element(s): ['Al', 'Mg'] AFLOW prototype label: A30B23_hR53_148_5f_a2c3f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.771796', '1.7029179', '0.83908265', '0.57721743', '0.26534258', '0.59074834', '0.6492734', '0.33906271', '0.83454273', '0.63999898', '0.56957562', '0.81768135', '0.71718242', '0.74027573', '0.99083998', '0.58455228', '0.12703057', '0.75590653', '0.83076696', '0.58165668', '0.88712245', '0.40531356', '0.44286504', '0.95184048', '0.15192119', '0.3087187', '0.8821025', '0.92997536'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] representative atom coordinates = [[0.14748529 0.91103977 0.50178811] [0.03546417 0.76999208 0.60453481] [0.01570262 0.88379845 0.7014798 ] [0.81266295 0.78104935 0.77188933] [0.25953227 0.81532816 0.57123469] [0. 0. 0. ] [0. 0. 0.83908265] [0. 0. 0.57721743] [0.780616 0.73757511 0.62469756] [0.63637895 0.56370176 0.51554224] [0.22304317 0.82482969 0.70693219]] spacegroup = 148 cell = [[12.7718, 0, 0], [-6.3859, 11.060703252054, 0], [0, 0, 21.7493]] ========================================= Step Time Energy fmax BFGS: 0 17:02:09 -704.431620 6.9247 BFGS: 1 17:02:10 -713.012611 6.9615 BFGS: 2 17:02:11 -721.993609 6.9798 BFGS: 3 17:02:12 -731.174498 6.9747 BFGS: 4 17:02:13 -740.195294 6.9388 BFGS: 5 17:02:14 -748.591278 6.8712 BFGS: 6 17:02:15 -756.059747 6.7740 BFGS: 7 17:02:16 -762.567660 6.6540 BFGS: 8 17:02:17 -768.241104 6.5186 BFGS: 9 17:02:18 -773.239922 6.3764 BFGS: 10 17:02:20 -777.697354 6.2267 BFGS: 11 17:02:21 -781.730323 6.0803 BFGS: 12 17:02:22 -785.440785 5.9398 BFGS: 13 17:02:24 -788.913666 5.8068 BFGS: 14 17:02:24 -792.206612 5.6803 BFGS: 15 17:02:25 -795.355355 5.5595 BFGS: 16 17:02:26 -798.380431 5.4440 BFGS: 17 17:02:27 -801.291792 5.3339 BFGS: 18 17:02:28 -804.086750 5.2287 BFGS: 19 17:02:29 -806.762583 5.1292 BFGS: 20 17:02:30 -809.322346 5.0357 BFGS: 21 17:02:31 -811.770280 4.9483 BFGS: 22 17:02:32 -814.113012 4.8787 BFGS: 23 17:02:33 -816.357743 4.8199 BFGS: 24 17:02:34 -818.510834 4.7634 BFGS: 25 17:02:35 -820.580578 4.7089 BFGS: 26 17:02:36 -822.575778 4.6581 BFGS: 27 17:02:37 -824.504775 4.6069 BFGS: 28 17:02:38 -826.377045 4.5588 BFGS: 29 17:02:39 -828.199484 4.5132 BFGS: 30 17:02:40 -829.978908 4.4699 BFGS: 31 17:02:41 -831.721410 4.4290 BFGS: 32 17:02:42 -833.431890 4.3907 BFGS: 33 17:02:44 -835.114468 4.3547 BFGS: 34 17:02:45 -836.772570 4.3211 BFGS: 35 17:02:46 -838.409089 4.2900 BFGS: 36 17:02:47 -840.026182 4.2610 BFGS: 37 17:02:48 -841.625426 4.2340 BFGS: 38 17:02:49 -843.208356 4.2095 BFGS: 39 17:02:50 -844.775853 4.1865 BFGS: 40 17:02:51 -846.328768 4.1647 BFGS: 41 17:02:52 -847.868382 4.1454 BFGS: 42 17:02:52 -849.394585 4.1271 BFGS: 43 17:02:53 -850.907437 4.1109 BFGS: 44 17:02:54 -852.407485 4.0949 BFGS: 45 17:02:55 -853.895272 4.0799 BFGS: 46 17:02:55 -855.371609 4.0658 BFGS: 47 17:02:56 -856.837749 4.0511 BFGS: 48 17:02:57 -858.294224 4.0375 BFGS: 49 17:02:59 -859.741335 4.0244 BFGS: 50 17:02:59 -861.179827 4.0121 BFGS: 51 17:03:00 -862.610599 3.9995 BFGS: 52 17:03:02 -864.034353 3.9870 BFGS: 53 17:03:03 -865.451936 3.9746 BFGS: 54 17:03:04 -866.864619 3.9630 BFGS: 55 17:03:05 -868.272804 3.9505 BFGS: 56 17:03:06 -869.677116 3.9382 BFGS: 57 17:03:07 -871.078175 3.9265 BFGS: 58 17:03:08 -872.475945 3.9136 BFGS: 59 17:03:09 -873.870750 3.9007 BFGS: 60 17:03:10 -875.262779 3.8875 BFGS: 61 17:03:10 -876.652248 3.8741 BFGS: 62 17:03:12 -878.039719 3.8612 BFGS: 63 17:03:13 -879.425220 3.8484 BFGS: 64 17:03:13 -880.808255 3.8351 BFGS: 65 17:03:14 -882.189088 3.8213 BFGS: 66 17:03:15 -883.567764 3.8069 BFGS: 67 17:03:16 -884.944187 3.7923 BFGS: 68 17:03:16 -886.318915 3.7796 BFGS: 69 17:03:17 -887.691943 3.7646 BFGS: 70 17:03:17 -889.062721 3.7492 BFGS: 71 17:03:18 -890.431209 3.7340 BFGS: 72 17:03:18 -891.797367 3.7183 BFGS: 73 17:03:19 -893.161291 3.7023 BFGS: 74 17:03:20 -894.523082 3.6875 BFGS: 75 17:03:21 -895.883291 3.6714 BFGS: 76 17:03:22 -897.241479 3.6538 BFGS: 77 17:03:23 -898.598081 3.6368 BFGS: 78 17:03:24 -899.952553 3.6195 BFGS: 79 17:03:25 -901.305054 3.6021 BFGS: 80 17:03:26 -902.655705 3.5842 BFGS: 81 17:03:26 -904.004648 3.6694 BFGS: 82 17:03:27 -905.352008 3.7942 BFGS: 83 17:03:28 -906.697853 3.9200 BFGS: 84 17:03:28 -908.042181 4.0467 BFGS: 85 17:03:29 -909.385282 4.1739 BFGS: 86 17:03:30 -910.726952 4.3020 BFGS: 87 17:03:31 -912.066807 4.4304 BFGS: 88 17:03:31 -913.404471 4.5589 BFGS: 89 17:03:32 -914.740369 4.6882 BFGS: 90 17:03:33 -916.072897 4.8162 BFGS: 91 17:03:34 -917.401305 4.9438 BFGS: 92 17:03:35 -918.724692 5.0702 BFGS: 93 17:03:36 -920.042278 5.1956 BFGS: 94 17:03:37 -921.350848 5.3186 BFGS: 95 17:03:37 -922.648516 5.4387 BFGS: 96 17:03:38 -923.932728 