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 17:30:47 -704.431620 6.924687 BFGS: 1 17:30:48 -713.012611 6.961515 BFGS: 2 17:30:49 -721.993609 6.979782 BFGS: 3 17:30:49 -731.174498 6.974674 BFGS: 4 17:30:50 -740.195294 6.938788 BFGS: 5 17:30:50 -748.591278 6.871181 BFGS: 6 17:30:51 -756.059747 6.773987 BFGS: 7 17:30:52 -762.567660 6.653965 BFGS: 8 17:30:53 -768.241104 6.518634 BFGS: 9 17:30:55 -773.239922 6.376428 BFGS: 10 17:30:56 -777.697354 6.226719 BFGS: 11 17:30:58 -781.730323 6.080304 BFGS: 12 17:30:59 -785.440785 5.939821 BFGS: 13 17:30:59 -788.913666 5.806777 BFGS: 14 17:31:01 -792.206612 5.680331 BFGS: 15 17:31:02 -795.355355 5.559477 BFGS: 16 17:31:03 -798.380431 5.444008 BFGS: 17 17:31:03 -801.291792 5.333863 BFGS: 18 17:31:03 -804.086750 5.228691 BFGS: 19 17:31:03 -806.762583 5.129167 BFGS: 20 17:31:04 -809.322346 5.035668 BFGS: 21 17:31:04 -811.770280 4.948291 BFGS: 22 17:31:04 -814.113012 4.878663 BFGS: 23 17:31:04 -816.357743 4.819900 BFGS: 24 17:31:04 -818.510834 4.763421 BFGS: 25 17:31:04 -820.580578 4.708943 BFGS: 26 17:31:04 -822.575778 4.658101 BFGS: 27 17:31:05 -824.504775 4.606935 BFGS: 28 17:31:05 -826.377045 4.558812 BFGS: 29 17:31:05 -828.199484 4.513205 BFGS: 30 17:31:05 -829.978908 4.469917 BFGS: 31 17:31:05 -831.721410 4.429043 BFGS: 32 17:31:05 -833.431890 4.390699 BFGS: 33 17:31:05 -835.114468 4.354713 BFGS: 34 17:31:05 -836.772570 4.321085 BFGS: 35 17:31:06 -838.409089 4.290014 BFGS: 36 17:31:06 -840.026182 4.260967 BFGS: 37 17:31:06 -841.625426 4.234003 BFGS: 38 17:31:06 -843.208356 4.209481 BFGS: 39 17:31:06 -844.775853 4.186469 BFGS: 40 17:31:06 -846.328768 4.164724 BFGS: 41 17:31:06 -847.868382 4.145429 BFGS: 42 17:31:06 -849.394585 4.127098 BFGS: 43 17:31:07 -850.907437 4.110904 BFGS: 44 17:31:07 -852.407485 4.094940 BFGS: 45 17:31:08 -853.895272 4.079870 BFGS: 46 17:31:08 -855.371609 4.065810 BFGS: 47 17:31:09 -856.837749 4.051124 BFGS: 48 17:31:10 -858.294224 4.037467 BFGS: 49 17:31:11 -859.741335 4.024423 BFGS: 50 17:31:12 -861.179827 4.012077 BFGS: 51 17:31:14 -862.610599 3.999522 BFGS: 52 17:31:15 -864.034353 3.987005 BFGS: 53 17:31:16 -865.451936 3.974585 BFGS: 54 17:31:16 -866.864619 3.962960 BFGS: 55 17:31:17 -868.272804 3.950530 BFGS: 56 17:31:18 -869.677116 3.938248 BFGS: 57 17:31:20 -871.078175 3.926546 BFGS: 58 17:31:21 -872.475945 3.913629 BFGS: 59 17:31:22 -873.870750 3.900676 BFGS: 60 17:31:24 -875.262779 3.887512 BFGS: 61 17:31:26 -876.652248 3.874065 BFGS: 62 17:31:28 -878.039719 3.861248 BFGS: 63 17:31:29 -879.425220 3.848440 BFGS: 64 17:31:31 -880.808255 3.835134 BFGS: 65 17:31:33 -882.189088 3.821296 BFGS: 66 17:31:34 -883.567764 3.806900 BFGS: 67 17:31:34 -884.944187 3.792289 BFGS: 68 17:31:35 -886.318915 3.779593 BFGS: 69 17:31:36 -887.691943 3.764558 BFGS: 70 17:31:37 -889.062721 3.749164 BFGS: 71 17:31:38 -890.431209 3.734039 BFGS: 72 17:31:39 -891.797367 3.718282 BFGS: 73 17:31:39 -893.161291 3.702253 BFGS: 74 17:31:41 -894.523082 3.687524 BFGS: 75 17:31:42 -895.883291 3.671432 BFGS: 76 17:31:44 -897.241479 3.653804 BFGS: 77 17:31:45 -898.598081 3.636768 BFGS: 78 17:31:46 -899.952553 3.619481 BFGS: 79 17:31:48 -901.305054 3.602075 BFGS: 80 17:31:49 -902.655705 3.584157 BFGS: 81 17:31:50 -904.004648 3.669409 BFGS: 82 17:31:51 -905.352008 3.794246 BFGS: 83 17:31:51 -906.697853 3.920036 BFGS: 84 17:31:52 -908.042181 4.046663 BFGS: 85 17:31:52 -909.385282 4.173943 BFGS: 86 17:31:52 -910.726952 4.301990 BFGS: 87 17:31:53 -912.066807 4.430407 BFGS: 88 17:31:53 -913.404471 4.558934 BFGS: 89 17:31:54 -914.740369 4.688233 BFGS: 90 17:31:55 -916.072897 4.816162 BFGS: 91 17:31:56 -917.401305 4.943764 BFGS: 92 17:31:58 -918.724692 5.070159 BFGS: 93 17:31:59 -920.042278 5.195639 BFGS: 94 17:32:00 -921.350848 5.318567 BFGS: 95 17:32:01 -922.648516 5.438683 BFGS: 96 17:32:02 -923.932728 5.555193 BFGS: 97 17:32:04 -925.200580 5.667365 BFGS: 98 17:32:04 -926.449216 5.774065 BFGS: 99 17:32:05 -927.675716 5.874672 BFGS: 100 17:32:07 -928.876460 5.968257 BFGS: 101 17:32:08 -930.046333 6.054032 BFGS: 102 17:32:09 -931.184368 6.131353 BFGS: 103 17:32:10 -932.288900 6.199311 BFGS: 104 17:32:10 -933.359688 6.258021 BFGS: 105 17:32:11 -934.397985 6.307550 BFGS: 106 17:32:12 -935.405492 6.348553 BFGS: 107 17:32:13 -936.384303 6.381173 BFGS: 108 17:32:14 -937.336855 6.406093 BFGS: 109 17:32:15 -938.265640 6.457941 BFGS: 110 17:32:16 -939.173053 6.509950 BFGS: 111 17:32:18 -940.061218 6.554622 BFGS: 112 17:32:19 -940.932164 6.592159 BFGS: 113 17:32:20 -941.787409 6.624733 BFGS: 114 17:32:21 -942.628504 6.651782 BFGS: 115 17:32:22 -943.456783 6.674338 BFGS: 116 17:32:23 -944.273143 6.693202 BFGS: 117 17:32:24 -945.078231 6.708753 BFGS: 118 17:32:25 -945.872785 6.721101 BFGS: 119 17:32:26 -946.657408 6.730654 BFGS: 120 17:32:27 -947.432684 6.737745 BFGS: 121 17:32:28 -948.199025 6.742547 BFGS: 122 17:32:30 -948.956917 6.745279 BFGS: 123 17:32:30 -949.706773 6.746138 BFGS: 124 17:32:31 -950.448986 6.745297 BFGS: 125 17:32:32 -951.183959 6.742887 BFGS: 126 17:32:33 -951.912042 6.739238 BFGS: 127 17:32:34 -952.633594 6.733805 BFGS: 128 17:32:36 -953.348912 6.727464 BFGS: 129 17:32:38 -954.058270 6.719927 BFGS: 130 17:32:39 -954.762099 6.711206 BFGS: 131 17:32:40 -955.460614 6.701568 BFGS: 132 17:32:40 -956.154037 6.690959 BFGS: 133 17:32:41 -956.842674 6.679379 BFGS: 134 17:32:42 -957.526759 6.666948 BFGS: 135 17:32:43 -958.206470 6.653610 BFGS: 136 17:32:43 -958.882063 6.639491 BFGS: 137 17:32:44 -959.553721 6.624715 BFGS: 138 17:32:44 -960.221647 6.609029 BFGS: 139 17:32:45 -960.885630 6.593100 BFGS: 140 17:32:46 -961.546106 6.575751 BFGS: 141 17:32:46 -962.203131 6.558047 BFGS: 142 17:32:47 -962.856761 6.539366 BFGS: 143 17:32:48 -963.507065 6.520225 BFGS: 144 17:32:48 -964.154111 6.500174 BFGS: 145 17:32:48 -964.797963 6.479706 BFGS: 146 17:32:49 -965.438624 6.458490 BFGS: 147 17:32:49 -966.076150 6.436632 BFGS: 148 17:32:50 -966.710604 6.414246 BFGS: 149 17:32:50 -967.341932 6.391314 BFGS: 150 17:32:50 -967.970164 6.368004 BFGS: 151 17:32:52 -968.595335 6.344145 BFGS: 152 17:32:53 -969.217451 6.319848 BFGS: 153 17:32:54 -969.836509 6.295059 BFGS: 154 17:32:55 -970.452538 6.269713 BFGS: 155 17:32:57 -971.065658 6.243808 BFGS: 156 17:32:58 -971.675790 6.217715 BFGS: 157 17:32:59 -972.283066 6.191472 BFGS: 158 17:33:00 -972.887281 6.164996 BFGS: 159 17:33:00 -973.488683 6.138357 BFGS: 160 17:33:01 -974.087330 6.111539 BFGS: 161 17:33:02 -974.683321 6.084633 BFGS: 162 17:33:03 -975.276794 6.057692 BFGS: 163 17:33:05 -975.867900 6.031198 BFGS: 164 17:33:06 -976.456629 6.004114 BFGS: 165 17:33:07 -977.043110 5.977311 BFGS: 166 17:33:08 -977.627487 5.950537 BFGS: 167 17:33:09 -978.209879 5.923929 BFGS: 168 17:33:09 -978.790424 5.897495 BFGS: 169 17:33:10 -979.369253 5.871260 BFGS: 170 17:33:11 -979.946509 5.845261 BFGS: 171 17:33:12 -980.522320 5.819499 BFGS: 172 17:33:12 -981.096872 5.794253 BFGS: 173 17:33:13 -981.670279 5.769123 BFGS: 174 17:33:13 -982.242601 5.744179 BFGS: 175 17:33:14 -982.814030 5.719397 BFGS: 176 17:33:15 -983.384717 5.694885 BFGS: 177 17:33:15 -983.954741 5.670985 BFGS: 178 17:33:16 -984.524217 5.647306 BFGS: 179 17:33:16 -985.093253 5.623978 BFGS: 180 17:33:17 -985.661590 5.600940 BFGS: 181 17:33:17 -986.229098 5.578241 BFGS: 182 17:33:18 -986.795885 5.555848 BFGS: 183 17:33:18 -987.362072 5.533769 BFGS: 184 17:33:19 -987.927743 5.512165 BFGS: 185 17:33:19 -988.492980 5.490620 BFGS: 186 17:33:20 -989.057892 5.469303 BFGS: 187 17:33:20 -989.622537 5.448349 BFGS: 188 17:33:21 -990.186988 5.427702 BFGS: 189 17:33:21 -990.751312 5.407265 BFGS: 190 17:33:22 -991.315571 5.387080 BFGS: 191 17:33:24 -991.879823 5.367102 BFGS: 192 17:33:25 -992.444172 5.347341 BFGS: 193 17:33:25 -993.008624 5.327641 BFGS: 194 17:33:25 -993.573253 5.308211 BFGS: 195 17:33:25 -994.138223 5.288547 BFGS: 196 17:33:26 -994.703364 5.269594 BFGS: 