2247.891855 0.813162 BFGS: 1439 16:00:59 -2247.892866 0.869530 BFGS: 1440 16:00:59 -2247.894142 0.863234 BFGS: 1441 16:00:59 -2247.896414 0.852904 BFGS: 1442 16:00:59 -2247.899882 0.895576 BFGS: 1443 16:01:00 -2247.903542 0.896285 BFGS: 1444 16:01:00 -2247.907223 0.844186 BFGS: 1445 16:01:00 -2247.910594 0.768835 BFGS: 1446 16:01:00 -2247.912533 0.746296 BFGS: 1447 16:01:01 -2247.912855 0.746038 BFGS: 1448 16:01:01 -2247.913085 0.755915 BFGS: 1449 16:01:01 -2247.913181 0.756488 BFGS: 1450 16:01:01 -2247.913402 0.764667 BFGS: 1451 16:01:02 -2247.913719 0.767396 BFGS: 1452 16:01:02 -2247.914397 0.774751 BFGS: 1453 16:01:02 -2247.915522 0.777442 BFGS: 1454 16:01:02 -2247.917146 0.776545 BFGS: 1455 16:01:03 -2247.918379 0.771736 BFGS: 1456 16:01:03 -2247.918893 0.760978 BFGS: 1457 16:01:03 -2247.919059 0.757671 BFGS: 1458 16:01:03 -2247.919208 0.756989 BFGS: 1459 16:01:04 -2247.919495 0.764435 BFGS: 1460 16:01:04 -2247.920046 0.778695 BFGS: 1461 16:01:04 -2247.921054 0.804709 BFGS: 1462 16:01:05 -2247.922419 0.816710 BFGS: 1463 16:01:05 -2247.923640 0.803351 BFGS: 1464 16:01:05 -2247.924198 0.771638 BFGS: 1465 16:01:05 -2247.924388 0.759004 BFGS: 1466 16:01:06 -2247.924500 0.751418 BFGS: 1467 16:01:06 -2247.924648 0.748849 BFGS: 1468 16:01:06 -2247.924917 0.747725 BFGS: 1469 16:01:06 -2247.925479 0.749215 BFGS: 1470 16:01:07 -2247.926574 0.748913 BFGS: 1471 16:01:07 -2247.928199 0.735586 BFGS: 1472 16:01:07 -2247.929562 0.704909 BFGS: 1473 16:01:07 -2247.930062 0.681410 BFGS: 1474 16:01:08 -2247.930150 0.672895 BFGS: 1475 16:01:08 -2247.930169 0.674824 BFGS: 1476 16:01:08 -2247.930190 0.673792 BFGS: 1477 16:01:08 -2247.930215 0.673669 BFGS: 1478 16:01:09 -2247.930260 0.671591 BFGS: 1479 16:01:09 -2247.930353 0.669335 BFGS: 1480 16:01:09 -2247.930571 0.665645 BFGS: 1481 16:01:09 -2247.931094 0.662657 BFGS: 1482 16:01:10 -2247.932332 0.664271 BFGS: 1483 16:01:10 -2247.934838 0.740928 BFGS: 1484 16:01:10 -2247.937590 0.835337 BFGS: 1485 16:01:10 -2247.940609 0.836963 BFGS: 1486 16:01:11 -2247.943567 0.759704 BFGS: 1487 16:01:11 -2247.946106 0.763089 BFGS: 1488 16:01:11 -2247.947406 0.791076 BFGS: 1489 16:01:12 -2247.947491 0.789611 BFGS: 1490 16:01:12 -2247.947566 0.787384 BFGS: 1491 16:01:12 -2247.947587 0.786635 BFGS: 1492 16:01:12 -2247.947707 0.785320 BFGS: 1493 16:01:13 -2247.947885 0.785205 BFGS: 1494 16:01:13 -2247.948404 0.786737 BFGS: 1495 16:01:13 -2247.949567 0.787483 BFGS: 1496 16:01:13 -2247.952196 0.860095 BFGS: 1497 16:01:14 -2247.954425 0.879131 BFGS: 1498 16:01:14 -2247.956539 0.843039 BFGS: 1499 16:01:14 -2247.958534 0.773562 BFGS: 1500 16:01:14 -2247.960341 0.716003 BFGS: 1501 16:01:15 -2247.961860 0.694670 BFGS: 1502 16:01:15 -2247.963085 0.671400 BFGS: 1503 16:01:15 -2247.963933 0.649361 BFGS: 1504 16:01:15 -2247.964373 0.628234 BFGS: 1505 16:01:16 -2247.964440 0.616204 BFGS: 1506 16:01:16 -2247.964446 0.616068 BFGS: 1507 16:01:16 -2247.964456 0.615372 BFGS: 1508 16:01:16 -2247.964477 0.614831 BFGS: 1509 16:01:17 -2247.964520 0.614339 BFGS: 1510 16:01:17 -2247.964634 0.624833 BFGS: 1511 16:01:17 -2247.964882 0.645621 BFGS: 1512 16:01:17 -2247.965577 0.675837 BFGS: 1513 16:01:18 -2247.966668 0.690480 BFGS: 1514 16:01:18 -2247.967975 0.695131 BFGS: 1515 16:01:18 -2247.969469 0.686418 BFGS: 1516 16:01:18 -2247.970954 0.671358 BFGS: 1517 16:01:19 -2247.972439 0.647222 BFGS: 1518 16:01:19 -2247.973795 0.613950 BFGS: 1519 16:01:19 -2247.974879 0.568191 BFGS: 1520 16:01:19 -2247.975402 0.525285 BFGS: 1521 16:01:20 -2247.975428 0.525584 BFGS: 1522 16:01:20 -2247.975456 0.521866 BFGS: 1523 16:01:20 -2247.975464 0.522606 BFGS: 1524 16:01:20 -2247.975496 0.520267 BFGS: 1525 16:01:21 -2247.975561 0.518097 BFGS: 1526 16:01:21 -2247.975726 0.514098 BFGS: 1527 16:01:21 -2247.976117 0.510500 BFGS: 1528 16:01:21 -2247.976990 0.524017 BFGS: 1529 16:01:22 -2247.978305 0.560683 BFGS: 1530 16:01:22 -2247.979205 0.588546 BFGS: 1531 16:01:22 -2247.979973 0.609691 BFGS: 1532 16:01:22 -2247.980586 0.626303 BFGS: 1533 16:01:22 -2247.981003 0.639494 BFGS: 1534 16:01:23 -2247.981190 0.650087 BFGS: 1535 16:01:23 -2247.981203 0.651323 BFGS: 1536 16:01:23 -2247.981205 0.650950 BFGS: 1537 16:01:23 -2247.981208 0.649700 BFGS: 1538 16:01:24 -2247.981211 0.648295 BFGS: 1539 16:01:24 -2247.981218 0.645210 BFGS: 1540 16:01:24 -2247.981234 0.640602 BFGS: 1541 16:01:24 -2247.981273 0.632734 BFGS: 1542 16:01:25 -2247.981366 0.620461 BFGS: 1543 16:01:25 -2247.981586 0.602523 BFGS: 1544 16:01:25 -2247.982041 0.602460 BFGS: 1545 16:01:25 -2247.982744 0.610303 BFGS: 1546 16:01:26 -2247.983363 0.610235 BFGS: 1547 16:01:26 -2247.983602 0.623157 BFGS: 1548 16:01:26 -2247.983636 0.638349 BFGS: 1549 16:01:26 -2247.983639 0.641190 BFGS: 1550 16:01:27 -2247.983640 0.642618 BFGS: 1551 16:01:27 -2247.983640 0.643604 BFGS: 1552 16:01:27 -2247.983641 0.644058 BFGS: 1553 16:01:27 -2247.983641 0.644504 BFGS: 1554 16:01:28 -2247.983641 0.644503 BFGS: 1555 16:01:28 -2247.983641 0.644543 BFGS: 1556 16:01:28 -2247.983641 0.644585 BFGS: 1557 16:01:28 -2247.983641 0.644708 BFGS: 1558 16:01:29 -2247.983642 0.644904 BFGS: 1559 16:01:29 -2247.983645 0.645253 BFGS: 1560 16:01:29 -2247.983651 0.645796 BFGS: 1561 16:01:29 -2247.983667 0.646654 BFGS: 1562 16:01:30 -2247.983708 0.647895 BFGS: 1563 16:01:30 -2247.983817 0.649535 BFGS: 1564 16:01:30 -2247.984101 0.651087 BFGS: 1565 16:01:30 -2247.984835 0.650483 BFGS: 1566 16:01:31 -2247.986672 0.642182 BFGS: 1567 16:01:31 -2247.988969 0.621018 BFGS: 1568 16:01:31 -2247.991815 0.592376 BFGS: 1569 16:01:31 -2247.995027 0.556740 BFGS: 1570 16:01:32 -2247.998394 0.542207 BFGS: 1571 16:01:32 -2248.002015 0.539443 BFGS: 1572 16:01:32 -2248.005454 0.526576 BFGS: 1573 16:01:32 -2248.008880 0.505713 BFGS: 1574 16:01:33 -2248.011938 0.479243 BFGS: 1575 16:01:33 -2248.014950 0.448548 BFGS: 1576 16:01:33 -2248.017353 0.418046 BFGS: 1577 16:01:33 -2248.020265 0.384108 BFGS: 1578 16:01:34 -2248.021884 0.356574 BFGS: 1579 16:01:34 -2248.024385 0.317902 BFGS: 1580 16:01:34 -2248.025758 0.292153 BFGS: 1581 16:01:34 -2248.027278 0.262211 BFGS: 1582 16:01:35 -2248.028471 