element(s): ['C', 'N'] AFLOW prototype label: A2B_cP72_205_2d_d Parameter names: ['a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.056', '0.092523766', '0.91221875', '0.99547365', '0.18592766', '0.82371183', '0.99079663', '0.26210555', '0.7509167', '0.98631112'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'N'] representative atom coordinates = [[0.09252377 0.91221875 0.99547365] [0.18592766 0.82371183 0.99079663] [0.26210555 0.7509167 0.98631112]] spacegroup = 205 cell = [[11.056, 0, 0], [0, 11.056, 0], [0, 0, 11.056]] ========================================= Step Time Energy fmax BFGS: 0 16:26:28 1207.803912 981.432165 BFGS: 1 16:26:28 -39.654859 270.962963 BFGS: 2 16:26:28 -97.895939 243.619355 BFGS: 3 16:26:28 -182.963008 227.054118 BFGS: 4 16:26:28 -282.899862 183.483870 BFGS: 5 16:26:28 -360.878404 145.382354 BFGS: 6 16:26:28 -427.249696 111.430421 BFGS: 7 16:26:28 -483.510611 80.113748 BFGS: 8 16:26:28 -527.089063 53.182471 BFGS: 9 16:26:29 -556.796601 31.782021 BFGS: 10 16:26:29 -573.863248 15.961431 BFGS: 11 16:26:29 -581.219001 4.679406 BFGS: 12 16:26:29 -582.485216 2.733537 BFGS: 13 16:26:29 -583.190330 2.790221 BFGS: 14 16:26:29 -583.846862 3.425963 BFGS: 15 16:26:29 -584.521014 4.277758 BFGS: 16 16:26:29 -585.222716 4.992933 BFGS: 17 16:26:29 -585.906924 5.737336 BFGS: 18 16:26:29 -586.591363 6.462874 BFGS: 19 16:26:29 -587.282453 7.163123 BFGS: 20 16:26:29 -587.985118 7.840224 BFGS: 21 16:26:29 -588.704537 8.498935 BFGS: 22 16:26:29 -589.447482 9.143907 BFGS: 23 16:26:29 -590.223065 9.786996 BFGS: 24 16:26:29 -591.048598 10.423371 BFGS: 25 16:26:29 -591.937186 11.055427 BFGS: 26 16:26:29 -592.915747 11.687403 BFGS: 27 16:26:29 -594.024183 12.320174 BFGS: 28 16:26:29 -595.326509 12.947566 BFGS: 29 16:26:30 -596.923454 13.574514 BFGS: 30 16:26:30 -598.988345 14.176796 BFGS: 31 16:26:30 -601.816986 14.728940 BFGS: 32 16:26:30 -605.940989 15.172736 BFGS: 33 16:26:30 -612.254267 15.439293 BFGS: 34 16:26:30 -622.349876 15.430342 BFGS: 35 16:26:30 -637.520270 15.198572 BFGS: 36 16:26:30 -656.199922 14.886009 BFGS: 37 16:26:30 -678.021454 14.348905 BFGS: 38 16:26:30 -701.302104 12.879040 BFGS: 39 16:26:30 -720.852494 9.437297 BFGS: 40 16:26:30 -727.507588 9.448041 BFGS: 41 16:26:30 -729.373005 10.475945 BFGS: 42 16:26:30 -731.207325 10.549610 BFGS: 43 16:26:30 -733.105357 9.658102 BFGS: 44 16:26:30 -734.987466 8.275829 BFGS: 45 16:26:30 -736.751854 6.685884 BFGS: 46 16:26:30 -738.369907 5.058387 BFGS: 47 16:26:30 -739.847706 3.570099 BFGS: 48 16:26:30 -741.198469 2.971124 BFGS: 49 16:26:30 -742.450944 2.665593 BFGS: 50 16:26:31 -743.626908 2.624246 BFGS: 51 16:26:31 -744.745257 2.773972 BFGS: 52 16:26:31 -745.821681 3.028060 BFGS: 53 16:26:31 -746.868755 3.868825 BFGS: 54 16:26:31 -747.895790 4.800332 BFGS: 55 16:26:31 -748.909194 5.673140 BFGS: 56 16:26:31 -749.913005 6.495071 BFGS: 57 16:26:31 -750.909478 7.272213 BFGS: 58 16:26:32 -751.899632 8.008961 BFGS: 59 16:26:32 -752.883707 8.708304 BFGS: 60 16:26:32 -753.862056 9.369017 BFGS: 61 16:26:32 -754.834201 9.998396 BFGS: 62 16:26:32 -755.799203 10.596435 BFGS: 63 16:26:32 -756.759408 11.164432 BFGS: 64 16:26:32 -757.710261 11.699883 BFGS: 65 16:26:32 -758.651700 12.205423 BFGS: 66 16:26:32 -759.583850 12.680091 BFGS: 67 16:26:33 -760.507197 13.129028 BFGS: 68 16:26:33 -761.423346 13.539596 BFGS: 69 16:26:33 -762.331197 13.930899 BFGS: 70 16:26:33 -763.231349 14.293681 BFGS: 71 16:26:33 -764.124257 14.632789 BFGS: 72 16:26:33 -765.010770 14.945771 BFGS: 73 16:26:33 -765.891571 15.236014 BFGS: 74 16:26:33 -766.767561 15.502598 BFGS: 75 16:26:33 -767.639517 15.747711 BFGS: 76 16:26:34 -768.508428 15.967575 BFGS: 77 16:26:34 -769.376601 16.167519 BFGS: 78 16:26:34 -770.245495 16.349812 BFGS: 79 16:26:34 -771.114221 16.513924 BFGS: 80 16:26:34 -771.983818 16.657159 BFGS: 81 16:26:34 -772.822190 16.730382 BFGS: 82 16:26:35 -773.716267 16.854541 BFGS: 83 16:26:35 -774.625694 16.965275 BFGS: 84 16:26:35 -775.564180 17.061400 BFGS: 85 16:26:35 -776.531518 17.144841 BFGS: 86 16:26:35 -777.534368 17.214294 BFGS: 87 16:26:35 -778.579304 17.269620 BFGS: 88 16:26:35 -779.673847 17.311011 