5.5552 BFGS: 97 17:03:39 -925.200580 5.6674 BFGS: 98 17:03:40 -926.449216 5.7741 BFGS: 99 17:03:40 -927.675716 5.8747 BFGS: 100 17:03:41 -928.876460 5.9683 BFGS: 101 17:03:42 -930.046333 6.0540 BFGS: 102 17:03:42 -931.184368 6.1314 BFGS: 103 17:03:43 -932.288900 6.1993 BFGS: 104 17:03:43 -933.359688 6.2580 BFGS: 105 17:03:44 -934.397985 6.3075 BFGS: 106 17:03:45 -935.405492 6.3486 BFGS: 107 17:03:45 -936.384303 6.3812 BFGS: 108 17:03:46 -937.336855 6.4061 BFGS: 109 17:03:47 -938.265640 6.4579 BFGS: 110 17:03:48 -939.173053 6.5100 BFGS: 111 17:03:48 -940.061218 6.5546 BFGS: 112 17:03:48 -940.932164 6.5922 BFGS: 113 17:03:49 -941.787409 6.6247 BFGS: 114 17:03:50 -942.628504 6.6518 BFGS: 115 17:03:50 -943.456783 6.6743 BFGS: 116 17:03:50 -944.273143 6.6932 BFGS: 117 17:03:51 -945.078231 6.7088 BFGS: 118 17:03:51 -945.872785 6.7211 BFGS: 119 17:03:51 -946.657408 6.7307 BFGS: 120 17:03:51 -947.432684 6.7377 BFGS: 121 17:03:51 -948.199025 6.7425 BFGS: 122 17:03:52 -948.956917 6.7453 BFGS: 123 17:03:52 -949.706773 6.7461 BFGS: 124 17:03:52 -950.448986 6.7453 BFGS: 125 17:03:52 -951.183959 6.7429 BFGS: 126 17:03:53 -951.912042 6.7392 BFGS: 127 17:03:54 -952.633594 6.7338 BFGS: 128 17:03:54 -953.348912 6.7275 BFGS: 129 17:03:55 -954.058270 6.7199 BFGS: 130 17:03:55 -954.762099 6.7112 BFGS: 131 17:03:56 -955.460614 6.7016 BFGS: 132 17:03:56 -956.154037 6.6910 BFGS: 133 17:03:57 -956.842674 6.6794 BFGS: 134 17:03:58 -957.526759 6.6669 BFGS: 135 17:03:58 -958.206470 6.6536 BFGS: 136 17:03:59 -958.882063 6.6395 BFGS: 137 17:04:00 -959.553721 6.6247 BFGS: 138 17:04:00 -960.221647 6.6090 BFGS: 139 17:04:02 -960.885630 6.5931 BFGS: 140 17:04:02 -961.546106 6.5758 BFGS: 141 17:04:03 -962.203131 6.5580 BFGS: 142 17:04:04 -962.856761 6.5394 BFGS: 143 17:04:05 -963.507065 6.5202 BFGS: 144 17:04:05 -964.154111 6.5002 BFGS: 145 17:04:06 -964.797963 6.4797 BFGS: 146 17:04:07 -965.438624 6.4585 BFGS: 147 17:04:07 -966.076150 6.4366 BFGS: 148 17:04:08 -966.710604 6.4142 BFGS: 149 17:04:09 -967.341932 6.3913 BFGS: 150 17:04:10 -967.970164 6.3680 BFGS: 151 17:04:10 -968.595335 6.3441 BFGS: 152 17:04:11 -969.217451 6.3198 BFGS: 153 17:04:12 -969.836509 6.2951 BFGS: 154 17:04:12 -970.452538 6.2697 BFGS: 155 17:04:13 -971.065658 6.2438 BFGS: 156 17:04:14 -971.675790 6.2177 BFGS: 157 17:04:15 -972.283066 6.1915 BFGS: 158 17:04:15 -972.887281 6.1650 BFGS: 159 17:04:16 -973.488683 6.1384 BFGS: 160 17:04:17 -974.087330 6.1115 BFGS: 161 17:04:18 -974.683321 6.0846 BFGS: 162 17:04:18 -975.276794 6.0577 BFGS: 163 17:04:19 -975.867900 6.0312 BFGS: 164 17:04:20 -976.456629 6.0041 BFGS: 165 17:04:20 -977.043110 5.9773 BFGS: 166 17:04:21 -977.627487 5.9505 BFGS: 167 17:04:23 -978.209879 5.9239 BFGS: 168 17:04:23 -978.790424 5.8975 BFGS: 169 17:04:24 -979.369253 5.8713 BFGS: 170 17:04:25 -979.946509 5.8453 BFGS: 171 17:04:26 -980.522320 5.8195 BFGS: 172 17:04:27 -981.096872 5.7943 BFGS: 173 17:04:28 -981.670279 5.7691 BFGS: 174 17:04:29 -982.242601 5.7442 BFGS: 175 17:04:30 -982.814030 5.7194 BFGS: 176 17:04:31 -983.384717 5.6949 BFGS: 177 17:04:32 -983.954741 5.6710 BFGS: 178 17:04:32 -984.524217 5.6473 BFGS: 179 17:04:33 -985.093253 5.6240 BFGS: 180 17:04:34 -985.661590 5.6009 BFGS: 181 17:04:35 -986.229098 5.5782 BFGS: 182 17:04:36 -986.795885 5.5558 BFGS: 183 17:04:37 -987.362072 5.5338 BFGS: 184 17:04:38 -987.927743 5.5122 BFGS: 185 17:04:38 -988.492980 5.4906 BFGS: 186 17:04:39 -989.057892 5.4693 BFGS: 187 17:04:40 -989.622537 5.4483 BFGS: 188 17:04:41 -990.186988 5.4277 BFGS: 189 17:04:42 -990.751312 5.4073 BFGS: 190 17:04:43 -991.315571 5.3871 BFGS: 191 17:04:43 -991.879823 5.3671 BFGS: 192 17:04:44 -992.444172 5.3473 BFGS: 193 17:04:45 -993.008624 5.3276 BFGS: 194 17:04:46 -993.573253 5.3082 BFGS: 195 17:04:46 -994.138223 5.2885 BFGS: 196 17:04:47 -994.703364 5.2696 BFGS: 197 17:04:47 -995.268780 5.2506 BFGS: 198 17:04:47 -995.834440 5.2319 BFGS: 199 17:04:47 -996.400377 5.2133 BFGS: 200 17:04:48 -996.966615 5.1948 BFGS: 201 17:04:48 -997.533185 5.1764 BFGS: 202 17:04:48 -998.100121 5.1583 BFGS: 203 17:04:48 -998.667447 5.1399 BFGS: 204 17:04:49 -999.235133 5.1219 BFGS: 205 17:04:49 -999.803149 5.1038 BFGS: 206 17:04:49 -1000.371547 5.0860 BFGS: 207 17:04:49 -1000.940284 5.0680 BFGS: 208 17:04:49 -1001.509386 5.0502 BFGS: 209 17:04:50 -1002.078856 5.0325 BFGS: 210 17:04:50 -1002.648690 5.0147 BFGS: 211 17:04:51 -1003.218890 4.9971 BFGS: 212 17:04:51 -1003.789472 4.9796 BFGS: 213 17:04:52 -1004.360424 4.9621 BFGS: 214 17:04:52 -1004.932131 4.9442 BFGS: 215 17:04:52 -1005.504214 4.9267 BFGS: 216 17:04:52 -1006.076655 4.9090 BFGS: 217 17:04:53 -1006.649434 4.8914 BFGS: 218 17:04:53 -1007.222559 