element(s): ['C', 'H'] AFLOW prototype label: A19B34_mP106_4_19a_34a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36', 'x37', 'y37', 'z37', 'x38', 'y38', 'z38', 'x39', 'y39', 'z39', 'x40', 'y40', 'z40', 'x41', 'y41', 'z41', 'x42', 'y42', 'z42', 'x43', 'y43', 'z43', 'x44', 'y44', 'z44', 'x45', 'y45', 'z45', 'x46', 'y46', 'z46', 'x47', 'y47', 'z47', 'x48', 'y48', 'z48', 'x49', 'y49', 'z49', 'x50', 'y50', 'z50', 'x51', 'y51', 'z51', 'x52', 'y52', 'z52', 'x53', 'y53', 'z53'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.217', '0.6854774', '0.97864848', '75.4433', '0.2244214', '0.64521308', '0.25440033', '0.21423337', '0.55250781', '0.38027453', '0.12936453', '0.26553692', '0.33145985', '0.31791997', '0.34323149', '0.045568094', '0.098513754', '0.98410242', '0.95372547', '0.23897879', '0.75978159', '0.82592617', '0.21208361', '0.95556287', '0.84380449', '0.31275446', '0.017021167', '0.61081548', '0.197979', '0.040373234', '0.72042929', '0.16563403', '0.23463561', '0.73143352', '0.23886711', '0.35457486', '0.36755872', '0.14433061', '0.30653143', '0.60831987', '0.35118893', '0.61668432', '0.16415908', '0.38189479', '0.42263023', '0.14078556', '0.36466922', '0.32647477', '0.26841503', '0.40112684', '0.1343099', '0.25410595', '0.41262174', '0.058745419', '0.37949804', '0.29562007', '0.087335781', '0.4854038', '0.25593345', '0.27991591', '0.49532271', '0.91753492', '0.75823831', '0.19244295', '0.87936655', '0.47177587', '0.30501679', '0.33929665', '0.87907139', '0.59837969', '0.39109138', '0.085325878', '0.6342642', '0.70855913', '0.51770485', '0.13078007', '0.080334137', '0.12217041', '0.97613271', '0.11082781', '0.92009508', '0.03938457', '0.015420781', '0.92828955', '0.93253488', '0.22235286', '0.69285311', '0.9171036', '0.17854668', '0.69861309', '0.77309944', '0.21797931', '0.36491881', '0.070269702', '0.33337545', '0.20229992', '0.035295056', '0.35497325', '0.40196662', '0.95230983', '0.11126156', '0.32193406', '0.2462028', '0.044629409', '0.28197178', '0.40687959', '0.14330027', '0.1254491', '0.31452311', '0.3346553', '0.73350742', '0.77468745', '0.48911272', '0.12048165', '0.18218427', '0.28157929', '0.61130352', '0.42639409', '0.87753336', '0.076725698', '0.55689693', '0.79257571', '0.28534907', '0.72886826', '0.15135241', '0.59954823', '0.21112139', '0.57847972', '0.17696339', '0.79471124', '0.64272149', '0.18359645', '0.92596437', '0.51822274', '0.9134298', '0.90361871', '0.43276528', '0.3896154', '0.31195161', '0.24114136', '0.30695745', '0.75682942', '0.66680819', '0.55872759', '0.78102789', '0.50938174', '0.62231562', '0.59342576', '0.56535359', '0.4188905', '0.62963967', '0.77943127', '0.51050957', '0.53732483', '0.33324277', '0.354779', '0.51576697', '0.93690072', '0.74014965', '0.40945744', '0.12044833', '0.44530336', '0.62021269'] model name: Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] representative atom coordinates = [[0.74559967 0.64521308 0.2244214 ] [0.61972547 0.55250781 0.21423337] [0.66854015 0.26553692 0.12936453] [0.95443191 0.34323149 0.31791997] [0.04627453 0.98410242 0.09851375] [0.17407383 