BFGS: 89 16:26:35 -780.825174 17.345955 BFGS: 90 16:26:35 -782.050184 17.361351 BFGS: 91 16:26:35 -783.351686 17.362669 BFGS: 92 16:26:35 -784.741280 17.350504 BFGS: 93 16:26:36 -786.232132 17.325231 BFGS: 94 16:26:36 -787.839288 17.286983 BFGS: 95 16:26:36 -789.580099 17.235936 BFGS: 96 16:26:36 -791.476092 17.173741 BFGS: 97 16:26:36 -793.558074 17.095632 BFGS: 98 16:26:36 -795.844428 17.000313 BFGS: 99 16:26:36 -798.375868 16.896952 BFGS: 100 16:26:36 -801.179764 16.787641 BFGS: 101 16:26:36 -804.298090 16.672919 BFGS: 102 16:26:36 -807.778482 16.550456 BFGS: 103 16:26:36 -811.669117 16.433188 BFGS: 104 16:26:36 -816.023241 17.028983 BFGS: 105 16:26:36 -820.899728 18.045727 BFGS: 106 16:26:36 -826.352398 19.109955 BFGS: 107 16:26:36 -832.440263 20.138280 BFGS: 108 16:26:36 -839.184875 21.118468 BFGS: 109 16:26:36 -846.624118 21.971380 BFGS: 110 16:26:36 -854.753254 22.630423 BFGS: 111 16:26:36 -863.469764 23.003604 BFGS: 112 16:26:36 -872.690042 22.923285 BFGS: 113 16:26:36 -882.175393 22.257755 BFGS: 114 16:26:37 -891.528007 20.891221 BFGS: 115 16:26:37 -900.208852 18.829139 BFGS: 116 16:26:37 -907.738767 18.661915 BFGS: 117 16:26:37 -913.775724 19.312873 BFGS: 118 16:26:37 -918.238999 19.987237 BFGS: 119 16:26:37 -921.335622 20.646827 BFGS: 120 16:26:37 -923.475839 21.262647 BFGS: 121 16:26:37 -925.033671 21.803867 BFGS: 122 16:26:37 -926.279698 22.274567 BFGS: 123 16:26:37 -927.349553 22.657742 BFGS: 124 16:26:37 -928.332757 22.984941 BFGS: 125 16:26:37 -929.268027 23.259548 BFGS: 126 16:26:37 -930.177649 23.493320 BFGS: 127 16:26:37 -931.073506 23.695112 BFGS: 128 16:26:37 -931.962348 23.872031 BFGS: 129 16:26:37 -932.848282 24.029540 BFGS: 130 16:26:37 -933.731128 24.170811 BFGS: 131 16:26:37 -934.617560 24.304602 BFGS: 132 16:26:37 -935.503492 24.425921 BFGS: 133 16:26:37 -936.392713 24.541965 BFGS: 134 16:26:37 -937.282641 24.649868 BFGS: 135 16:26:38 -938.170629 24.756796 BFGS: 136 16:26:38 -939.057516 24.862601 BFGS: 137 16:26:38 -939.943551 24.968741 BFGS: 138 16:26:38 -940.828326 25.075234 BFGS: 139 16:26:38 -941.711663 25.182485 BFGS: 140 16:26:38 -942.593622 25.290539 BFGS: 141 16:26:38 -943.472448 25.397513 BFGS: 142 16:26:38 -944.349227 25.507476 BFGS: 143 16:26:38 -945.222636 25.618287 BFGS: 144 16:26:38 -946.093185 25.733518 BFGS: 145 16:26:38 -946.957858 25.847756 BFGS: 146 16:26:38 -947.817527 25.964310 BFGS: 147 16:26:38 -948.670363 26.081541 BFGS: 148 16:26:38 -949.515918 26.200491 BFGS: 149 16:26:38 -950.352801 26.320538 BFGS: 150 16:26:38 -951.180051 26.441968 BFGS: 151 16:26:38 -951.996362 26.564435 BFGS: 152 16:26:38 -952.800616 26.687906 BFGS: 153 16:26:38 -953.591647 26.812060 BFGS: 154 16:26:39 -954.368536 26.936673 BFGS: 155 16:26:39 -955.130623 27.061373 BFGS: 156 16:26:39 -955.877762 27.185822 BFGS: 157 16:26:39 -956.610467 27.309632 BFGS: 158 16:26:39 -957.330129 27.432491 BFGS: 159 16:26:39 -958.039093 27.693450 BFGS: 160 16:26:39 -958.740586 28.268479 BFGS: 161 16:26:39 -959.438414 28.837624 BFGS: 162 16:26:39 -960.133440 29.416855 BFGS: 163 16:26:39 -960.826903 29.991377 BFGS: 164 16:26:39 -961.523992 30.560017 BFGS: 165 16:26:39 -962.221232 31.125547 BFGS: 166 16:26:39 -962.934050 31.676143 BFGS: 167 16:26:39 -963.669561 32.197832 BFGS: 168 16:26:39 -964.446910 32.690863 BFGS: 169 16:26:39 -965.276752 33.145595 BFGS: 170 16:26:39 -966.165707 33.565108 BFGS: 171 16:26:40 -967.125132 33.958571 BFGS: 172 16:26:40 -968.166541 34.327331 BFGS: 173 16:26:40 -969.295847 34.677697 BFGS: 174 16:26:40 -970.526560 35.028682 BFGS: 175 16:26:40 -971.871871 35.367485 BFGS: 176 16:26:40 -973.354627 35.727501 BFGS: 177 16:26:40 -974.999718 36.060545 BFGS: 178 16:26:40 -976.850715 36.435510 BFGS: 179 16:26:40 -978.952729 36.697550 BFGS: 180 16:26:40 -981.386752 37.025002 BFGS: 181 16:26:40 -984.206197 36.933074 BFGS: 182 16:26:40 -987.523592 37.125819 BFGS: 183 16:26:40 -990.605651 38.991337 BFGS: 184 16:26:40 -994.696281 38.165561 BFGS: 185 16:26:40 -999.425120 38.786836 BFGS: 186 16:26:40 -1004.764315 39.869081 BFGS: 187 16:26:40 -1010.589073 40.855804 BFGS: 188 16:26:40 -1016.609708 41.659577 BFGS: 189 16:26:40 -1022.739130 