4.8738 BFGS: 219 17:04:54 -1007.796130 4.8563 BFGS: 220 17:04:55 -1008.370030 4.8388 BFGS: 221 17:04:56 -1008.944227 4.8213 BFGS: 222 17:04:57 -1009.518683 4.8037 BFGS: 223 17:04:57 -1010.093373 4.7862 BFGS: 224 17:04:58 -1010.668263 4.7687 BFGS: 225 17:04:59 -1011.243570 4.7515 BFGS: 226 17:05:00 -1011.819044 4.7340 BFGS: 227 17:05:01 -1012.394654 4.7166 BFGS: 228 17:05:02 -1012.970396 4.6992 BFGS: 229 17:05:02 -1013.546265 4.6819 BFGS: 230 17:05:03 -1014.122257 4.6645 BFGS: 231 17:05:03 -1014.698427 4.6471 BFGS: 232 17:05:04 -1015.275059 4.6297 BFGS: 233 17:05:04 -1015.852230 4.6118 BFGS: 234 17:05:05 -1016.429512 4.5944 BFGS: 235 17:05:06 -1017.006878 4.5770 BFGS: 236 17:05:06 -1017.584478 4.5597 BFGS: 237 17:05:07 -1018.162335 4.5420 BFGS: 238 17:05:07 -1018.740240 4.5245 BFGS: 239 17:05:08 -1019.318194 4.5072 BFGS: 240 17:05:09 -1019.896175 4.4898 BFGS: 241 17:05:09 -1020.474188 4.4723 BFGS: 242 17:05:10 -1021.052271 4.4549 BFGS: 243 17:05:10 -1021.630417 4.4375 BFGS: 244 17:05:11 -1022.208623 4.4201 BFGS: 245 17:05:12 -1022.787031 4.4025 BFGS: 246 17:05:13 -1023.365572 4.3851 BFGS: 247 17:05:14 -1023.944261 4.3676 BFGS: 248 17:05:14 -1024.523128 4.3502 BFGS: 249 17:05:15 -1025.101854 4.3330 BFGS: 250 17:05:15 -1025.680428 4.3157 BFGS: 251 17:05:17 -1026.258580 4.2983 BFGS: 252 17:05:17 -1026.836212 4.2810 BFGS: 253 17:05:17 -1027.413206 4.2638 BFGS: 254 17:05:18 -1027.989461 4.2467 BFGS: 255 17:05:20 -1028.564873 4.2297 BFGS: 256 17:05:21 -1029.139369 4.2130 BFGS: 257 17:05:22 -1029.712739 4.1962 BFGS: 258 17:05:23 -1030.284876 4.1792 BFGS: 259 17:05:23 -1030.855641 4.1630 BFGS: 260 17:05:24 -1031.424529 4.1471 BFGS: 261 17:05:25 -1031.991645 4.1310 BFGS: 262 17:05:25 -1032.556674 4.1154 BFGS: 263 17:05:27 -1033.119356 4.0996 BFGS: 264 17:05:28 -1033.679338 4.0841 BFGS: 265 17:05:29 -1034.236073 4.0689 BFGS: 266 17:05:30 -1034.789310 4.0540 BFGS: 267 17:05:31 -1035.338558 4.0393 BFGS: 268 17:05:32 -1035.883273 4.0250 BFGS: 269 17:05:32 -1036.422867 4.0110 BFGS: 270 17:05:32 -1036.956613 3.9974 BFGS: 271 17:05:33 -1037.483636 3.9841 BFGS: 272 17:05:33 -1038.002987 3.9714 BFGS: 273 17:05:33 -1038.513518 3.9591 BFGS: 274 17:05:33 -1039.014010 3.9473 BFGS: 275 17:05:34 -1039.503208 3.9363 BFGS: 276 17:05:35 -1039.979598 3.9256 BFGS: 277 17:05:36 -1040.441891 3.9158 BFGS: 278 17:05:38 -1040.889146 3.9062 BFGS: 279 17:05:39 -1041.320958 3.8975 BFGS: 280 17:05:40 -1041.738548 3.8887 BFGS: 281 17:05:41 -1042.144448 3.8803 BFGS: 282 17:05:42 -1042.542330 3.8717 BFGS: 283 17:05:43 -1042.935046 3.8631 BFGS: 284 17:05:44 -1043.325085 3.8544 BFGS: 285 17:05:44 -1043.714206 3.8455 BFGS: 286 17:05:45 -1044.103303 3.8363 BFGS: 287 17:05:45 -1044.492984 3.8272 BFGS: 288 17:05:46 -1044.883896 3.8179 BFGS: 289 17:05:47 -1045.276405 3.8086 BFGS: 290 17:05:48 -1045.670834 3.7993 BFGS: 291 17:05:48 -1046.067453 3.7902 BFGS: 292 17:05:49 -1046.465256 3.7805 BFGS: 293 17:05:50 -1046.865941 3.7715 BFGS: 294 17:05:51 -1047.269447 3.7625 BFGS: 295 17:05:51 -1047.675763 3.7536 BFGS: 296 17:05:52 -1048.083968 3.7449 BFGS: 297 17:05:53 -1048.494807 3.7362 BFGS: 298 17:05:54 -1048.908027 3.7277 BFGS: 299 17:05:55 -1049.323452 3.7192 BFGS: 300 17:05:56 -1049.741050 3.7108 BFGS: 301 17:05:57 -1050.160661 3.7026 BFGS: 302 17:05:58 -1050.582041 3.6946 BFGS: 303 17:05:58 -1051.005020 3.6865 BFGS: 304 17:05:59 -1051.429580 3.6786 BFGS: 305 17:06:00 -1051.855585 3.6707 BFGS: 306 17:06:01 -1052.282924 3.6629 BFGS: 307 17:06:02 -1052.711482 3.6554 BFGS: 308 17:06:03 -1053.141173 3.6477 BFGS: 309 17:06:04 -1053.571777 3.6403 BFGS: 310 17:06:05 -1054.003266 3.6328 BFGS: 311 17:06:06 -1054.435708 3.6253 BFGS: 312 17:06:07 -1054.868826 3.6182 BFGS: 313 17:06:08 -1055.302575 3.6108 BFGS: 314 17:06:09 -1055.737032 3.6036 BFGS: 315 17:06:09 -1056.172098 3.5964 BFGS: 316 17:06:10 -1056.605577 3.5892 BFGS: 317 17:06:10 -1057.039807 3.5821 BFGS: 318 17:06:10 -1057.474684 3.5751 BFGS: 319 17:06:10 -1057.910291 3.5681 BFGS: 320 17:06:11 -1058.345122 3.5614 BFGS: 321 17:06:11 -1058.780565 3.5545 BFGS: 322 17:06:11 -1059.216732 3.5475 BFGS: 323 17:06:11 -1059.653623 3.5406 BFGS: 324 17:06:11 -1060.091018 3.5336 BFGS: 325 17:06:12 -1060.529087 3.5266 BFGS: 326 17:06:12 -1060.967827 3.5196 BFGS: 327 17:06:12 -1061.407235 3.5125 BFGS: 328 17:06:12 -1061.847310 3.5055 BFGS: 329 17:06:12 -1062.288074 3.4984 BFGS: 330 17:06:12 -1062.729361 3.4914 BFGS: 331 17:06:13 -1063.171381 3.4843 BFGS: 332 17:06:13 -1063.614044 3.4772 BFGS: 333 17:06:14 -1064.057159 3.4702 BFGS: 334 17:06:15 -1064.500411 3.4634 BFGS: 335 17:06:16 -1064.944263 3.4561 BFGS: 336 17:06:17 -1065.389008 3.4490 BFGS: 337 17:06:18 -1065.834698 