197 17:33:27 -995.268780 5.250610 BFGS: 198 17:33:28 -995.834440 5.231903 BFGS: 199 17:33:29 -996.400377 5.213262 BFGS: 200 17:33:30 -996.966615 5.194797 BFGS: 201 17:33:30 -997.533185 5.176407 BFGS: 202 17:33:31 -998.100121 5.158268 BFGS: 203 17:33:32 -998.667447 5.139876 BFGS: 204 17:33:32 -999.235133 5.121854 BFGS: 205 17:33:33 -999.803149 5.103818 BFGS: 206 17:33:34 -1000.371547 5.085965 BFGS: 207 17:33:34 -1000.940284 5.067995 BFGS: 208 17:33:35 -1001.509386 5.050213 BFGS: 209 17:33:35 -1002.078856 5.032453 BFGS: 210 17:33:36 -1002.648690 5.014746 BFGS: 211 17:33:37 -1003.218890 4.997117 BFGS: 212 17:33:37 -1003.789472 4.979575 BFGS: 213 17:33:38 -1004.360424 4.962129 BFGS: 214 17:33:39 -1004.932131 4.944209 BFGS: 215 17:33:39 -1005.504214 4.926660 BFGS: 216 17:33:40 -1006.076655 4.909006 BFGS: 217 17:33:41 -1006.649434 4.891430 BFGS: 218 17:33:41 -1007.222559 4.873839 BFGS: 219 17:33:42 -1007.796130 4.856304 BFGS: 220 17:33:43 -1008.370030 4.838769 BFGS: 221 17:33:43 -1008.944227 4.821258 BFGS: 222 17:33:44 -1009.518683 4.803741 BFGS: 223 17:33:45 -1010.093373 4.786242 BFGS: 224 17:33:46 -1010.668263 4.768748 BFGS: 225 17:33:47 -1011.243570 4.751481 BFGS: 226 17:33:47 -1011.819044 4.733984 BFGS: 227 17:33:48 -1012.394654 4.716626 BFGS: 228 17:33:49 -1012.970396 4.699227 BFGS: 229 17:33:49 -1013.546265 4.681855 BFGS: 230 17:33:50 -1014.122257 4.664483 BFGS: 231 17:33:51 -1014.698427 4.647122 BFGS: 232 17:33:52 -1015.275059 4.629686 BFGS: 233 17:33:53 -1015.852230 4.611763 BFGS: 234 17:33:53 -1016.429512 4.594448 BFGS: 235 17:33:55 -1017.006878 4.576987 BFGS: 236 17:33:56 -1017.584478 4.559656 BFGS: 237 17:33:57 -1018.162335 4.541996 BFGS: 238 17:33:57 -1018.740240 4.524508 BFGS: 239 17:33:58 -1019.318194 4.507213 BFGS: 240 17:33:59 -1019.896175 4.489836 BFGS: 241 17:33:59 -1020.474188 4.472313 BFGS: 242 17:34:00 -1021.052271 4.454903 BFGS: 243 17:34:02 -1021.630417 4.437473 BFGS: 244 17:34:02 -1022.208623 4.420065 BFGS: 245 17:34:03 -1022.787031 4.402524 BFGS: 246 17:34:04 -1023.365572 4.385126 BFGS: 247 17:34:04 -1023.944261 4.367603 BFGS: 248 17:34:05 -1024.523128 4.350222 BFGS: 249 17:34:06 -1025.101854 4.332988 BFGS: 250 17:34:06 -1025.680428 4.315689 BFGS: 251 17:34:07 -1026.258580 4.298348 BFGS: 252 17:34:08 -1026.836212 4.281022 BFGS: 253 17:34:08 -1027.413206 4.263818 BFGS: 254 17:34:09 -1027.989461 4.246677 BFGS: 255 17:34:10 -1028.564873 4.229747 BFGS: 256 17:34:10 -1029.139369 4.212990 BFGS: 257 17:34:10 -1029.712739 4.196193 BFGS: 258 17:34:11 -1030.284876 4.179244 BFGS: 259 17:34:12 -1030.855641 4.163014 BFGS: 260 17:34:12 -1031.424529 4.147084 BFGS: 261 17:34:13 -1031.991645 4.131044 BFGS: 262 17:34:14 -1032.556674 4.115444 BFGS: 263 17:34:14 -1033.119356 4.099618 BFGS: 264 17:34:14 -1033.679338 4.084110 BFGS: 265 17:34:14 -1034.236073 4.068914 BFGS: 266 17:34:14 -1034.789310 4.054012 BFGS: 267 17:34:14 -1035.338558 4.039337 BFGS: 268 17:34:15 -1035.883273 4.024999 BFGS: 269 17:34:15 -1036.422868 4.010986 BFGS: 270 17:34:15 -1036.956613 3.997361 BFGS: 271 17:34:15 -1037.483636 3.984139 BFGS: 272 17:34:16 -1038.002987 3.971357 BFGS: 273 17:34:16 -1038.513518 3.959081 BFGS: 274 17:34:17 -1039.014010 3.947300 BFGS: 275 17:34:17 -1039.503208 3.936291 BFGS: 276 17:34:17 -1039.979598 3.925621 BFGS: 277 17:34:17 -1040.441891 3.915781 BFGS: 278 17:34:18 -1040.889146 3.906234 BFGS: 279 17:34:18 -1041.320958 3.897481 BFGS: 280 17:34:18 -1041.738548 3.888743 BFGS: 281 17:34:18 -1042.144448 3.880270 BFGS: 282 17:34:18 -1042.542330 3.871708 BFGS: 283 17:34:18 -1042.935046 3.863138 BFGS: 284 17:34:19 -1043.325085 3.854410 BFGS: 285 17:34:19 -1043.714207 3.845451 BFGS: 286 17:34:19 -1044.103303 3.836337 BFGS: 287 17:34:19 -1044.492984 3.827163 BFGS: 288 17:34:19 -1044.883896 3.817934 BFGS: 289 17:34:19 -1045.276405 3.808628 BFGS: 290 17:34:20 -1045.670834 3.799323 BFGS: 291 17:34:20 -1046.067453 3.790157 BFGS: 292 17:34:20 -1046.465256 