42.423303 BFGS: 190 16:26:40 -1028.613587 43.079015 BFGS: 191 16:26:40 -1034.089579 43.631561 BFGS: 192 16:26:41 -1039.205999 44.117436 BFGS: 193 16:26:41 -1044.085259 44.573373 BFGS: 194 16:26:41 -1048.845980 45.019875 BFGS: 195 16:26:41 -1053.572473 45.964326 BFGS: 196 16:26:41 -1058.301285 46.947435 BFGS: 197 16:26:41 -1063.011449 47.830466 BFGS: 198 16:26:41 -1067.480795 48.398666 BFGS: 199 16:26:41 -1071.344931 48.489457 BFGS: 200 16:26:41 -1074.710302 48.317475 BFGS: 201 16:26:41 -1077.794306 48.046245 BFGS: 202 16:26:41 -1080.729508 47.735949 BFGS: 203 16:26:41 -1083.569053 47.402143 BFGS: 204 16:26:41 -1086.357733 47.068649 BFGS: 205 16:26:41 -1089.136364 46.733804 BFGS: 206 16:26:41 -1091.908078 46.402613 BFGS: 207 16:26:41 -1094.677174 46.076645 BFGS: 208 16:26:41 -1097.426992 45.745448 BFGS: 209 16:26:41 -1100.113580 45.387116 BFGS: 210 16:26:41 -1102.723208 45.000905 BFGS: 211 16:26:41 -1105.249945 44.590747 BFGS: 212 16:26:42 -1107.697252 44.164315 BFGS: 213 16:26:42 -1110.078075 43.731468 BFGS: 214 16:26:42 -1112.411571 43.301950 BFGS: 215 16:26:42 -1114.718225 42.883341 BFGS: 216 16:26:42 -1117.015891 42.480058 BFGS: 217 16:26:42 -1119.317883 42.093361 BFGS: 218 16:26:42 -1121.632648 41.721873 BFGS: 219 16:26:42 -1123.964186 41.362224 BFGS: 220 16:26:42 -1126.313320 41.005149 BFGS: 221 16:26:42 -1128.703152 40.663812 BFGS: 222 16:26:42 -1131.098776 40.314817 BFGS: 223 16:26:42 -1133.491908 39.951267 BFGS: 224 16:26:42 -1135.872264 39.566026 BFGS: 225 16:26:42 -1138.227866 39.151753 BFGS: 226 16:26:42 -1140.545189 38.700972 BFGS: 227 16:26:42 -1142.809736 38.208672 BFGS: 228 16:26:42 -1145.026307 37.669529 BFGS: 229 16:26:42 -1147.157517 37.073495 BFGS: 230 16:26:42 -1149.204664 36.423873 BFGS: 231 16:26:43 -1151.132928 35.707686 BFGS: 232 16:26:43 -1152.947639 34.929477 BFGS: 233 16:26:43 -1154.670159 34.103763 BFGS: 234 16:26:43 -1156.333341 33.251143 BFGS: 235 16:26:43 -1158.009980 32.403704 BFGS: 236 16:26:43 -1159.753787 31.590474 BFGS: 237 16:26:43 -1161.627521 30.829296 BFGS: 238 16:26:43 -1163.708581 30.137440 BFGS: 239 16:26:43 -1166.116398 29.542718 BFGS: 240 16:26:43 -1169.055998 29.097240 BFGS: 241 16:26:43 -1172.891541 28.897413 BFGS: 242 16:26:43 -1178.180163 29.080440 BFGS: 243 16:26:43 -1185.719546 29.821006 BFGS: 244 16:26:43 -1196.533459 31.287515 BFGS: 245 16:26:43 -1207.214167 32.896101 BFGS: 246 16:26:43 -1217.860044 34.318397 BFGS: 247 16:26:43 -1228.673555 35.248914 BFGS: 248 16:26:43 -1237.422381 35.410055 BFGS: 249 16:26:43 -1243.479507 35.146734 BFGS: 250 16:26:44 -1248.491763 34.705204 BFGS: 251 16:26:44 -1252.971995 34.135936 BFGS: 252 16:26:44 -1257.005817 33.473289 BFGS: 253 16:26:44 -1260.695702 32.736912 BFGS: 254 16:26:44 -1264.042734 31.969051 BFGS: 255 16:26:44 -1267.195342 31.151098 BFGS: 256 16:26:44 -1270.098702 30.333458 BFGS: 257 16:26:44 -1272.930449 29.457872 BFGS: 258 16:26:44 -1275.477637 28.678433 BFGS: 259 16:26:44 -1278.339787 27.551817 BFGS: 260 16:26:44 -1280.336981 27.114011 BFGS: 261 16:26:44 -1282.306120 26.710744 BFGS: 262 16:26:44 -1284.249390 26.332536 BFGS: 263 16:26:44 -1286.168856 25.974722 BFGS: 264 16:26:44 -1288.066826 25.634904 BFGS: 265 16:26:44 -1289.946034 25.313339 BFGS: 266 16:26:44 -1291.807253 25.007180 BFGS: 267 16:26:44 -1293.652212 24.716113 BFGS: 268 16:26:44 -1295.482445 24.439854 BFGS: 269 16:26:45 -1297.299312 24.178115 BFGS: 270 16:26:45 -1299.104159 23.930588 BFGS: 271 16:26:45 -1300.898816 23.697810 BFGS: 272 16:26:45 -1302.683328 23.478263 BFGS: 273 16:26:45 -1304.458584 23.271653 BFGS: 274 16:26:45 -1306.225394 23.077650 BFGS: 275 16:26:45 -1307.984871 22.890292 BFGS: 276 16:26:45 -1309.738672 22.723869 BFGS: 277 16:26:45 -1311.485559 22.567423 BFGS: 278 16:26:45 -1313.226588 22.421611 BFGS: 279 16:26:45 -1314.962707 22.286065 BFGS: 280 16:26:45 -1316.693702 22.159755 BFGS: 281 16:26:45 -1318.420300 22.043293 BFGS: 282 16:26:45 -1320.144519 21.952573 BFGS: 283 16:26:45 -1321.864430 21.848399 BFGS: 284 16:26:45 -1323.581441 21.754703 BFGS: 285 16:26:46 -1325.295681 21.713377 BFGS: 286 16:26:46 -1327.007327 21.808492 BFGS: 287 16:26:46 -1328.716570 