3.4417 BFGS: 338 17:06:19 -1066.280649 3.4346 BFGS: 339 17:06:20 -1066.727398 3.4274 BFGS: 340 17:06:21 -1067.175093 3.4202 BFGS: 341 17:06:22 -1067.623705 3.4130 BFGS: 342 17:06:23 -1068.073278 3.4058 BFGS: 343 17:06:23 -1068.523818 3.3985 BFGS: 344 17:06:24 -1068.975389 3.3913 BFGS: 345 17:06:24 -1069.427231 3.3842 BFGS: 346 17:06:25 -1069.880040 3.3770 BFGS: 347 17:06:26 -1070.334069 3.3699 BFGS: 348 17:06:26 -1070.789181 3.3627 BFGS: 349 17:06:27 -1071.245325 3.3554 BFGS: 350 17:06:28 -1071.702575 3.3485 BFGS: 351 17:06:29 -1072.160646 3.3413 BFGS: 352 17:06:30 -1072.619869 3.3341 BFGS: 353 17:06:31 -1073.079882 3.3271 BFGS: 354 17:06:32 -1073.540937 3.3200 BFGS: 355 17:06:32 -1074.003302 3.3129 BFGS: 356 17:06:33 -1074.466088 3.3059 BFGS: 357 17:06:33 -1074.929985 3.2989 BFGS: 358 17:06:34 -1075.395093 3.2920 BFGS: 359 17:06:35 -1075.861404 3.2851 BFGS: 360 17:06:35 -1076.328907 3.2782 BFGS: 361 17:06:37 -1076.797491 3.2714 BFGS: 362 17:06:37 -1077.267172 3.2646 BFGS: 363 17:06:38 -1077.738078 3.2579 BFGS: 364 17:06:39 -1078.210164 3.2512 BFGS: 365 17:06:40 -1078.682787 3.2447 BFGS: 366 17:06:40 -1079.156582 3.2380 BFGS: 367 17:06:41 -1079.631668 3.2315 BFGS: 368 17:06:42 -1080.107811 3.2251 BFGS: 369 17:06:43 -1080.585008 3.2186 BFGS: 370 17:06:44 -1081.063337 3.2123 BFGS: 371 17:06:44 -1081.542910 3.2061 BFGS: 372 17:06:45 -1082.023721 3.1999 BFGS: 373 17:06:46 -1082.505764 3.1977 BFGS: 374 17:06:46 -1082.988784 3.2042 BFGS: 375 17:06:47 -1083.473010 3.2106 BFGS: 376 17:06:48 -1083.958440 3.2170 BFGS: 377 17:06:48 -1084.444834 3.2235 BFGS: 378 17:06:49 -1084.932441 3.2298 BFGS: 379 17:06:49 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-1221.586575 1.2641 BFGS: 688 17:10:12 -1221.615072 1.2574 BFGS: 689 17:10:13 -1221.646433 1.2417 BFGS: 690 17:10:14 -1221.680262 1.2144 BFGS: 691 17:10:14 -1221.716420 1.1753 BFGS: 692 17:10:15 -1221.756727 1.1940 BFGS: 693 17:10:16 -1221.804781 1.2318 BFGS: 694 17:10:17 -1221.866550 1.2587 BFGS: 695 17:10:18 -1221.940337 1.2431 BFGS: 696 17:10:19 -1222.062326 1.1591 BFGS: 697 17:10:20 -1222.164951 1.0336 BFGS: 698 17:10:21 -1222.243774 0.9532 BFGS: 699 17:10:22 -1222.312856 1.0574 BFGS: 700 17:10:23 -1222.399954 1.1528 BFGS: 701 17:10:23 -1222.540436 1.2050 BFGS: 702 17:10:24 -1222.789865 1.1602 BFGS: 703 17:10:25 -1223.102526 0.9334 BFGS: 704 17:10:25 -1223.343715 0.6598 BFGS: 705 17:10:25 -1223.563637 0.4228 BFGS: 706 17:10:26 -1223.682064 0.3009 BFGS: 707 17:10:27 -1223.734128 0.2569 BFGS: 708 17:10:28 -1223.773395 0.2404 BFGS: 709 17:10:28 -1223.799645 0.2215 BFGS: 710 17:10:29 -1223.818100 0.1749 BFGS: 711 17:10:30 -1223.830159 0.1546 BFGS: 712 17:10:31 -1223.835987 0.1469 BFGS: 713 17:10:32 -1223.839123 0.1297 BFGS: 714 17:10:32 -1223.841113 0.1153 BFGS: 715 17:10:33 -1223.842626 0.1014 BFGS: 716 17:10:33 -1223.844080 0.0914 BFGS: 717 17:10:33 -1223.845643 0.0954 BFGS: 718 17:10:34 -1223.847399 0.0968 BFGS: 719 17:10:35 -1223.849483 0.0917 BFGS: 720 17:10:36 -1223.852280 0.0830 BFGS: 721 17:10:36 -1223.856375 0.0846 BFGS: 722 17:10:37 -1223.861551 0.0956 BFGS: 723 17:10:38 -1223.866423 0.0932 BFGS: 724 17:10:38 -1223.868724 0.0801 BFGS: 725 17:10:39 -1223.869639 0.0747 BFGS: 726 17:10:40 -1223.870163 0.0809 BFGS: 727 17:10:41 -1223.870718 0.0854 BFGS: 728 17:10:41 -1223.871323 0.0875 BFGS: 729 17:10:42 -1223.872038 0.0871 BFGS: 730 17:10:42 -1223.872631 0.0853 BFGS: 731 17:10:43 -1223.873171 0.0847 BFGS: 732 17:10:44 -1223.873752 0.0848 BFGS: 733 17:10:44 -1223.874476 0.0871 BFGS: 734 17:10:45 -1223.875544 0.0926 BFGS: 735 17:10:46 -1223.876570 0.0983 BFGS: 736 17:10:47 -1223.877694 0.1031 BFGS: 737 17:10:47 -1223.878776 0.1050 BFGS: 738 17:10:48 -1223.879897 0.1048 BFGS: 739 17:10:49 -1223.880961 0.1045 BFGS: 740 17:10:50 -1223.882008 0.1067 BFGS: 741 17:10:50 -1223.883038 0.1139 BFGS: 742 17:10:51 -1223.883968 0.1251 BFGS: 743 17:10:52 -1223.884583 0.1320 BFGS: 744 17:10:53 -1223.885180 0.1385 BFGS: 745 17:10:54 -1223.885487 0.1387 BFGS: 746 17:10:54 -1223.885827 0.1345 BFGS: 747 17:10:55 -1223.885999 0.1313 BFGS: 748 17:10:56 -1223.886139 0.1261 BFGS: 749 17:10:56 -1223.886218 0.1226 BFGS: 750 17:10:57 -1223.886265 0.1205 BFGS: 751 17:10:58 -1223.886287 0.1200 BFGS: 752 17:10:59 -1223.886300 0.1200 BFGS: 753 17:10:59 -1223.886306 0.1203 BFGS: 754 17:11:00 -1223.886311 0.1207 BFGS: 755 17:11:00 -1223.886314 0.1209 BFGS: 756 17:11:01 -1223.886316 0.1209 BFGS: 757 17:11:02 -1223.886317 0.1209 BFGS: 758 17:11:02 -1223.886317 0.1207 BFGS: 759 17:11:03 -1223.886318 0.1206 BFGS: 760 17:11:03 -1223.886318 0.1205 BFGS: 761 17:11:04 -1223.886318 0.1204 BFGS: 762 17:11:05 -1223.886318 0.1204 BFGS: 763 17:11:05 -1223.886318 0.1203 BFGS: 764 17:11:06 -1223.886319 0.1202 BFGS: 765 17:11:07 -1223.886320 0.1201 BFGS: 766 17:11:07 -1223.886325 0.1199 BFGS: 767 17:11:08 -1223.886336 0.1196 BFGS: 768 17:11:09 -1223.886364 0.1191 BFGS: 769 17:11:09 -1223.886437 0.1182 BFGS: 770 17:11:10 -1223.886628 0.1167 BFGS: 771 17:11:11 -1223.887123 0.1141 BFGS: 772 17:11:12 -1223.888400 0.1095 BFGS: 773 17:11:12 -1223.891645 0.1009 BFGS: 774 17:11:13 -1223.899649 0.1133 BFGS: 775 17:11:14 -1223.911082 0.1291 BFGS: 776 17:11:14 -1223.924192 0.1395 BFGS: 777 17:11:15 -1223.938463 0.1499 BFGS: 778 17:11:16 -1223.951342 0.1626 BFGS: 779 17:11:17 -1223.963645 0.1877 BFGS: 780 17:11:18 -1223.977306 0.2038 BFGS: 781 17:11:18 -1223.990104 0.2219 BFGS: 782 17:11:19 -1224.003879 0.2329 BFGS: 783 17:11:20 -1224.016783 0.2478 BFGS: 784 17:11:21 -1224.030027 0.2567 BFGS: 785 17:11:21 -1224.042249 0.2702 BFGS: 786 17:11:22 -1224.053423 0.2824 BFGS: 787 17:11:23 -1224.064908 0.2892 BFGS: 788 17:11:23 -1224.075027 0.3010 BFGS: 789 17:11:24 -1224.085930 0.3060 BFGS: 790 17:11:25 -1224.095538 0.3171 BFGS: 791 17:11:25 -1224.105797 0.3214 BFGS: 792 17:11:26 -1224.114967 0.3301 BFGS: 793 17:11:27 -1224.124765 0.3345 BFGS: 794 17:11:27 -1224.133914 0.3414 BFGS: 795 17:11:28 -1224.143691 0.3447 BFGS: 796 17:11:29 -1224.153543 0.3482 BFGS: 797 17:11:29 -1224.164272 0.3497 BFGS: 798 17:11:30 -1224.177238 0.3479 BFGS: 799 17:11:30 -1224.196537 0.3380 BFGS: 800 17:11:31 -1224.223774 0.3265 BFGS: 801 17:11:32 -1224.261751 0.3382 BFGS: 802 17:11:33 -1224.299759 0.3348 BFGS: 803 17:11:33 -1224.342880 0.3560 BFGS: 804 17:11:34 -1224.386057 0.3520 BFGS: 805 17:11:35 -1224.431460 0.3465 BFGS: 806 17:11:36 -1224.476026 0.3280 BFGS: 807 17:11:36 -1224.520270 0.3076 BFGS: 808 17:11:37 -1224.561779 0.2793 BFGS: 809 17:11:38 -1224.600985 0.2498 BFGS: 810 17:11:39 -1224.635705 0.2145 BFGS: 811 17:11:39 -1224.666667 0.1790 BFGS: 812 17:11:40 -1224.691541 0.1385 BFGS: 813 17:11:40 -1224.711387 0.0989 BFGS: 814 17:11:41 -1224.723915 0.0573 BFGS: 815 17:11:41 -1224.730062 0.0265 BFGS: 816 17:11:42 -1224.730665 0.0174 BFGS: 817 17:11:43 -1224.731108 0.0069 BFGS: 818 17:11:43 -1224.731239 0.0071 BFGS: 819 17:11:44 -1224.731403 0.0043 BFGS: 820 17:11:45 -1224.731421 0.0021 BFGS: 821 17:11:46 -1224.731424 0.0007 BFGS: 822 17:11:47 -1224.731424 0.0004 BFGS: 823 17:11:47 -1224.731425 0.0001 BFGS: 824 17:11:48 -1224.731425 0.0000 BFGS: 825 17:11:49 -1224.731425 0.0000 BFGS: 826 17:11:49 -1224.731425 0.0000 BFGS: 827 17:11:50 -1224.731425 0.0000 BFGS: 828 17:11:51 -1224.731425 0.0000 BFGS: 829 17:11:52 -1224.731425 0.0000 BFGS: 830 17:11:53 -1224.731425 0.0000 BFGS: 831 17:11:54 -1224.731425 0.0000 BFGS: 832 17:11:55 -1224.731425 0.0000 BFGS: 833 17:11:55 -1224.731425 0.0000 Minimization converged after 833 steps. Maximum force component: 8.078018108633437e-09 eV/Angstrom Maximum stress component: 2.669736994568186e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[3.61686471e-02 8.22622317e-01 4.70507585e-01] [1.77377683e-01 2.13546330e-01 4.70507585e-01] [7.86453670e-01 9.63831353e-01 4.70507585e-01] [7.02835314e-01 1.55955651e-01 8.03840918e-01] [8.44044349e-01 5.46879663e-01 8.03840918e-01] [4.53120337e-01 2.97164686e-01 8.03840918e-01] [3.69501980e-01 4.89288984e-01 1.37174251e-01] [5.10711016e-01 8.80212996e-01 1.37174251e-01] [1.19787004e-01 6.30498020e-01 1.37174251e-01] [9.63831353e-01 1.77377683e-01 5.29492415e-01] [8.22622317e-01 7.86453670e-01 5.29492415e-01] [2.13546330e-01 3.61686471e-02 5.29492415e-01] [6.30498020e-01 5.10711016e-01 8.62825749e-01] [4.89288984e-01 1.19787004e-01 8.62825749e-01] [8.80212996e-01 3.69501980e-01 8.62825749e-01] [2.97164686e-01 8.44044349e-01 1.96159082e-01] [1.55955651e-01 4.53120337e-01 1.96159082e-01] [5.46879663e-01 7.02835314e-01 1.96159082e-01] [4.90745364e-02 8.07334996e-01 5.95345517e-01] [1.92665004e-01 2.41739541e-01 5.95345517e-01] [7.58260459e-01 9.50925464e-01 5.95345517e-01] [7.15741203e-01 1.40668329e-01 9.28678850e-01] [8.59331671e-01 5.75072874e-01 9.28678850e-01] [4.24927126e-01 2.84258797e-01 9.28678850e-01] [3.82407870e-01 4.74001663e-01 2.62012183e-01] [5.25998337e-01 9.08406207e-01 2.62012183e-01] [9.15937928e-02 6.17592130e-01 2.62012183e-01] [9.50925464e-01 1.92665004e-01 4.04654483e-01] [8.07334996e-01 7.58260459e-01 4.04654483e-01] [2.41739541e-01 4.90745364e-02 4.04654483e-01] [6.17592130e-01 5.25998337e-01 7.37987817e-01] [4.74001663e-01 9.15937928e-02 7.37987817e-01] [9.08406207e-01 3.82407870e-01 7.37987817e-01] [2.84258797e-01 8.59331671e-01 7.13211500e-02] [1.40668329e-01 4.24927126e-01 7.13211500e-02] [5.75072874e-01 7.15741203e-01 7.13211500e-02] [3.21813385e-02 