3.780475 BFGS: 293 17:34:20 -1046.865941 3.771466 BFGS: 294 17:34:20 -1047.269447 3.762466 BFGS: 295 17:34:21 -1047.675763 3.753642 BFGS: 296 17:34:21 -1048.083968 3.744929 BFGS: 297 17:34:21 -1048.494807 3.736218 BFGS: 298 17:34:22 -1048.908027 3.727654 BFGS: 299 17:34:22 -1049.323452 3.719182 BFGS: 300 17:34:23 -1049.741050 3.710825 BFGS: 301 17:34:23 -1050.160661 3.702581 BFGS: 302 17:34:23 -1050.582041 3.694600 BFGS: 303 17:34:23 -1051.005020 3.686532 BFGS: 304 17:34:24 -1051.429580 3.678590 BFGS: 305 17:34:24 -1051.855585 3.670721 BFGS: 306 17:34:24 -1052.282924 3.662946 BFGS: 307 17:34:24 -1052.711482 3.655424 BFGS: 308 17:34:25 -1053.141173 3.647744 BFGS: 309 17:34:25 -1053.571777 3.640282 BFGS: 310 17:34:25 -1054.003266 3.632760 BFGS: 311 17:34:25 -1054.435708 3.625349 BFGS: 312 17:34:25 -1054.868826 3.618157 BFGS: 313 17:34:25 -1055.302575 3.610837 BFGS: 314 17:34:25 -1055.737032 3.603617 BFGS: 315 17:34:25 -1056.172098 3.596400 BFGS: 316 17:34:26 -1056.605577 3.589205 BFGS: 317 17:34:26 -1057.039807 3.582124 BFGS: 318 17:34:26 -1057.474684 3.575052 BFGS: 319 17:34:26 -1057.910291 3.568079 BFGS: 320 17:34:26 -1058.345122 3.561402 BFGS: 321 17:34:26 -1058.780565 3.554457 BFGS: 322 17:34:26 -1059.216732 3.547478 BFGS: 323 17:34:26 -1059.653623 3.540614 BFGS: 324 17:34:27 -1060.091018 3.533586 BFGS: 325 17:34:27 -1060.529087 3.526589 BFGS: 326 17:34:27 -1060.967827 3.519568 BFGS: 327 17:34:27 -1061.407235 3.512538 BFGS: 328 17:34:27 -1061.847310 3.505488 BFGS: 329 17:34:27 -1062.288074 3.498422 BFGS: 330 17:34:27 -1062.729361 3.491354 BFGS: 331 17:34:27 -1063.171381 3.484255 BFGS: 332 17:34:28 -1063.614044 3.477214 BFGS: 333 17:34:28 -1064.057159 3.470218 BFGS: 334 17:34:28 -1064.500411 3.463374 BFGS: 335 17:34:28 -1064.944263 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652 17:35:51 -1218.658880 1.466103 BFGS: 653 17:35:51 -1218.876059 1.454990 BFGS: 654 17:35:51 -1219.077609 1.438953 BFGS: 655 17:35:51 -1219.264133 1.418955 BFGS: 656 17:35:52 -1219.436374 1.396005 BFGS: 657 17:35:52 -1219.595104 1.370127 BFGS: 658 17:35:53 -1219.741165 1.342069 BFGS: 659 17:35:53 -1219.875493 1.312192 BFGS: 660 17:35:54 -1219.999140 1.280586 BFGS: 661 17:35:54 -1220.113272 1.266647 BFGS: 662 17:35:54 -1220.219257 1.303954 BFGS: 663 17:35:55 -1220.318712 1.337160 BFGS: 664 17:35:55 -1220.413023 1.365730 BFGS: 665 17:35:55 -1220.504218 1.388233 BFGS: 666 17:35:55 -1220.588092 1.402034 BFGS: 667 17:35:55 -1220.663677 1.406347 BFGS: 668 17:35:56 -1220.734766 1.401591 BFGS: 669 17:35:56 -1220.803197 1.388535 BFGS: 670 17:35:56 -1220.870362 1.367207 BFGS: 671 17:35:56 -1220.936783 1.338041 BFGS: 672 17:35:57 -1221.001878 1.301906 BFGS: 673 17:35:57 -1221.065879 1.259229 BFGS: 674 17:35:57 -1221.127959 1.211266 BFGS: 675 17:35:57 -1221.187215 1.159925 BFGS: 676 17:35:57 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1.152763 BFGS: 701 17:36:05 -1222.540436 1.204998 BFGS: 702 17:36:06 -1222.789865 1.160154 BFGS: 703 17:36:06 -1223.102526 0.933406 BFGS: 704 17:36:06 -1223.343715 0.659794 BFGS: 705 17:36:07 -1223.563637 0.422769 BFGS: 706 17:36:07 -1223.682064 0.300938 BFGS: 707 17:36:07 -1223.734128 0.256897 BFGS: 708 17:36:08 -1223.773395 0.240365 BFGS: 709 17:36:08 -1223.799645 0.221504 BFGS: 710 17:36:08 -1223.818100 0.174907 BFGS: 711 17:36:08 -1223.830159 0.154550 BFGS: 712 17:36:08 -1223.835987 0.146913 BFGS: 713 17:36:09 -1223.839123 0.129690 BFGS: 714 17:36:09 -1223.841113 0.115293 BFGS: 715 17:36:09 -1223.842626 0.101424 BFGS: 716 17:36:09 -1223.844080 0.091410 BFGS: 717 17:36:09 -1223.845643 0.095428 BFGS: 718 17:36:09 -1223.847399 0.096840 BFGS: 719 17:36:09 -1223.849483 0.091691 BFGS: 720 17:36:10 -1223.852280 0.083050 BFGS: 721 17:36:10 -1223.856375 0.084559 BFGS: 722 17:36:10 -1223.861551 0.095644 BFGS: 723 17:36:10 -1223.866423 0.093199 BFGS: 724 17:36:10 -1223.868724 0.080080 BFGS: 725 17:36:11 -1223.869639 0.074714 BFGS: 726 