21.901091 BFGS: 288 16:26:46 -1330.423604 21.991069 BFGS: 289 16:26:46 -1332.128614 22.078358 BFGS: 290 16:26:46 -1333.831775 22.162913 BFGS: 291 16:26:46 -1335.533251 22.244704 BFGS: 292 16:26:46 -1337.233194 22.323711 BFGS: 293 16:26:46 -1338.931741 22.399921 BFGS: 294 16:26:46 -1340.629467 22.473328 BFGS: 295 16:26:47 -1342.326833 22.547240 BFGS: 296 16:26:47 -1344.023093 22.614234 BFGS: 297 16:26:47 -1345.719522 22.677624 BFGS: 298 16:26:47 -1347.416205 22.739254 BFGS: 299 16:26:47 -1349.112058 22.799101 BFGS: 300 16:26:47 -1350.808371 22.855863 BFGS: 301 16:26:47 -1352.503159 22.908833 BFGS: 302 16:26:48 -1354.197386 22.959151 BFGS: 303 16:26:48 -1355.891089 23.007057 BFGS: 304 16:26:48 -1357.584276 23.052531 BFGS: 305 16:26:48 -1359.276998 23.100294 BFGS: 306 16:26:48 -1360.970353 23.141423 BFGS: 307 16:26:48 -1362.663688 23.180501 BFGS: 308 16:26:48 -1364.357075 23.220160 BFGS: 309 16:26:48 -1366.048917 23.250980 BFGS: 310 16:26:48 -1367.740563 23.279681 BFGS: 311 16:26:48 -1369.431977 23.306421 BFGS: 312 16:26:49 -1371.123105 23.331086 BFGS: 313 16:26:49 -1372.813909 23.353569 BFGS: 314 16:26:49 -1374.504364 23.373798 BFGS: 315 16:26:49 -1376.194457 23.391738 BFGS: 316 16:26:49 -1377.884181 23.407373 BFGS: 317 16:26:50 -1379.573531 23.420702 BFGS: 318 16:26:50 -1381.262506 23.431737 BFGS: 319 16:26:50 -1382.951356 23.446939 BFGS: 320 16:26:50 -1384.640173 23.452744 BFGS: 321 16:26:50 -1386.329205 23.456713 BFGS: 322 16:26:50 -1388.019570 23.457118 BFGS: 323 16:26:50 -1389.709386 23.457331 BFGS: 324 16:26:51 -1391.398920 23.453417 BFGS: 325 16:26:51 -1393.088591 23.449862 BFGS: 326 16:26:51 -1394.777730 23.444837 BFGS: 327 16:26:51 -1396.466272 23.437231 BFGS: 328 16:26:52 -1398.154285 23.425348 BFGS: 329 16:26:52 -1399.841557 23.411451 BFGS: 330 16:26:52 -1401.528609 23.396452 BFGS: 331 16:26:52 -1403.215329 23.379604 BFGS: 332 16:26:53 -1404.901691 23.360843 BFGS: 333 16:26:53 -1406.588083 23.345608 BFGS: 334 16:26:53 -1408.273944 23.317976 BFGS: 335 16:26:54 -1409.958997 23.292269 BFGS: 336 16:26:54 -1411.644497 23.270537 BFGS: 337 16:26:54 -1413.329823 23.241423 BFGS: 338 16:26:54 -1415.015222 23.209649 BFGS: 339 16:26:55 -1416.699823 23.173011 BFGS: 340 16:26:55 -1418.384461 23.143193 BFGS: 341 16:26:55 -1420.069012 23.111379 BFGS: 342 16:26:56 -1421.752680 23.082692 BFGS: 343 16:26:56 -1423.434742 23.049014 BFGS: 344 16:26:56 -1425.115341 23.012571 BFGS: 345 16:26:57 -1426.793787 22.974809 BFGS: 346 16:26:57 -1428.469676 22.935504 BFGS: 347 16:26:57 -1430.142627 22.894479 BFGS: 348 16:26:57 -1431.812277 22.851600 BFGS: 349 16:26:57 -1433.478282 22.806761 BFGS: 350 16:26:57 -1435.140309 22.759882 BFGS: 351 16:26:57 -1436.798036 22.710895 BFGS: 352 16:26:58 -1438.451151 22.659741 BFGS: 353 16:26:58 -1440.099349 22.606368 BFGS: 354 16:26:58 -1441.742330 22.550726 BFGS: 355 16:26:58 -1443.380566 22.492769 BFGS: 356 16:26:58 -1445.012573 22.432178 BFGS: 357 16:26:58 -1446.638882 22.369192 BFGS: 358 16:26:58 -1448.259717 22.303172 BFGS: 359 16:26:58 -1449.873376 22.235217 BFGS: 360 16:26:58 -1451.479924 22.189373 BFGS: 361 16:26:58 -1453.079077 22.198554 BFGS: 362 16:26:59 -1454.670552 22.206206 BFGS: 363 16:26:59 -1456.254065 22.212248 BFGS: 364 16:26:59 -1457.829337 22.216586 BFGS: 365 16:26:59 -1459.396088 22.219122 BFGS: 366 16:26:59 -1460.955691 22.223010 BFGS: 367 16:26:59 -1462.504861 22.219566 BFGS: 368 16:26:59 -1464.044570 22.215389 BFGS: 369 16:26:59 -1465.574538 22.209256 BFGS: 370 16:26:59 -1467.094505 22.200840 BFGS: 371 16:27:00 -1468.604222 22.189984 BFGS: 372 16:27:00 -1470.103454 22.176561 BFGS: 373 16:27:00 -1471.592055 22.160447 BFGS: 374 16:27:00 -1473.071495 22.132020 BFGS: 375 16:27:00 -1474.537489 22.106499 BFGS: 376 16:27:00 -1475.992143 22.080619 BFGS: 377 16:27:00 -1477.435246 22.052000 BFGS: 378 16:27:00 -1478.868483 22.017725 BFGS: 379 16:27:00 -1480.288029 21.980556 BFGS: 380 16:27:01 -1481.695394 21.940421 BFGS: 381 16:27:01 -1483.090664 21.897354 BFGS: 382 16:27:01 -1484.473790 21.850590 BFGS: 383 16:27:01 -1485.844770 21.799932 BFGS: 384 16:27:01 -1487.203632 21.745267 BFGS: 385 16:27:01 -1488.550430 21.686501 