8.79716421e-01 7.14589548e-01] [1.20283579e-01 1.52464918e-01 7.14589548e-01] [8.47535082e-01 9.67818661e-01 7.14589548e-01] [6.98848005e-01 2.13049754e-01 4.79228808e-02] [7.86950246e-01 4.85798251e-01 4.79228808e-02] [5.14201749e-01 3.01151995e-01 4.79228808e-02] [3.65514672e-01 5.46383088e-01 3.81256214e-01] [4.53616912e-01 8.19131584e-01 3.81256214e-01] [1.80868416e-01 6.34485328e-01 3.81256214e-01] [9.67818661e-01 1.20283579e-01 2.85410452e-01] [8.79716421e-01 8.47535082e-01 2.85410452e-01] [1.52464918e-01 3.21813385e-02 2.85410452e-01] [6.34485328e-01 4.53616912e-01 6.18743786e-01] [5.46383088e-01 1.80868416e-01 6.18743786e-01] [8.19131584e-01 3.65514672e-01 6.18743786e-01] [3.01151995e-01 7.86950246e-01 9.52077119e-01] [2.13049754e-01 5.14201749e-01 9.52077119e-01] [4.85798251e-01 6.98848005e-01 9.52077119e-01] [8.08857976e-01 7.54097907e-01 7.80936775e-01] [2.45902093e-01 5.47600687e-02 7.80936775e-01] [9.45239931e-01 1.91142024e-01 7.80936775e-01] [4.75524643e-01 8.74312407e-02 1.14270109e-01] [9.12568759e-01 3.88093402e-01 1.14270109e-01] [6.11906598e-01 5.24475357e-01 1.14270109e-01] [1.42191309e-01 4.20764574e-01 4.47603442e-01] [5.79235426e-01 7.21426735e-01 4.47603442e-01] [2.78573265e-01 8.57808691e-01 4.47603442e-01] [1.91142024e-01 2.45902093e-01 2.19063225e-01] [7.54097907e-01 9.45239931e-01 2.19063225e-01] [5.47600687e-02 8.08857976e-01 2.19063225e-01] [8.57808691e-01 5.79235426e-01 5.52396558e-01] [4.20764574e-01 2.78573265e-01 5.52396558e-01] [7.21426735e-01 1.42191309e-01 5.52396558e-01] [5.24475357e-01 9.12568759e-01 8.85729891e-01] [8.74312407e-02 6.11906598e-01 8.85729891e-01] [3.88093402e-01 4.75524643e-01 8.85729891e-01] [2.99437433e-01 8.73386131e-01 5.70839045e-01] [1.26613869e-01 4.26051302e-01 5.70839045e-01] [5.73948698e-01 7.00562567e-01 5.70839045e-01] [9.66104100e-01 2.06719465e-01 9.04172378e-01] [7.93280535e-01 7.59384635e-01 9.04172378e-01] [2.40615365e-01 3.38959001e-02 9.04172378e-01] [6.32770767e-01 5.40052798e-01 2.37505712e-01] [4.59947202e-01 9.27179684e-02 2.37505712e-01] [9.07282032e-01 3.67229233e-01 2.37505712e-01] [7.00562567e-01 1.26613869e-01 4.29160955e-01] [8.73386131e-01 5.73948698e-01 4.29160955e-01] [4.26051302e-01 2.99437433e-01 4.29160955e-01] [3.67229233e-01 4.59947202e-01 7.62494288e-01] [5.40052798e-01 9.07282032e-01 7.62494288e-01] [9.27179684e-02 6.32770767e-01 7.62494288e-01] [3.38959001e-02 7.93280535e-01 9.58276215e-02] [2.06719465e-01 2.40615365e-01 9.58276215e-02] [7.59384635e-01 9.66104100e-01 9.58276215e-02] [1.20450535e-16 2.40901071e-16 1.22511311e-16] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [6.85597851e-17 2.53822792e-16 8.36339702e-01] [6.66666667e-01 3.33333333e-01 1.69673035e-01] [3.33333333e-01 6.66666667e-01 5.03006369e-01] [7.34071662e-17 3.08279707e-16 1.63660298e-01] [6.66666667e-01 3.33333333e-01 4.96993631e-01] [3.33333333e-01 6.66666667e-01 8.30326965e-01] [9.72843906e-17 2.74850662e-16 6.06671117e-01] [6.66666667e-01 3.33333333e-01 9.40004451e-01] [3.33333333e-01 6.66666667e-01 2.73337784e-01] [4.46825607e-17 2.87251837e-16 3.93328883e-01] [6.66666667e-01 3.33333333e-01 7.26662216e-01] [3.33333333e-01 6.66666667e-01 5.99955493e-02] [7.85091295e-01 7.37622374e-01 6.49909021e-01] [2.62377626e-01 4.74689206e-02 6.49909021e-01] [9.52531079e-01 2.14908705e-01 6.49909021e-01] [4.51757962e-01 7.09557078e-02 9.83242355e-01] [9.29044292e-01 3.80802254e-01 9.83242355e-01] [6.19197746e-01 5.48242038e-01 9.83242355e-01] [1.18424628e-01 4.04289041e-01 3.16575688e-01] [5.95710959e-01 7.14135587e-01 3.16575688e-01] [2.85864413e-01 8.81575372e-01 3.16575688e-01] [2.14908705e-01 2.62377626e-01 3.50090979e-01] [7.37622374e-01 9.52531079e-01 3.50090979e-01] [4.74689206e-02 7.85091295e-01 3.50090979e-01] [8.81575372e-01 5.95710959e-01 6.83424312e-01] [4.04289041e-01 2.85864413e-01 6.83424312e-01] [7.14135587e-01 1.18424628e-01 6.83424312e-01] [5.48242038e-01 9.29044292e-01 1.67576454e-02] [7.09557078e-02 6.19197746e-01 1.67576454e-02] [3.80802254e-01 4.51757962e-01 1.67576454e-02] [6.27473547e-01 5.33270222e-01 4.93637684e-01] [4.66729778e-01 9.42033250e-02 4.93637684e-01] [9.05796675e-01 3.72526453e-01 4.93637684e-01] [2.94140214e-01 8.66603556e-01 8.26971018e-01] [1.33396444e-01 4.27536658e-01 8.26971018e-01] [5.72463342e-01 7.05859786e-01 8.26971018e-01] [9.60806881e-01 1.99936889e-01 1.60304351e-01] [8.00063111e-01 7.60869992e-01 1.60304351e-01] [2.39130008e-01 3.91931195e-02 1.60304351e-01] [3.72526453e-01 4.66729778e-01 5.06362316e-01] [5.33270222e-01 9.05796675e-01 5.06362316e-01] [9.42033250e-02 6.27473547e-01 5.06362316e-01] [3.91931195e-02 8.00063111e-01 