0.75978159 0.23897879] [0.15619551 0.95556287 0.21208361] [0.38918452 0.01702117 0.31275446] [0.27957071 0.04037323 0.197979 ] [0.26856648 0.23463561 0.16563403] [0.63244128 0.35457486 0.23886711] [0.39168013 0.30653143 0.14433061] [0.83584092 0.61668432 0.35118893] [0.85921444 0.42263023 0.38189479] [0.73158497 0.32647477 0.36466922] [0.74589405 0.1343099 0.40112684] [0.62050196 0.05874542 0.41262174] [0.5145962 0.08733578 0.29562007] [0.50467729 0.27991591 0.25593345] [0.80755705 0.75823831 0.91753492] [0.69498321 0.47177587 0.87936655] [0.40162031 0.87907139 0.33929665] [0.3657358 0.08532588 0.39109138] [0.86921993 0.51770485 0.70855913] [0.02386729 0.12217041 0.08033414] [0.96061543 0.92009508 0.11082781] [0.06746512 0.92828955 0.01542078] [0.0828964 0.69285311 0.22235286] [0.22690056 0.69861309 0.17854668] [0.9297303 0.36491881 0.21797931] [0.96470494 0.20229992 0.33337545] [0.04769017 0.40196662 0.35497325] [0.7537972 0.32193406 0.11126156] [0.59312041 0.28197178 0.04462941] [0.68547689 0.1254491 0.14330027] [0.22531255 0.73350742 0.3346553 ] [0.81781573 0.12048165 0.48911272] [0.57360591 0.61130352 0.28157929] [0.44310307 0.0767257 0.87753336] [0.27113174 0.28534907 0.79257571] [0.78887861 0.59954823 0.15135241] [0.20528876 0.17696339 0.57847972] [0.07403563 0.18359645 0.64272149] [0.09638129 0.9134298 0.51822274] [0.68804839 0.3896154 0.43276528] [0.24317058 0.30695745 0.24114136] [0.21897211 0.55872759 0.66680819] [0.40657424 0.62231562 0.50938174] [0.37036033 0.4188905 0.56535359] [0.46267517 0.51050957 0.77943127] [0.48423303 0.354779 0.33324277] [0.59054256 0.74014965 0.93690072] [0.37978731 0.44530336 0.12044833]] spacegroup = 4 cell = [[10.9775, 0, 0], [0, 7.689, 0], [-2.8192579179051, 0, 10.856927456345]] ========================================= Step Time Energy fmax BFGS: 0 16:59:55 -462.998332 2.270415 BFGS: 1 16:59:56 -463.382630 1.075082 BFGS: 2 16:59:58 -463.468369 0.200552 BFGS: 3 17:00:00 -463.480221 0.184623 BFGS: 4 17:00:00 -463.512366 0.175397 BFGS: 5 17:00:01 -463.527342 0.144642 BFGS: 6 17:00:02 -463.545196 0.143422 BFGS: 7 17:00:03 -463.560897 0.131380 BFGS: 8 17:00:04 -463.579705 0.163288 BFGS: 9 17:00:06 -463.596619 0.160726 BFGS: 10 17:00:08 -463.611751 0.144689 BFGS: 11 17:00:11 -463.624727 0.136010 BFGS: 12 17:00:14 -463.635683 0.119560 BFGS: 13 17:00:16 -463.643099 0.087503 BFGS: 14 17:00:18 -463.647548 0.075364 BFGS: 15 17:00:20 -463.651291 0.094936 BFGS: 16 17:00:21 -463.656014 0.104216 BFGS: 17 17:00:22 -463.661370 0.105219 BFGS: 18 17:00:23 -463.666137 0.101098 BFGS: 19 17:00:25 -463.669729 0.088048 BFGS: 20 17:00:30 -463.672688 0.059496 BFGS: 21 17:00:31 -463.675456 0.062894 BFGS: 22 17:00:33 -463.677908 0.062276 BFGS: 23 17:00:34 -463.680044 0.048249 BFGS: 24 17:00:36 -463.682181 0.044813 BFGS: 25 17:00:38 -463.684517 0.058650 BFGS: 26 17:00:41 -463.686869 0.062625 BFGS: 27 17:00:45 -463.688986 0.051192 BFGS: 28 17:00:48 -463.690932 0.049181 BFGS: 29 17:00:51 -463.692972 0.054096 BFGS: 30 17:00:52 -463.695211 0.063729 BFGS: 31 17:00:54 -463.697471 0.063405 BFGS: 32 17:00:55 -463.699520 0.046390 BFGS: 