BFGS: 386 16:27:01 -1489.885246 21.623551 BFGS: 387 16:27:02 -1491.208189 21.556345 BFGS: 388 16:27:02 -1492.519482 21.484822 BFGS: 389 16:27:02 -1493.818342 21.408815 BFGS: 390 16:27:02 -1495.105780 21.328294 BFGS: 391 16:27:02 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16:27:32 -1651.788050 44.300953 BFGS: 511 16:27:32 -1653.546585 45.022221 BFGS: 512 16:27:33 -1655.303264 45.747485 BFGS: 513 16:27:33 -1657.057433 46.484758 BFGS: 514 16:27:33 -1658.808992 47.229301 BFGS: 515 16:27:33 -1660.557029 47.981860 BFGS: 516 16:27:34 -1662.301279 48.741404 BFGS: 517 16:27:34 -1664.039814 49.513419 BFGS: 518 16:27:34 -1665.773494 50.285967 BFGS: 519 16:27:35 -1667.500007 51.066415 BFGS: 520 16:27:35 -1669.220056 51.854465 BFGS: 521 16:27:35 -1670.934563 52.649970 BFGS: 522 16:27:35 -1672.641473 53.448125 BFGS: 523 16:27:35 -1674.340656 54.253279 BFGS: 524 16:27:36 -1676.033684 55.069250 BFGS: 525 16:27:36 -1677.716327 55.888707 BFGS: 526 16:27:36 -1679.390617 56.707110 BFGS: 527 16:27:37 -1681.056478 57.533283 BFGS: 528 16:27:37 -1682.715287 58.370931 BFGS: 529 16:27:37 -1684.360403 59.223906 BFGS: 530 16:27:37 -1685.999594 60.060541 BFGS: 531 16:27:38 -1687.630094 60.911324 BFGS: 532 16:27:38 -1689.252376 61.765064 BFGS: 533 16:27:38 -1690.868630 62.621043 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85.427008 BFGS: 558 16:27:42 -1730.242295 86.496184 BFGS: 559 16:27:42 -1731.881640 87.590124 BFGS: 560 16:27:43 -1733.537136 88.694640 BFGS: 561 16:27:43 -1735.209461 89.823753 BFGS: 562 16:27:43 -1736.901002 90.968792 BFGS: 563 16:27:43 -1738.612064 92.133608 BFGS: 564 16:27:44 -1740.346064 93.322231 BFGS: 565 16:27:44 -1742.101506 94.541421 BFGS: 566 16:27:44 -1743.882065 95.782821 BFGS: 567 16:27:45 -1745.687096 97.062500 BFGS: 568 16:27:45 -1747.520119 98.372962 BFGS: 569 16:27:45 -1749.382146 99.725939 BFGS: 570 16:27:45 -1751.275584 101.120622 BFGS: 571 16:27:46 -1753.202527 102.567036 BFGS: 572 16:27:46 -1755.166999 104.066830 BFGS: 573 16:27:46 -1757.176307 105.626729 BFGS: 574 16:27:47 -1759.239297 107.251169 BFGS: 575 16:27:47 -1761.370897 108.951239 BFGS: 576 16:27:47 -1763.604503 110.710895 BFGS: 577 16:27:48 -1765.991207 112.537591 BFGS: 578 16:27:48 -1768.609506 114.400641 BFGS: 579 16:27:48 -1771.565320 116.302255 BFGS: 580 16:27:49 -1774.993048 118.185192 BFGS: 581 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43.978946 BFGS: 676 16:28:17 -2527.232790 44.751044 BFGS: 677 16:28:17 -2530.966692 45.539061 BFGS: 678 16:28:17 -2534.621656 46.346786 BFGS: 679 16:28:17 -2538.204198 47.165320 BFGS: 680 16:28:17 -2541.723428 47.997968 BFGS: 681 16:28:18 -2545.186992 48.844234 BFGS: 682 16:28:18 -2548.602418 49.703599 BFGS: 683 16:28:18 -2551.979702 50.569384 BFGS: 684 16:28:18 -2555.316799 51.456290 BFGS: 685 16:28:19 -2558.626881 52.353511 BFGS: 686 16:28:19 -2561.918024 53.263388 BFGS: 687 16:28:19 -2565.198823 54.184792 BFGS: 688 16:28:19 -2568.472426 55.115756 BFGS: 689 16:28:20 -2571.745856 56.057446 BFGS: 690 16:28:20 -2575.030793 57.009859 BFGS: 691 16:28:20 -2578.325772 57.970716 BFGS: 692 16:28:20 -2581.647281 58.941282 BFGS: 693 16:28:20 -2585.002570 59.917749 BFGS: 694 16:28:20 -2588.398288 60.901126 BFGS: 695 16:28:21 -2591.844646 61.890442 BFGS: 696 16:28:21 -2595.355906 62.881212 BFGS: 697 16:28:21 -2598.944839 63.874290 BFGS: 698 16:28:21 -2602.628508 64.854123 BFGS: 699 16:28:21 -2606.415314 65.833622 BFGS: 700 16:28:21 -2610.335826 66.803357 BFGS: 701 16:28:21 -2614.409973 67.753717 BFGS: 702 16:28:21 -2618.653047 68.679073 BFGS: 703 16:28:22 -2623.104713 69.580225 BFGS: 704 16:28:22 -2627.796711 70.445445 BFGS: 705 16:28:22 -2632.763136 71.259781 BFGS: 706 16:28:22 -2638.034049 72.014601 BFGS: 707 16:28:22 -2643.671696 72.688505 BFGS: 708 16:28:23 -2649.733618 73.271737 BFGS: 709 16:28:23 -2656.306987 73.726499 BFGS: 710 16:28:23 -2663.499490 74.017954 BFGS: 711 16:28:23 -2671.452265 74.101346 BFGS: 712 16:28:24 -2680.351719 73.912129 BFGS: 713 16:28:24 -2690.553831 73.335193 BFGS: 714 16:28:24 -2702.572650 72.160343 BFGS: 715 16:28:25 -2717.507558 69.955787 BFGS: 716 16:28:25 -2737.881540 66.747414 BFGS: 717 