17:36:11 -1223.870163 0.080915 BFGS: 727 17:36:11 -1223.870718 0.085397 BFGS: 728 17:36:11 -1223.871323 0.087497 BFGS: 729 17:36:11 -1223.872038 0.087138 BFGS: 730 17:36:11 -1223.872631 0.085275 BFGS: 731 17:36:11 -1223.873171 0.084748 BFGS: 732 17:36:12 -1223.873752 0.084850 BFGS: 733 17:36:12 -1223.874476 0.087056 BFGS: 734 17:36:12 -1223.875544 0.092613 BFGS: 735 17:36:12 -1223.876570 0.098303 BFGS: 736 17:36:12 -1223.877694 0.103111 BFGS: 737 17:36:12 -1223.878776 0.105011 BFGS: 738 17:36:13 -1223.879897 0.104819 BFGS: 739 17:36:13 -1223.880961 0.104464 BFGS: 740 17:36:13 -1223.882008 0.106659 BFGS: 741 17:36:13 -1223.883038 0.113897 BFGS: 742 17:36:13 -1223.883968 0.125079 BFGS: 743 17:36:13 -1223.884583 0.131995 BFGS: 744 17:36:13 -1223.885180 0.138451 BFGS: 745 17:36:14 -1223.885487 0.138707 BFGS: 746 17:36:14 -1223.885827 0.134488 BFGS: 747 17:36:14 -1223.885999 0.131318 BFGS: 748 17:36:14 -1223.886139 0.126082 BFGS: 749 17:36:14 -1223.886218 0.122600 BFGS: 750 17:36:14 -1223.886265 0.120548 BFGS: 751 17:36:15 -1223.886287 0.119952 BFGS: 752 17:36:15 -1223.886300 0.119975 BFGS: 753 17:36:15 -1223.886306 0.120251 BFGS: 754 17:36:15 -1223.886311 0.120679 BFGS: 755 17:36:15 -1223.886314 0.120870 BFGS: 756 17:36:15 -1223.886316 0.120942 BFGS: 757 17:36:15 -1223.886317 0.120856 BFGS: 758 17:36:16 -1223.886317 0.120696 BFGS: 759 17:36:16 -1223.886318 0.120608 BFGS: 760 17:36:16 -1223.886318 0.120466 BFGS: 761 17:36:16 -1223.886318 0.120441 BFGS: 762 17:36:16 -1223.886318 0.120373 BFGS: 763 17:36:16 -1223.886318 0.120323 BFGS: 764 17:36:16 -1223.886319 0.120236 BFGS: 765 17:36:16 -1223.886320 0.120114 BFGS: 766 17:36:16 -1223.886325 0.119915 BFGS: 767 17:36:17 -1223.886336 0.119596 BFGS: 768 17:36:17 -1223.886364 0.119071 BFGS: 769 17:36:17 -1223.886437 0.118196 BFGS: 770 17:36:17 -1223.886628 0.116710 BFGS: 771 17:36:18 -1223.887123 0.114117 BFGS: 772 17:36:18 -1223.888400 0.109468 BFGS: 773 17:36:18 -1223.891645 0.100870 BFGS: 774 17:36:18 -1223.899649 0.113337 BFGS: 775 17:36:18 -1223.911082 0.129103 BFGS: 776 17:36:18 -1223.924192 0.139463 BFGS: 777 17:36:19 -1223.938463 0.149924 BFGS: 778 17:36:19 -1223.951342 0.162551 BFGS: 779 17:36:19 -1223.963642 0.187668 BFGS: 780 17:36:19 -1223.977299 0.203836 BFGS: 781 17:36:19 -1223.990093 0.221905 BFGS: 782 17:36:19 -1224.003862 0.232869 BFGS: 783 17:36:20 -1224.016759 0.247743 BFGS: 784 17:36:20 -1224.029993 0.256664 BFGS: 785 17:36:20 -1224.042202 0.270176 BFGS: 786 17:36:21 -1224.053363 0.282416 BFGS: 787 17:36:21 -1224.064829 0.289213 BFGS: 788 17:36:21 -1224.074927 0.300977 BFGS: 789 17:36:22 -1224.085797 0.306018 BFGS: 790 17:36:22 -1224.095366 0.317042 BFGS: 791 17:36:23 -1224.105567 0.321400 BFGS: 792 17:36:23 -1224.114660 0.330123 BFGS: 793 17:36:23 -1224.124335 0.334490 BFGS: 794 17:36:24 -1224.133304 0.341398 BFGS: 795 17:36:24 -1224.142773 0.344776 BFGS: 796 17:36:24 -1224.152077 0.348412 BFGS: 797 17:36:24 -1224.161740 0.350271 BFGS: 798 17:36:24 -1224.172347 0.349262 BFGS: 799 17:36:25 -1224.180977 0.345251 BFGS: 800 17:36:25 -1224.187954 0.343319 BFGS: 801 17:36:25 -1224.191654 0.337697 BFGS: 802 17:36:25 -1224.193896 0.338087 BFGS: 803 17:36:25 -1224.195467 0.347048 BFGS: 804 17:36:26 -1224.197668 0.356056 BFGS: 805 17:36:26 -1224.200383 0.357372 BFGS: 806 17:36:26 -1224.203980 0.351868 BFGS: 807 17:36:26 -1224.210769 0.339338 BFGS: 808 17:36:26 -1224.221514 0.324963 BFGS: 809 17:36:27 -1224.233335 0.319607 BFGS: 810 17:36:27 -1224.246180 0.316444 BFGS: 811 17:36:27 -1224.259742 0.313277 BFGS: 812 17:36:27 -1224.273851 0.309683 BFGS: 813 17:36:27 -1224.288361 0.305823 BFGS: 814 17:36:28 -1224.303156 0.301716 BFGS: 815 17:36:28 -1224.318146 0.297234 BFGS: 816 17:36:28 -1224.333263 0.292500 BFGS: 817 17:36:28 -1224.348442 0.287511 BFGS: 818 17:36:29 -1224.363632 0.282298 BFGS: 819 17:36:29 -1224.378786 0.276969 BFGS: 820 17:36:29 -1224.393868 0.271495 BFGS: 821 17:36:30 -1224.408817 0.265645 BFGS: 822 17:36:30 -1224.423616 0.259787 BFGS: 823 17:36:31 -1224.438235 0.253704 BFGS: 824 17:36:31 -1224.452662 0.248011 BFGS: 825 17:36:32 -1224.466822 0.241331 BFGS: 826 17:36:32 -1224.480752 0.235234 BFGS: 827 17:36:32 -1224.494451 0.228513 BFGS: 828 17:36:33 -1224.507820 0.222248 BFGS: 829 17:36:33 -1224.520879 0.215912 BFGS: 830 17:36:33 -1224.533620 0.209260 BFGS: 831 17:36:34 -1224.546035 0.202613 BFGS: 832 17:36:34 -1224.558111 0.195773 BFGS: 833 17:36:34 -1224.569848 0.188978 BFGS: 834 17:36:35 -1224.581093 0.181351 BFGS: 835 17:36:35 -1224.592079 0.175954 BFGS: 836 17:36:36 -1224.602673 0.167738 BFGS: 837 17:36:36 -1224.612923 0.161823 BFGS: 838 17:36:37 -1224.622771 0.153882 BFGS: 839 17:36:37 -1224.632263 0.147579 BFGS: 840 17:36:37 -1224.641342 0.140208 BFGS: 841 17:36:38 -1224.650023 0.133283 BFGS: 842 17:36:38 -1224.658291 0.125858 BFGS: 843 17:36:39 -1224.666148 0.118846 BFGS: 844 17:36:39 -1224.673582 0.111379 BFGS: 845 17:36:39 -1224.680594 0.104331 BFGS: 846 17:36:39 -1224.687174 0.096799 BFGS: 847 17:36:39 -1224.693320 0.089762 BFGS: 848 17:36:39 -1224.699026 0.082210 BFGS: 849 17:36:40 -1224.704292 0.075228 BFGS: 850 17:36:40 -1224.709113 0.067616 BFGS: 851 17:36:40 -1224.713484 0.060622 BFGS: 852 17:36:40 -1224.717391 0.052815 BFGS: 853 17:36:40 -1224.720835 0.046228 BFGS: 854 17:36:41 -1224.723807 0.037872 BFGS: 855 17:36:41 -1224.726303 0.031921 BFGS: 856 17:36:41 -1224.728316 0.022959 BFGS: 857 17:36:42 -1224.729832 0.017805 BFGS: 858 17:36:42 -1224.730847 0.009514 BFGS: 859 17:36:43 -1224.731340 0.004414 BFGS: 860 17:36:43 -1224.731397 0.004122 BFGS: 861 17:36:43 -1224.731408 0.002734 BFGS: 862 17:36:44 -1224.731418 0.002123 BFGS: 863 17:36:44 -1224.731424 0.000772 BFGS: 864 17:36:45 -1224.731425 0.000254 BFGS: 865 17:36:45 -1224.731425 0.000071 BFGS: 866 17:36:45 -1224.731425 0.000049 BFGS: 867 17:36:46 -1224.731425 0.000012 BFGS: 868 17:36:46 -1224.731425 0.000003 BFGS: 869 17:36:47 -1224.731425 0.000002 BFGS: 870 17:36:47 -1224.731425 0.000000 BFGS: 871 17:36:48 -1224.731425 0.000000 BFGS: 872 17:36:48 -1224.731425 0.000000 BFGS: 873 17:36:48 -1224.731425 0.000000 BFGS: 874 17:36:49 -1224.731425 0.000000 Minimization converged after 874 steps. Maximum force component: 9.92414914803553e-09 eV/Angstrom Maximum stress component: 7.827787121921348e-11 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 8.22622318e-01 4.70507585e-01] [1.77377682e-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 1.77377682e-01 5.29492415e-01] [8.22622318e-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 9.67818662e-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 5.46383087e-01 3.81256214e-01] [4.53616913e-01 8.19131584e-01 3.81256214e-01] [1.80868416e-01 6.34485328e-01 3.81256214e-01] [9.67818662e-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 4.53616913e-01 6.18743786e-01] [5.46383087e-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] [1.00000000e+00 1.50217973e-31 1.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.00000000e+00 1.00000000e+00 8.36339702e-01] [6.66666667e-01 3.33333333e-01 1.69673035e-01] [3.33333333e-01 6.66666667e-01 5.03006369e-01] [1.00000000e+00 0.00000000e+00 1.63660298e-01] [6.66666667e-01 3.33333333e-01 4.96993631e-01] [3.33333333e-01 6.66666667e-01 8.30326965e-01] [1.00000000e+00 0.00000000e+00 6.06671117e-01] [6.66666667e-01 3.33333333e-01 9.40004451e-01] [3.33333333e-01 6.66666667e-01 2.73337784e-01] [1.00000000e+00 0.00000000e+00 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([[10.318061083211001, 0.21342057352130644, 8.096027337789054e-16], [-5.343858179965188, 8.828992729099433, 1.596575328441498e-15], [2.1887426374289616e-15, 4.617744447246645e-15, 19.014800534913594]]) forces = [[ 2.45469074e-10 -1.35722035e-09 -9.33807048e-10] [ 1.05265277e-09 8.91192630e-10 -9.33807048e-10] [-1.29812184e-09 4.66027722e-10 -9.33807048e-10] [ 2.45469074e-10 -1.35722035e-09 -9.33807048e-10] [ 1.05265277e-09 8.91192630e-10 -9.33807048e-10] [-1.29812184e-09 4.66027722e-10 -9.33807048e-10] [ 2.45469074e-10 -1.35722035e-09 -9.33807048e-10] [ 1.05265277e-09 8.91192630e-10 -9.33807048e-10] [-1.29812184e-09 4.66027722e-10 -9.33807048e-10] [-2.45469074e-10 1.35722035e-09 9.33807048e-10] [-1.05265277e-09 -8.91192630e-10 9.33807048e-10] [ 1.29812184e-09 -4.66027722e-10 9.33807048e-10] [-2.45469074e-10 1.35722035e-09 9.33807048e-10] [-1.05265277e-09 -8.91192630e-10 9.33807048e-10] [ 1.29812184e-09 -4.66027722e-10 9.33807048e-10] [-2.45469074e-10 1.35722035e-09 9.33807048e-10] [-1.05265277e-09 -8.91192630e-10 9.33807048e-10] [ 1.29812184e-09 -4.66027722e-10 9.33807048e-10] [ 8.48690815e-10 -3.99357270e-09 8.19634934e-10] [ 3.03419001e-09 2.73177416e-09 8.19634934e-10] [-3.88288082e-09 1.26179855e-09 8.19634934e-10] [ 8.48690815e-10 -3.99357270e-09 8.19634934e-10] [ 3.03419001e-09 2.73177416e-09 8.19634934e-10] [-3.88288082e-09 1.26179855e-09 8.19634934e-10] [ 8.48690815e-10 -3.99357270e-09 8.19634934e-10] [ 3.03419001e-09 2.73177416e-09 8.19634934e-10] [-3.88288082e-09 1.26179855e-09 8.19634934e-10] [-8.48690815e-10 3.99357270e-09 -8.19634934e-10] [-3.03419001e-09 -2.73177416e-09 -8.19634934e-10] [ 3.88288082e-09 -1.26179855e-09 -8.19634934e-10] [-8.48690815e-10 3.99357270e-09 -8.19634934e-10] [-3.03419001e-09 -2.73177416e-09 -8.19634934e-10] [ 3.88288082e-09 -1.26179855e-09 -8.19634934e-10] [-8.48690815e-10 3.99357270e-09 -8.19634934e-10] [-3.03419001e-09 -2.73177416e-09 -8.19634934e-10] [ 3.88288082e-09 -1.26179855e-09 -8.19634934e-10] [-3.01394261e-09 5.38441597e-09 -3.50756096e-10] [-3.15606971e-09 -5.30235885e-09 -3.50756096e-10] [ 6.17001232e-09 -8.20571187e-11 -3.50756096e-10] [-3.01394261e-09 5.38441597e-09 -3.50756096e-10] [-3.15606971e-09 -5.30235885e-09 -3.50756096e-10] [ 6.17001232e-09 -8.20571187e-11 -3.50756096e-10] [-3.01394261e-09 5.38441597e-09 -3.50756096e-10] [-3.15606971e-09 -5.30235885e-09 -3.50756096e-10] [ 6.17001232e-09 -8.20571187e-11 -3.50756096e-10] [ 3.01394261e-09 -5.38441597e-09 3.50756096e-10] [ 3.15606971e-09 5.30235885e-09 3.50756096e-10] [-6.17001232e-09 8.20571187e-11 3.50756096e-10] [ 3.01394261e-09 -5.38441597e-09 3.50756096e-10] [ 3.15606971e-09 5.30235885e-09 3.50756096e-10] [-6.17001232e-09 8.20571187e-11 3.50756096e-10] [ 3.01394261e-09 -5.38441597e-09 3.50756096e-10] [ 3.15606971e-09 5.30235885e-09 3.50756096e-10] [-6.17001232e-09 8.20571187e-11 3.50756096e-10] [ 3.01563926e-09 1.63896218e-09 -4.01851566e-09] [-2.92720252e-09 1.79213912e-09 -4.01851566e-09] [-8.84367430e-11 -3.43110130e-09 -4.01851566e-09] [ 3.01563926e-09 1.63896218e-09 -4.01851566e-09] [-2.92720252e-09 1.79213912e-09 -4.01851566e-09] [-8.84367430e-11 -3.43110130e-09 -4.01851566e-09] [ 3.01563926e-09 1.63896218e-09 -4.01851566e-09] [-2.92720252e-09 1.79213912e-09 -4.01851566e-09] [-8.84367430e-11 -3.43110130e-09 -4.01851566e-09] [-3.01563926e-09 -1.63896218e-09 4.01851566e-09] [ 2.92720252e-09 -1.79213912e-09 4.01851566e-09] [ 8.84367430e-11 3.43110130e-09 4.01851566e-09] [-3.01563926e-09 -1.63896218e-09 4.01851566e-09] [ 2.92720252e-09 -1.79213912e-09 4.01851566e-09] [ 8.84367430e-11 3.43110130e-09 4.01851566e-09] [-3.01563926e-09 -1.63896218e-09 4.01851566e-09] [ 2.92720252e-09 -1.79213912e-09 4.01851566e-09] [ 8.84367430e-11 3.43110130e-09 4.01851566e-09] [ 3.34492206e-10 4.16741045e-10 1.81225470e-09] [-5.28154435e-10 8.13082250e-11 1.81225470e-09] [ 1.93662229e-10 -4.98049270e-10 1.81225470e-09] [ 3.34492206e-10 4.16741045e-10 1.81225470e-09] [-5.28154435e-10 8.13082250e-11 1.81225470e-09] [ 1.93662229e-10 -4.98049270e-10 1.81225470e-09] [ 3.34492206e-10 4.16741045e-10 1.81225470e-09] [-5.28154435e-10 8.13082250e-11 1.81225470e-09] [ 1.93662229e-10 -4.98049270e-10 1.81225470e-09] [-3.34492206e-10 -4.16741045e-10 -1.81225470e-09] [ 5.28154435e-10 -8.13082250e-11 -1.81225470e-09] [-1.93662229e-10 