0.237624 BFGS: 1583 16:01:35 -2248.029641 0.212264 BFGS: 1584 16:01:35 -2248.030586 0.188625 BFGS: 1585 16:01:35 -2248.031428 0.166379 BFGS: 1586 16:01:36 -2248.032161 0.153511 BFGS: 1587 16:01:36 -2248.032792 0.141241 BFGS: 1588 16:01:36 -2248.033322 0.128468 BFGS: 1589 16:01:36 -2248.033772 0.111436 BFGS: 1590 16:01:37 -2248.034122 0.102892 BFGS: 1591 16:01:37 -2248.034426 0.072094 BFGS: 1592 16:01:37 -2248.034604 0.089009 BFGS: 1593 16:01:37 -2248.034774 0.046086 BFGS: 1594 16:01:38 -2248.034842 0.039591 BFGS: 1595 16:01:38 -2248.034868 0.014603 BFGS: 1596 16:01:38 -2248.034875 0.009125 BFGS: 1597 16:01:39 -2248.034879 0.003865 BFGS: 1598 16:01:39 -2248.034879 0.002148 BFGS: 1599 16:01:39 -2248.034879 0.000282 BFGS: 1600 16:01:39 -2248.034879 0.000130 BFGS: 1601 16:01:39 -2248.034879 0.000037 BFGS: 1602 16:01:40 -2248.034879 0.000008 BFGS: 1603 16:01:40 -2248.034879 0.000004 BFGS: 1604 16:01:40 -2248.034879 0.000002 BFGS: 1605 16:01:41 -2248.034879 0.000001 BFGS: 1606 16:01:41 -2248.034879 0.000000 BFGS: 1607 16:01:41 -2248.034879 0.000000 BFGS: 1608 16:01:41 -2248.034879 0.000000 BFGS: 1609 16:01:42 -2248.034879 0.000000 BFGS: 1610 16:01:42 -2248.034879 0.000000 BFGS: 1611 16:01:42 -2248.034879 0.000000 Minimization converged after 1611 steps. Maximum force component: 1.2316213082383385e-08 eV/Angstrom Maximum stress component: 4.613541999819328e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[7.86882973e-02 7.86464461e-01 9.91270331e-01] [9.21311703e-01 2.13535539e-01 8.72966950e-03] [7.61434996e-01 6.86403263e-01 8.69673228e-01] [2.38565004e-01 3.13596737e-01 1.30326772e-01] [3.16803839e-01 6.05636055e-01 7.68541260e-01] [6.83196161e-01 3.94363945e-01 2.31458740e-01] [9.74442858e-01 5.79607773e-01 6.49086488e-01] [2.55571424e-02 4.20392227e-01 3.50913512e-01] [4.63113224e-01 6.57011737e-01 7.90651518e-01] [5.36886776e-01 3.42988263e-01 2.09348482e-01] [3.37703104e-01 7.56755716e-01 5.88619361e-01] [6.62296896e-01 2.43244284e-01 4.11380639e-01] [8.27748170e-02 9.10749157e-01 6.35490527e-01] [9.17225183e-01 8.92508433e-02 3.64509473e-01] [1.80865641e-01 7.43745004e-01 7.79919446e-01] [8.19134359e-01 2.56254996e-01 2.20080554e-01] [9.60394372e-01 5.40448934e-01 3.30635439e-01] [3.96056276e-02 4.59551066e-01 6.69364561e-01] [2.71213404e-01 5.33147583e-01 8.23127308e-01] [7.28786596e-01 4.66852417e-01 1.76872692e-01] [3.67064329e-01 8.75026113e-02 7.18784393e-01] [6.32935671e-01 9.12497389e-01 2.81215607e-01] [2.32912642e-01 5.95919387e-01 2.44386669e-01] [7.67087358e-01 4.04080613e-01 7.55613331e-01] [9.84598957e-01 7.51202161e-01 6.46472332e-01] [1.54010427e-02 2.48797839e-01 3.53527668e-01] [7.36020120e-01 5.08795582e-01 8.78589455e-03] [2.63979880e-01 4.91204418e-01 9.91214105e-01] [3.07169953e-01 8.75000633e-01 7.78226304e-01] [6.92830047e-01 1.24999367e-01 2.21773696e-01] [7.16477881e-01 5.42402096e-01 5.85273997e-01] [2.83522119e-01 4.57597904e-01 4.14726003e-01] [6.02504275e-01 7.97162189e-01 4.95665571e-01] [3.97495725e-01 2.02837811e-01 5.04334429e-01] [1.10493904e-02 