16:28:25 -2770.090139 65.354974 BFGS: 718 16:28:25 -2787.980715 60.280780 BFGS: 719 16:28:26 -2798.822624 56.405332 BFGS: 720 16:28:26 -2808.448894 52.671524 BFGS: 721 16:28:26 -2817.241699 49.149619 BFGS: 722 16:28:26 -2825.299441 45.734268 BFGS: 723 16:28:27 -2832.915021 44.431124 BFGS: 724 16:28:27 -2839.900085 43.274128 BFGS: 725 16:28:27 -2846.468770 42.424205 BFGS: 726 16:28:28 -2852.535040 41.418911 BFGS: 727 16:28:28 -2858.186339 40.477392 BFGS: 728 16:28:28 -2863.412341 39.502788 BFGS: 729 16:28:28 -2868.252347 38.534660 BFGS: 730 16:28:29 -2872.712029 37.561159 BFGS: 731 16:28:29 -2876.814271 36.585172 BFGS: 732 16:28:29 -2880.573807 35.610662 BFGS: 733 16:28:29 -2884.003874 34.630335 BFGS: 734 16:28:29 -2887.118231 33.652524 BFGS: 735 16:28:30 -2889.929709 32.680181 BFGS: 736 16:28:30 -2892.449349 31.700266 BFGS: 737 16:28:30 -2894.690652 30.727358 BFGS: 738 16:28:30 -2896.666369 29.757029 BFGS: 739 16:28:31 -2898.390631 28.802981 BFGS: 740 16:28:31 -2899.876121 27.852323 BFGS: 741 16:28:31 -2901.145080 26.916175 BFGS: 742 16:28:31 -2902.226296 26.000875 BFGS: 743 16:28:32 -2903.167114 25.120108 BFGS: 744 16:28:32 -2904.053651 24.280768 BFGS: 745 16:28:32 -2905.049830 23.507209 BFGS: 746 16:28:32 -2906.553175 22.916141 BFGS: 747 16:28:33 -2909.295233 23.069228 BFGS: 748 16:28:33 -2913.502157 24.998797 BFGS: 749 16:28:33 -2917.324972 27.523542 BFGS: 750 16:28:34 -2919.699079 29.008075 BFGS: 751 16:28:34 -2921.759457 30.085208 BFGS: 752 16:28:34 -2923.787936 30.942919 BFGS: 753 16:28:34 -2925.942187 31.665778 BFGS: 754 16:28:35 -2928.359375 32.322656 BFGS: 755 16:28:35 -2931.134939 32.930795 BFGS: 756 16:28:35 -2934.353800 33.484014 BFGS: 757 16:28:36 -2938.080642 33.951658 BFGS: 758 16:28:36 -2942.362669 34.312980 BFGS: 759 16:28:36 -2947.223077 34.548085 BFGS: 760 16:28:36 -2952.691135 34.629492 BFGS: 761 16:28:37 -2958.774771 34.558076 BFGS: 762 16:28:37 -2965.462433 34.316079 BFGS: 763 16:28:37 -2972.815956 33.950073 BFGS: 764 16:28:38 -2980.790803 33.598599 BFGS: 765 16:28:38 -2989.517436 34.016530 BFGS: 766 16:28:38 -2998.851276 34.396146 BFGS: 767 16:28:39 -3009.109536 34.555395 BFGS: 768 16:28:39 -3019.789746 34.822358 BFGS: 769 16:28:39 -3032.197947 35.594971 BFGS: 770 16:28:39 -3043.359001 36.001845 BFGS: 771 16:28:39 -3058.269007 37.750881 BFGS: 772 16:28:40 -3071.231252 38.590129 BFGS: 773 16:28:40 -3086.829899 39.975343 BFGS: 774 16:28:40 -3103.493394 41.217474 BFGS: 775 16:28:41 -3123.335028 42.510103 BFGS: 776 16:28:41 -3145.311150 43.260038 BFGS: 777 16:28:41 -3156.823994 41.468641 BFGS: 778 16:28:41 -3165.829276 40.121047 BFGS: 779 16:28:42 -3171.868142 38.701234 BFGS: 780 16:28:42 -3178.118946 37.167082 BFGS: 781 16:28:42 -3184.318576 35.407276 BFGS: 782 16:28:43 -3190.422521 33.574030 BFGS: 783 16:28:43 -3194.722234 33.849523 BFGS: 784 16:28:43 -3198.058275 33.143847 BFGS: 785 16:28:43 -3200.983477 31.121559 BFGS: 786 16:28:44 -3203.833339 27.586936 BFGS: 787 16:28:44 -3206.220266 29.137352 BFGS: 788 16:28:44 -3207.854188 31.159794 BFGS: 789 16:28:45 -3208.943564 33.279202 BFGS: 790 16:28:45 -3209.830132 35.539527 BFGS: 791 16:28:45 -3210.827504 37.162261 BFGS: 792 16:28:46 -3213.133460 39.566332 BFGS: 793 16:28:46 -3215.022730 38.557634 BFGS: 794 16:28:47 -3216.694018 36.217336 BFGS: 795 16:28:47 -3217.596843 34.231307 BFGS: 796 16:28:48 -3218.031149 32.445587 BFGS: 797 16:28:48 -3218.165351 32.085017 BFGS: 798 16:28:48 -3218.298354 31.805279 BFGS: 799 16:28:49 -3218.351907 32.071779 BFGS: 800 16:28:49 -3218.381485 32.374053 BFGS: 801 16:28:50 -3218.393678 32.560938 BFGS: 802 16:28:50 -3218.399073 32.749681 BFGS: 803 16:28:50 -3218.399898 32.760758 BFGS: 804 16:28:51 -3218.401350 32.758345 BFGS: 805 16:28:51 -3218.401573 32.745169 BFGS: 806 16:28:51 -3218.402471 32.702834 BFGS: 807 16:28:51 -3218.404174 32.652533 BFGS: 808 16:28:52 -3218.409331 32.558737 BFGS: 809 16:28:52 -3218.422162 32.401751 BFGS: 810 16:28:52 -3218.452420 32.195711 BFGS: 811 16:28:52 -3218.545615 31.797112 BFGS: 812 16:28:53 -3218.775045 31.193761 BFGS: 813 16:28:53 -3219.384500 30.210391 BFGS: 814 16:28:53 -3220.934280 28.681069 BFGS: 815 16:28:54 -3224.833926 26.372069 BFGS: 816 16:28:54 -3234.244625 28.755507 BFGS: 817 16:28:54 -3252.730394 29.284114 BFGS: 818 16:28:54 -3261.492843 27.509278 BFGS: 819 16:28:55 -3268.215785 25.650758 BFGS: 820 16:28:55 -3274.286643 23.754642 BFGS: 821 16:28:55 -3279.997223 21.823256 BFGS: 822 16:28:56 -3285.424703 19.855422 BFGS: 823 16:28:56 -3290.549725 17.874578 BFGS: 824 16:28:56 -3295.330822 15.803268 BFGS: 825 16:28:56 -3299.738604 13.689417 BFGS: 826 16:28:57 -3303.724884 11.555600 BFGS: 827 16:28:57 -3307.233962 10.949801 BFGS: 828 16:28:57 -3310.255422 10.389529 BFGS: 829 16:28:58 -3312.709496 9.785021 BFGS: 830 16:28:58 -3314.639946 9.408525 BFGS: 831 16:28:58 -3315.900752 8.801925 BFGS: 832 16:28:59 -3316.620401 8.988501 BFGS: 833 16:28:59 -3316.818387 9.102232 BFGS: 834 16:28:59 -3316.898481 9.075444 BFGS: 835 16:28:59 -3317.279300 9.994744 BFGS: 836 16:29:00 -3317.722998 11.848929 BFGS: 837 16:29:00 -3319.186409 14.778916 BFGS: 838 16:29:01 -3324.293819 20.671488 BFGS: 839 16:29:01 -3329.755046 22.155981 BFGS: 840 16:29:01 -3335.429269 19.416870 BFGS: 841 16:29:02 -3340.381665 9.939414 BFGS: 842 16:29:02 -3341.566358 4.481312 BFGS: 843 16:29:02 -3341.181570 3.637010 BFGS: 844 16:29:03 -3342.424563 1.092976 BFGS: 845 16:29:03 -3342.510835 0.469217 BFGS: 846 16:29:03 -3342.545242 0.182846 BFGS: 847 16:29:04 -3342.548164 0.040409 BFGS: 848 16:29:04 -3342.548279 0.007786 BFGS: 849 16:29:04 -3342.548283 0.001467 BFGS: 850 16:29:05 -3342.548284 0.000377 BFGS: 851 16:29:05 -3342.548284 0.000078 BFGS: 852 16:29:05 -3342.548284 0.000013 BFGS: 853 16:29:05 -3342.548284 0.000001 BFGS: 854 16:29:06 -3342.548284 0.000000 BFGS: 855 16:29:06 -3342.548284 0.000000 BFGS: 856 16:29:06 -3342.548284 0.000000 Minimization converged after 856 steps. Maximum force component: 4.652684201343944e-09 eV/Angstrom Maximum stress component: 4.0517465845343533e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.16958888 0.96909084 0.060746 ] [0.33041112 0.03090916 0.560746 ] [0.83041112 0.46909084 0.439254 ] [0.66958888 0.53090916 0.939254 ] [0.060746 0.16958888 0.96909084] [0.560746 0.33041112 0.03090916] [0.439254 0.83041112 0.46909084] [0.939254 0.66958888 0.53090916] [0.96909084 0.060746 0.16958888] [0.03090916 0.560746 0.33041112] [0.46909084 0.439254 0.83041112] [0.53090916 0.939254 0.66958888] [0.83041112 0.03090916 0.939254 ] [0.66958888 0.96909084 0.439254 ] [0.16958888 0.53090916 0.560746 ] [0.33041112 0.46909084 0.060746 ] [0.939254 0.83041112 0.03090916] [0.439254 0.66958888 0.96909084] [0.560746 0.16958888 0.53090916] [0.060746 0.33041112 0.46909084] [0.03090916 0.939254 0.83041112] [0.96909084 0.439254 0.66958888] [0.53090916 0.560746 0.16958888] [0.46909084 0.060746 0.33041112] [0.17655385 0.75370972 0.94711935] [0.32344615 0.24629028 0.44711935] [0.82344615 0.25370972 0.55288065] [0.67655385 0.74629028 0.05288065] [0.94711935 0.17655385 0.75370972] [0.44711935 0.32344615 0.24629028] [0.55288065 0.82344615 0.25370972] [0.05288065 0.67655385 0.74629028] [0.75370972 0.94711935 0.17655385] [0.24629028 0.44711935 0.32344615] [0.25370972 0.55288065 0.82344615] [0.74629028 0.05288065 0.67655385] [0.82344615 0.24629028 0.05288065] [0.67655385 0.75370972 0.55288065] [0.17655385 0.74629028 0.44711935] [0.32344615 0.25370972 0.94711935] [0.05288065 0.82344615 0.24629028] [0.55288065 0.67655385 0.75370972] [0.44711935 0.17655385 0.74629028] [0.94711935 0.32344615 0.25370972] [0.24629028 0.05288065 0.82344615] [0.75370972 0.55288065 0.67655385] [0.74629028 0.44711935 0.17655385] [0.25370972 0.94711935 0.32344615] [0.36581334 0.84093076 0.816574 ] [0.13418666 0.15906924 0.316574 ] [0.63418666 0.34093076 0.683426 ] [0.86581334 0.65906924 0.183426 ] [0.816574 0.36581334 0.84093076] [0.316574 0.13418666 0.15906924] [0.683426 0.63418666 0.34093076] [0.183426 0.86581334 0.65906924] [0.84093076 0.816574 0.36581334] [0.15906924 0.316574 0.13418666] [0.34093076 0.683426 0.63418666] [0.65906924 0.183426 0.86581334] [0.63418666 0.15906924 0.183426 ] [0.86581334 0.84093076 0.683426 ] [0.36581334 0.65906924 0.316574 ] [0.13418666 0.34093076 0.816574 ] [0.183426 0.63418666 