8.39695649e-01] [1.99936889e-01 2.39130008e-01 8.39695649e-01] [7.60869992e-01 9.60806881e-01 8.39695649e-01] [7.05859786e-01 1.33396444e-01 1.73028982e-01] [8.66603556e-01 5.72463342e-01 1.73028982e-01] [4.27536658e-01 2.94140214e-01 1.73028982e-01] [2.70057334e-01 8.49696891e-01 7.00351277e-01] [1.50303109e-01 4.20360442e-01 7.00351277e-01] [5.79639558e-01 7.29942666e-01 7.00351277e-01] [9.36724000e-01 1.83030225e-01 3.36846102e-02] [8.16969775e-01 7.53693776e-01 3.36846102e-02] [2.46306224e-01 6.32759996e-02 3.36846102e-02] [6.03390667e-01 5.16363558e-01 3.67017944e-01] [4.83636442e-01 8.70271089e-02 3.67017944e-01] [9.12972891e-01 3.96609333e-01 3.67017944e-01] [7.29942666e-01 1.50303109e-01 2.99648723e-01] [8.49696891e-01 5.79639558e-01 2.99648723e-01] [4.20360442e-01 2.70057334e-01 2.99648723e-01] [3.96609333e-01 4.83636442e-01 6.32982056e-01] [5.16363558e-01 9.12972891e-01 6.32982056e-01] [8.70271089e-02 6.03390667e-01 6.32982056e-01] [6.32759996e-02 8.16969775e-01 9.66315390e-01] [1.83030225e-01 2.46306224e-01 9.66315390e-01] [7.53693776e-01 9.36724000e-01 9.66315390e-01]] cellpar = Cell([[10.320072210285646, -0.06358014153366985, 8.788913525213529e-16], [-5.104974087398469, 8.96923477376378, 1.534138752852031e-15], [2.187739774147765e-15, 4.620075535646212e-15, 19.014800534151288]]) forces = [[-6.86868176e-09 4.25913043e-09 -3.13814511e-10] [-2.54174271e-10 -8.07801811e-09 -3.13814511e-10] [ 7.12285603e-09 3.81888768e-09 -3.13814511e-10] [-6.86868176e-09 4.25913043e-09 -3.13814511e-10] [-2.54174271e-10 -8.07801811e-09 -3.13814511e-10] [ 7.12285603e-09 3.81888768e-09 -3.13814511e-10] [-6.86868176e-09 4.25913043e-09 -3.13814511e-10] [-2.54174271e-10 -8.07801811e-09 -3.13814511e-10] [ 7.12285603e-09 3.81888768e-09 -3.13814511e-10] [ 6.86868176e-09 -4.25913043e-09 3.13814511e-10] [ 2.54174271e-10 8.07801811e-09 3.13814511e-10] [-7.12285603e-09 -3.81888768e-09 3.13814511e-10] [ 6.86868176e-09 -4.25913043e-09 3.13814511e-10] [ 2.54174271e-10 8.07801811e-09 3.13814511e-10] [-7.12285603e-09 -3.81888768e-09 3.13814511e-10] [ 6.86868176e-09 -4.25913043e-09 3.13814511e-10] [ 2.54174271e-10 8.07801811e-09 3.13814511e-10] [-7.12285603e-09 -3.81888768e-09 3.13814511e-10] [ 3.57801474e-10 1.66003162e-10 3.89231721e-09] [-3.22663692e-10 2.26863585e-10 3.89231721e-09] [-3.51377817e-11 -3.92866747e-10 3.89231721e-09] [ 3.57801474e-10 1.66003162e-10 3.89231721e-09] [-3.22663692e-10 2.26863585e-10 3.89231721e-09] [-3.51377817e-11 -3.92866747e-10 3.89231721e-09] [ 3.57801474e-10 1.66003162e-10 3.89231721e-09] [-3.22663692e-10 2.26863585e-10 3.89231721e-09] [-3.51377817e-11 -3.92866747e-10 3.89231721e-09] [-3.57801474e-10 -1.66003162e-10 -3.89231721e-09] [ 3.22663692e-10 -2.26863585e-10 -3.89231721e-09] [ 3.51377817e-11 3.92866747e-10 -3.89231721e-09] [-3.57801474e-10 -1.66003162e-10 -3.89231721e-09] [ 3.22663692e-10 -2.26863585e-10 -3.89231721e-09] [ 3.51377817e-11 3.92866747e-10 -3.89231721e-09] [-3.57801474e-10 -1.66003162e-10 -3.89231721e-09] [ 3.22663692e-10 -2.26863585e-10 -3.89231721e-09] [ 3.51377817e-11 3.92866747e-10 -3.89231721e-09] [ 7.02673662e-10 -2.36163636e-09 -6.52029642e-09] [ 1.69390025e-09 1.78935142e-09 -6.52029642e-09] [-2.39657391e-09 5.72284936e-10 -6.52029642e-09] [ 7.02673662e-10 -2.36163636e-09 -6.52029642e-09] [ 1.69390025e-09 1.78935142e-09 -6.52029642e-09] [-2.39657391e-09 5.72284936e-10 -6.52029642e-09] [ 7.02673662e-10 -2.36163636e-09 -6.52029642e-09] [ 1.69390025e-09 1.78935142e-09 -6.52029642e-09] [-2.39657391e-09 5.72284936e-10 -6.52029642e-09] [-7.02673662e-10 2.36163636e-09 6.52029642e-09] [-1.69390025e-09 -1.78935142e-09 6.52029642e-09] [ 2.39657391e-09 -5.72284936e-10 6.52029642e-09] [-7.02673662e-10 2.36163636e-09 6.52029642e-09] [-1.69390025e-09 -1.78935142e-09 6.52029642e-09] [ 2.39657391e-09 -5.72284936e-10 6.52029642e-09] [-7.02673662e-10 2.36163636e-09 6.52029642e-09] [-1.69390025e-09 -1.78935142e-09 6.52029642e-09] [ 2.39657391e-09 -5.72284936e-10 6.52029642e-09] [-1.90146265e-09 7.94327867e-11 -1.34507226e-09] [ 8.81940516e-10 -1.68643136e-09 -1.34507226e-09] [ 1.01952214e-09 1.60699857e-09 -1.34507226e-09] [-1.90146265e-09 7.94327867e-11 -1.34507226e-09] [ 8.81940516e-10 -1.68643136e-09 -1.34507226e-09] [ 1.01952214e-09 1.60699857e-09 -1.34507226e-09] [-1.90146265e-09 7.94327867e-11 -1.34507226e-09] [ 8.81940516e-10 -1.68643136e-09 -1.34507226e-09] [ 1.01952214e-09 1.60699857e-09 -1.34507226e-09] [ 1.90146265e-09 -7.94327867e-11 1.34507226e-09] [-8.81940516e-10 1.68643136e-09 1.34507226e-09] [-1.01952214e-09 -1.60699857e-09 1.34507226e-09] [ 1.90146265e-09 -7.94327867e-11 1.34507226e-09] [-8.81940516e-10 1.68643136e-09 1.34507226e-09] [-1.01952214e-09 -1.60699857e-09 1.34507226e-09] [ 1.90146265e-09 -7.94327867e-11 1.34507226e-09] [-8.81940516e-10 1.68643136e-09 1.34507226e-09] [-1.01952214e-09 -1.60699857e-09 1.34507226e-09] [ 2.10614601e-09 -4.41698582e-09 1.18286555e-09] [ 2.77214892e-09 4.03246886e-09 1.18286555e-09] [-4.87829493e-09 3.84516961e-10 1.18286555e-09] [ 2.10614601e-09 -4.41698582e-09 1.18286555e-09] [ 2.77214892e-09 4.03246886e-09 1.18286555e-09] [-4.87829493e-09 3.84516961e-10 1.18286555e-09] [ 2.10614601e-09 -4.41698582e-09 1.18286555e-09] [ 2.77214892e-09 4.03246886e-09 1.18286555e-09] [-4.87829493e-09 3.84516961e-10 1.18286555e-09] [-2.10614601e-09 4.41698582e-09 -1.18286555e-09] [-2.77214892e-09 -4.03246886e-09 -1.18286555e-09] [ 4.87829493e-09 -3.84516961e-10 -1.18286555e-09] [-2.10614601e-09 4.41698582e-09 -1.18286555e-09] [-2.77214892e-09 -4.03246886e-09 -1.18286555e-09] [ 4.87829493e-09 -3.84516961e-10 -1.18286555e-09] [-2.10614601e-09 4.41698582e-09 -1.18286555e-09] [-2.77214892e-09 -4.03246886e-09 -1.18286555e-09] [ 4.87829493e-09 -3.84516961e-10 -1.18286555e-09] [ 6.39953537e-30 1.09282799e-29 1.66667031e-30] [-1.44730693e-29 8.91660231e-32 4.16667577e-31] [ 3.69548738e-30 1.25117542e-29 1.66667031e-30] [ 1.53730140e-25 3.24660150e-25 1.33614907e-09] [ 1.53737299e-25 3.24647571e-25 1.33614907e-09] [ 1.53732824e-25 3.24655433e-25 1.33614907e-09] [-1.53733719e-25 -3.24653860e-25 -1.33614907e-09] [-1.53730063e-25 -3.24647615e-25 -1.33614907e-09] [-1.53737299e-25 -3.24647571e-25 -1.33614907e-09] [-1.11454716e-25 -2.35226010e-25 -9.68273475e-10] [-1.11386625e-25 -2.35332973e-25 -9.68273475e-10] [-1.11404755e-25 -2.35339129e-25 -9.68273475e-10] [ 1.11440629e-25 2.35288769e-25 9.68273475e-10] [ 1.11447866e-25 2.35288725e-25 9.68273475e-10] [ 1.11418765e-25 2.35263835e-25 9.68273475e-10] [ 3.96084363e-09 3.40022350e-09 5.07962147e-09] [-4.92510174e-09 1.73007946e-09 5.07962147e-09] [ 9.64258113e-10 -5.13030296e-09 5.07962147e-09] [ 3.96084363e-09 3.40022350e-09 5.07962147e-09] [-4.92510174e-09 1.73007946e-09 5.07962147e-09] [ 9.64258113e-10 -5.13030296e-09 5.07962147e-09] [ 3.96084363e-09 3.40022350e-09 5.07962147e-09] [-4.92510174e-09 1.73007946e-09 5.07962147e-09] [ 9.64258113e-10 -5.13030296e-09 5.07962147e-09] [-3.96084363e-09 -3.40022350e-09 -5.07962147e-09] [ 4.92510174e-09 -1.73007946e-09 -5.07962147e-09] [-9.64258113e-10 5.13030296e-09 -5.07962147e-09] [-3.96084363e-09 -3.40022350e-09 -5.07962147e-09] [ 4.92510174e-09 -1.73007946e-09 -5.07962147e-09] [-9.64258113e-10 5.13030296e-09 -5.07962147e-09] [-3.96084363e-09 -3.40022350e-09 -5.07962147e-09] [ 4.92510174e-09 -1.73007946e-09 -5.07962147e-09] [-9.64258113e-10 5.13030296e-09 -5.07962147e-09] [ 2.23521803e-09 -1.10738375e-09 -4.72649218e-10] [-1.58586552e-10 2.48944747e-09 -4.72649218e-10] [-2.07663148e-09 -1.38206372e-09 -4.72649218e-10] [ 2.23521803e-09 -1.10738375e-09 -4.72649218e-10] [-1.58586552e-10 2.48944747e-09 -4.72649218e-10] [-2.07663148e-09 -1.38206372e-09 -4.72649218e-10] [ 2.23521803e-09 -1.10738375e-09 -4.72649218e-10] [-1.58586552e-10 2.48944747e-09 -4.72649218e-10] [-2.07663148e-09 -1.38206372e-09 -4.72649218e-10] [-2.23521803e-09 1.10738375e-09 4.72649218e-10] [ 1.58586552e-10 -2.48944747e-09 4.72649218e-10] [ 2.07663148e-09 1.38206372e-09 4.72649218e-10] [-2.23521803e-09 1.10738375e-09 4.72649218e-10] [ 1.58586552e-10 -2.48944747e-09 4.72649218e-10] [ 2.07663148e-09 1.38206372e-09 4.72649218e-10] [-2.23521803e-09 1.10738375e-09 4.72649218e-10] [ 1.58586552e-10 -2.48944747e-09 4.72649218e-10] [ 2.07663148e-09 1.38206372e-09 4.72649218e-10] [ 5.83594474e-11 -2.52482915e-09 -4.69908892e-10] [ 2.15738646e-09 1.31295534e-09 -4.69908892e-10] [-2.21574591e-09 1.21187381e-09 -4.69908892e-10] [ 5.83594474e-11 -2.52482915e-09 -4.69908892e-10] [ 2.15738646e-09 1.31295534e-09 -4.69908892e-10] [-2.21574591e-09 1.21187381e-09 -4.69908892e-10] [ 5.83594474e-11 -2.52482915e-09 -4.69908892e-10] [ 2.15738646e-09 1.31295534e-09 -4.69908892e-10] [-2.21574591e-09 1.21187381e-09 -4.69908892e-10] [-5.83594474e-11 2.52482915e-09 4.69908892e-10] [-2.15738646e-09 -1.31295534e-09 4.69908892e-10] [ 2.21574591e-09 -1.21187381e-09 4.69908892e-10] [-5.83594474e-11 2.52482915e-09 4.69908892e-10] [-2.15738646e-09 -1.31295534e-09 4.69908892e-10] [ 2.21574591e-09 -1.21187381e-09 4.69908892e-10] [-5.83594474e-11 2.52482915e-09 4.69908892e-10] [-2.15738646e-09 -1.31295534e-09 4.69908892e-10] [ 2.21574591e-09 -1.21187381e-09 4.69908892e-10]] stress = [-1.83096617e-10 -1.83096617e-10 -2.66973699e-10 7.59428981e-25 2.74039186e-25 -3.58916398e-25] energy per atom = -7.702713362673234 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0