1.17770611e-01 5.35405984e-01] [9.88950610e-01 8.82229389e-01 4.64594016e-01] [2.99141495e-01 3.43954528e-01 7.60684268e-01] [7.00858505e-01 6.56045472e-01 2.39315732e-01] [4.40441699e-01 4.29683547e-01 6.07735903e-01] [5.59558301e-01 5.70316453e-01 3.92264097e-01] [7.83755069e-01 1.44617218e-01 7.90093997e-01] [2.16244931e-01 8.55382782e-01 2.09906003e-01] [6.58308608e-01 9.99061316e-01 8.98055644e-01] [3.41691392e-01 9.38684247e-04 1.01944356e-01]] cellpar = Cell([[1.837442862572137, 0.5945991507680309, 1.9093465354812775], [1.9209505882320816, 5.057911482234192, 1.4345352339153639], [-2.306472987946464, -2.009552424926311, 4.628402068184124]]) forces = [[-4.66532057e-09 -2.39908593e-10 3.10219491e-09] [ 4.66532057e-09 2.39908593e-10 -3.10219491e-09] [ 4.95212170e-10 1.88370223e-09 6.01842378e-10] [-4.95212170e-10 -1.88370223e-09 -6.01842378e-10] [-1.21696266e-09 -9.82122549e-10 2.52026179e-09] [ 1.21696266e-09 9.82122549e-10 -2.52026179e-09] [-1.02757289e-10 -2.03287061e-09 -5.24082985e-10] [ 1.02757289e-10 2.03287061e-09 5.24082985e-10] [ 5.65472840e-09 7.23030676e-10 -3.97547659e-09] [-5.65472840e-09 -7.23030676e-10 3.97547659e-09] [-3.48858648e-09 2.09618750e-09 -3.06783558e-09] [ 3.48858648e-09 -2.09618750e-09 3.06783558e-09] [ 1.43131037e-09 -3.87201713e-09 3.51621510e-10] [-1.43131037e-09 3.87201713e-09 -3.51621510e-10] [-9.16421059e-10 1.88378229e-09 -3.38072553e-09] [ 9.16421059e-10 -1.88378229e-09 3.38072553e-09] [-1.71275148e-09 -1.97736526e-09 8.28926927e-11] [ 1.71275148e-09 1.97736526e-09 -8.28926927e-11] [-1.95848442e-09 3.23108350e-09 -1.99864779e-09] [ 1.95848442e-09 -3.23108350e-09 1.99864779e-09] [-1.76368853e-09 -3.55319455e-09 -2.21698696e-09] [ 1.76368853e-09 3.55319455e-09 2.21698696e-09] [-1.11600649e-09 6.01178106e-09 1.63322010e-09] [ 1.11600649e-09 -6.01178106e-09 -1.63322010e-09] [ 4.45713611e-09 3.60520470e-09 8.16454503e-09] [-4.45713611e-09 -3.60520470e-09 -8.16454503e-09] [ 1.72611215e-09 1.15982907e-09 -8.99561003e-10] [-1.72611215e-09 -1.15982907e-09 8.99561003e-10] [ 9.05278929e-10 1.23162131e-08 4.55192609e-09] [-9.05278929e-10 -1.23162131e-08 -4.55192609e-09] [-4.36910585e-09 -2.34356735e-09 -1.06258914e-10] [ 4.36910585e-09 2.34356735e-09 1.06258914e-10] [-2.42307093e-09 1.68651876e-09 5.14725236e-09] [ 2.42307093e-09 -1.68651876e-09 -5.14725236e-09] [-2.17630078e-09 -3.66573628e-09 -4.61848070e-09] [ 2.17630078e-09 3.66573628e-09 4.61848070e-09] [-1.86147095e-09 -7.12642831e-09 7.51453175e-10] [ 1.86147095e-09 7.12642831e-09 -7.51453175e-10] [ 5.79720234e-09 2.08178478e-09 4.78983623e-09] [-5.79720234e-09 -2.08178478e-09 -4.78983623e-09] [ 7.16916776e-10 3.47624868e-10 7.45451277e-10] [-7.16916776e-10 -3.47624868e-10 -7.45451277e-10] [ 2.68582435e-10 -7.62125791e-10 -4.48920498e-09] [-2.68582435e-10 7.62125791e-10 4.48920498e-09]] stress = [ 4.61354200e-10 4.27409933e-11 -1.76434268e-10 2.89902207e-10 2.48570300e-10 -3.35534322e-11] energy per atom = -51.09170179895525 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0