0.15906924] [0.683426 0.86581334 0.84093076] [0.316574 0.36581334 0.65906924] [0.816574 0.13418666 0.34093076] [0.15906924 0.183426 0.63418666] [0.84093076 0.683426 0.86581334] [0.65906924 0.316574 0.36581334] [0.34093076 0.816574 0.13418666]] cellpar = Cell([[5.775536864418953, -2.141964402431973e-34, 0.0], [7.002976820732548e-35, 5.775536864418953, 0.0], [0.0, 0.0, 5.775536864418953]]) forces = [[ 4.65268420e-09 -3.69585687e-09 1.72712276e-09] [-4.65268420e-09 3.69585687e-09 1.72712276e-09] [-4.65268420e-09 -3.69585687e-09 -1.72712276e-09] [ 4.65268420e-09 3.69585687e-09 -1.72712276e-09] [ 1.72712276e-09 4.65268420e-09 -3.69585687e-09] [ 1.72712276e-09 -4.65268420e-09 3.69585687e-09] [-1.72712276e-09 -4.65268420e-09 -3.69585687e-09] [-1.72712276e-09 4.65268420e-09 3.69585687e-09] [-3.69585687e-09 1.72712276e-09 4.65268420e-09] [ 3.69585687e-09 1.72712276e-09 -4.65268420e-09] [-3.69585687e-09 -1.72712276e-09 -4.65268420e-09] [ 3.69585687e-09 -1.72712276e-09 4.65268420e-09] [-4.65268420e-09 3.69585687e-09 -1.72712276e-09] [ 4.65268420e-09 -3.69585687e-09 -1.72712276e-09] [ 4.65268420e-09 3.69585687e-09 1.72712276e-09] [-4.65268420e-09 -3.69585687e-09 1.72712276e-09] [-1.72712276e-09 -4.65268420e-09 3.69585687e-09] [-1.72712276e-09 4.65268420e-09 -3.69585687e-09] [ 1.72712276e-09 4.65268420e-09 3.69585687e-09] [ 1.72712276e-09 -4.65268420e-09 -3.69585687e-09] [ 3.69585687e-09 -1.72712276e-09 -4.65268420e-09] [-3.69585687e-09 -1.72712276e-09 4.65268420e-09] [ 3.69585687e-09 1.72712276e-09 4.65268420e-09] [-3.69585687e-09 1.72712276e-09 -4.65268420e-09] [ 2.00459473e-09 8.68358252e-10 -5.68185877e-10] [-2.00459473e-09 -8.68358252e-10 -5.68185877e-10] [-2.00459473e-09 8.68358252e-10 5.68185877e-10] [ 2.00459473e-09 -8.68358252e-10 5.68185877e-10] [-5.68185877e-10 2.00459473e-09 8.68358252e-10] [-5.68185877e-10 -2.00459473e-09 -8.68358252e-10] [ 5.68185877e-10 -2.00459473e-09 8.68358252e-10] [ 5.68185877e-10 2.00459473e-09 -8.68358252e-10] [ 8.68358252e-10 -5.68185877e-10 2.00459473e-09] [-8.68358252e-10 -5.68185877e-10 -2.00459473e-09] [ 8.68358252e-10 5.68185877e-10 -2.00459473e-09] [-8.68358252e-10 5.68185877e-10 2.00459473e-09] [-2.00459473e-09 -8.68358252e-10 5.68185877e-10] [ 2.00459473e-09 8.68358252e-10 5.68185877e-10] [ 2.00459473e-09 -8.68358252e-10 -5.68185877e-10] [-2.00459473e-09 8.68358252e-10 -5.68185877e-10] [ 5.68185877e-10 -2.00459473e-09 -8.68358252e-10] [ 5.68185877e-10 2.00459473e-09 8.68358252e-10] [-5.68185877e-10 2.00459473e-09 -8.68358252e-10] [-5.68185877e-10 -2.00459473e-09 8.68358252e-10] [-8.68358252e-10 5.68185877e-10 -2.00459473e-09] [ 8.68358252e-10 5.68185877e-10 2.00459473e-09] [-8.68358252e-10 -5.68185877e-10 2.00459473e-09] [ 8.68358252e-10 -5.68185877e-10 -2.00459473e-09] [-1.58129537e-09 -1.34574401e-09 6.74448100e-10] [ 1.58129537e-09 1.34574401e-09 6.74448100e-10] [ 1.58129537e-09 -1.34574401e-09 -6.74448100e-10] [-1.58129537e-09 1.34574401e-09 -6.74448100e-10] [ 6.74448100e-10 -1.58129537e-09 -1.34574401e-09] [ 6.74448100e-10 1.58129537e-09 1.34574401e-09] [-6.74448100e-10 1.58129537e-09 -1.34574401e-09] [-6.74448100e-10 -1.58129537e-09 1.34574401e-09] [-1.34574401e-09 6.74448100e-10 -1.58129537e-09] [ 1.34574401e-09 6.74448100e-10 1.58129537e-09] [-1.34574401e-09 -6.74448100e-10 1.58129537e-09] [ 1.34574401e-09 -6.74448100e-10 -1.58129537e-09] [ 1.58129537e-09 1.34574401e-09 -6.74448100e-10] [-1.58129537e-09 -1.34574401e-09 -6.74448100e-10] [-1.58129537e-09 1.34574401e-09 6.74448100e-10] [ 1.58129537e-09 -1.34574401e-09 6.74448100e-10] [-6.74448100e-10 1.58129537e-09 1.34574401e-09] [-6.74448100e-10 -1.58129537e-09 -1.34574401e-09] [ 6.74448100e-10 -1.58129537e-09 1.34574401e-09] [ 6.74448100e-10 1.58129537e-09 -1.34574401e-09] [ 1.34574401e-09 -6.74448100e-10 1.58129537e-09] [-1.34574401e-09 -6.74448100e-10 -1.58129537e-09] [ 1.34574401e-09 6.74448100e-10 -1.58129537e-09] [-1.34574401e-09 6.74448100e-10 1.58129537e-09]] stress = [-4.05174658e-10 -4.05174658e-10 -4.05174658e-10 0.00000000e+00 0.00000000e+00 -4.03612325e-30] energy per atom = -46.424281717244874 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0