4.98049270e-10 -1.81225470e-09] [-3.34492206e-10 -4.16741045e-10 -1.81225470e-09] [ 5.28154435e-10 -8.13082250e-11 -1.81225470e-09] [-1.93662229e-10 4.98049270e-10 -1.81225470e-09] [-3.34492206e-10 -4.16741045e-10 -1.81225470e-09] [ 5.28154435e-10 -8.13082250e-11 -1.81225470e-09] [-1.93662229e-10 4.98049270e-10 -1.81225470e-09] [-1.37278620e-30 7.55165339e-31 -4.16667577e-31] [ 4.79614861e-47 1.01187724e-46 4.16667577e-31] [-4.79614861e-47 -1.01187724e-46 -4.16667577e-31] [-1.39006542e-25 -2.93199370e-25 -1.20740224e-09] [-1.39018202e-25 -2.93204313e-25 -1.20740224e-09] [-1.39017265e-25 -2.93205860e-25 -1.20740224e-09] [ 1.39010290e-25 2.93193179e-25 1.20740224e-09] [ 1.39010290e-25 2.93193179e-25 1.20740224e-09] [ 1.39032254e-25 2.93181096e-25 1.20740224e-09] [ 1.14232821e-24 2.41005433e-24 9.92414915e-09] [ 1.14227543e-24 2.41006891e-24 9.92414915e-09] [ 1.14227731e-24 2.41006581e-24 9.92414915e-09] [-1.14230573e-24 -2.41009148e-24 -9.92414915e-09] [-1.14229823e-24 -2.41010386e-24 -9.92414915e-09] [-1.14229927e-24 -2.41005373e-24 -9.92414915e-09] [ 2.52403347e-09 8.53942822e-10 -2.34311222e-09] [-2.00155291e-09 1.75890569e-09 -2.34311222e-09] [-5.22480557e-10 -2.61284852e-09 -2.34311222e-09] [ 2.52403347e-09 8.53942822e-10 -2.34311222e-09] [-2.00155291e-09 1.75890569e-09 -2.34311222e-09] [-5.22480557e-10 -2.61284852e-09 -2.34311222e-09] [ 2.52403347e-09 8.53942822e-10 -2.34311222e-09] [-2.00155291e-09 1.75890569e-09 -2.34311222e-09] [-5.22480557e-10 -2.61284852e-09 -2.34311222e-09] [-2.52403347e-09 -8.53942822e-10 2.34311222e-09] [ 2.00155291e-09 -1.75890569e-09 2.34311222e-09] [ 5.22480557e-10 2.61284852e-09 2.34311222e-09] [-2.52403347e-09 -8.53942822e-10 2.34311222e-09] [ 2.00155291e-09 -1.75890569e-09 2.34311222e-09] [ 5.22480557e-10 2.61284852e-09 2.34311222e-09] [-2.52403347e-09 -8.53942822e-10 2.34311222e-09] [ 2.00155291e-09 -1.75890569e-09 2.34311222e-09] [ 5.22480557e-10 2.61284852e-09 2.34311222e-09] [-2.01333426e-09 3.01444289e-09 1.66547735e-09] [-1.60391700e-09 -3.25082006e-09 1.66547735e-09] [ 3.61725125e-09 2.36377166e-10 1.66547735e-09] [-2.01333426e-09 3.01444289e-09 1.66547735e-09] [-1.60391700e-09 -3.25082006e-09 1.66547735e-09] [ 3.61725125e-09 2.36377166e-10 1.66547735e-09] [-2.01333426e-09 3.01444289e-09 1.66547735e-09] [-1.60391700e-09 -3.25082006e-09 1.66547735e-09] [ 3.61725125e-09 2.36377166e-10 1.66547735e-09] [ 2.01333426e-09 -3.01444289e-09 -1.66547735e-09] [ 1.60391700e-09 3.25082006e-09 -1.66547735e-09] [-3.61725125e-09 -2.36377166e-10 -1.66547735e-09] [ 2.01333426e-09 -3.01444289e-09 -1.66547735e-09] [ 1.60391700e-09 3.25082006e-09 -1.66547735e-09] [-3.61725125e-09 -2.36377166e-10 -1.66547735e-09] [ 2.01333426e-09 -3.01444289e-09 -1.66547735e-09] [ 1.60391700e-09 3.25082006e-09 -1.66547735e-09] [-3.61725125e-09 -2.36377166e-10 -1.66547735e-09] [ 3.14227534e-09 -1.02266164e-09 3.11784410e-11] [-6.85486709e-10 3.23262109e-09 3.11784410e-11] [-2.45678863e-09 -2.20995945e-09 3.11784410e-11] [ 3.14227534e-09 -1.02266164e-09 3.11784410e-11] [-6.85486709e-10 3.23262109e-09 3.11784410e-11] [-2.45678863e-09 -2.20995945e-09 3.11784410e-11] [ 3.14227534e-09 -1.02266164e-09 3.11784410e-11] [-6.85486709e-10 3.23262109e-09 3.11784410e-11] [-2.45678863e-09 -2.20995945e-09 3.11784410e-11] [-3.14227534e-09 1.02266164e-09 -3.11784410e-11] [ 6.85486709e-10 -3.23262109e-09 -3.11784410e-11] [ 2.45678863e-09 2.20995945e-09 -3.11784410e-11] [-3.14227534e-09 1.02266164e-09 -3.11784410e-11] [ 6.85486709e-10 -3.23262109e-09 -3.11784410e-11] [ 2.45678863e-09 2.20995945e-09 -3.11784410e-11] [-3.14227534e-09 1.02266164e-09 -3.11784410e-11] [ 6.85486709e-10 -3.23262109e-09 -3.11784410e-11] [ 2.45678863e-09 2.20995945e-09 -3.11784410e-11]] stress = [-6.99547668e-11 -6.99547668e-11 7.82778712e-11 -1.98407850e-25 -6.35990537e-26 9.67143474e-26] energy per atom = -7.702713362673571 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0