33 17:00:58 -463.701275 0.039469 BFGS: 34 17:01:01 -463.702753 0.040090 BFGS: 35 17:01:03 -463.704019 0.049598 BFGS: 36 17:01:06 -463.705224 0.039240 BFGS: 37 17:01:11 -463.706511 0.039864 BFGS: 38 17:01:13 -463.707900 0.041081 BFGS: 39 17:01:17 -463.709295 0.049402 BFGS: 40 17:01:21 -463.710621 0.048444 BFGS: 41 17:01:24 -463.711908 0.051718 BFGS: 42 17:01:26 -463.713221 0.048609 BFGS: 43 17:01:27 -463.714574 0.050972 BFGS: 44 17:01:29 -463.715921 0.043722 BFGS: 45 17:01:32 -463.717187 0.043268 BFGS: 46 17:01:34 -463.718325 0.036414 BFGS: 47 17:01:36 -463.719371 0.033780 BFGS: 48 17:01:39 -463.720437 0.038575 BFGS: 49 17:01:41 -463.721647 0.045408 BFGS: 50 17:01:44 -463.723043 0.053584 BFGS: 51 17:01:46 -463.724551 0.053210 BFGS: 52 17:01:49 -463.726092 0.050404 BFGS: 53 17:01:51 -463.727714 0.055561 BFGS: 54 17:01:54 -463.729494 0.070894 BFGS: 55 17:01:55 -463.731503 0.065579 BFGS: 56 17:01:56 -463.733791 0.053502 BFGS: 57 17:01:57 -463.736569 0.077147 BFGS: 58 17:01:57 -463.739622 0.089985 BFGS: 59 17:01:58 -463.742827 0.089837 BFGS: 60 17:01:59 -463.746137 0.081282 BFGS: 61 17:02:00 -463.749452 0.068535 BFGS: 62 17:02:02 -463.752652 0.064664 BFGS: 63 17:02:05 -463.755686 0.064429 BFGS: 64 17:02:07 -463.758557 0.067269 BFGS: 65 17:02:11 -463.761308 0.078354 BFGS: 66 17:02:14 -463.763995 0.086710 BFGS: 67 17:02:18 -463.766671 0.092239 BFGS: 68 17:02:21 -463.769371 0.095020 BFGS: 69 17:02:23 -463.772118 0.095232 BFGS: 70 17:02:26 -463.774917 0.093088 BFGS: 71 17:02:29 -463.777766 0.088829 BFGS: 72 17:02:30 -463.780652 0.082709 BFGS: 73 17:02:31 -463.783560 0.075004 BFGS: 74 17:02:32 -463.786473 0.073742 BFGS: 75 17:02:33 -463.789375 0.072680 BFGS: 76 17:02:36 -463.792253 0.070458 BFGS: 77 17:02:39 -463.795101 0.067247 BFGS: 78 17:02:41 -463.797917 0.063503 BFGS: 79 17:02:45 -463.800706 0.064396 BFGS: 80 17:02:50 -463.803478 0.069193 BFGS: 81 17:02:54 -463.806244 0.074442 BFGS: 82 17:02:58 -463.809020 0.078770 BFGS: 83 17:03:00 -463.811819 0.082112 BFGS: 84 17:03:02 -463.814653 0.084436 BFGS: 85 17:03:03 -463.817533 0.085731 BFGS: 86 17:03:05 -463.820463 0.086003 BFGS: 87 17:03:07 -463.823447 0.085272 BFGS: 88 17:03:09 -463.826485 0.083563 BFGS: 89 17:03:13 -463.829571 0.082468 BFGS: 90 17:03:16 -463.832700 0.082663 BFGS: 91 17:03:19 -463.835863 0.082269 BFGS: 92 17:03:22 -463.839049 0.081294 BFGS: 93 17:03:25 -463.842245 0.079756 BFGS: 94 17:03:25 -463.845439 0.077683 BFGS: 95 17:03:26 -463.848621 0.075118 BFGS: 96 17:03:27 -463.851783 0.072119 BFGS: 97 17:03:28 -463.854928 0.074339 BFGS: 98 17:03:29 -463.858085 0.079002 BFGS: 99 17:03:30 -463.861329 0.081626 BFGS: 100 17:03:31 -463.864870 0.080058 BFGS: 101 17:03:35 -463.868778 0.077450 BFGS: 102 17:03:38 -463.872849 0.078274 BFGS: 103 17:03:40 -463.877705 0.069178 BFGS: 104 17:03:42 -463.880938 0.052130 BFGS: 105 17:03:47 -463.883628 0.045057 BFGS: 106 17:03:52 -463.885707 0.045606 BFGS: 107 17:03:53 -463.887348 0.048735 BFGS: 108 17:03:55 -463.888875 0.049777 BFGS: 109 17:03:59 -463.890355 0.049659 BFGS: 110 17:04:01 -463.891830 0.048782 BFGS: 111 17:04:05 -463.893327 0.047369 BFGS: 112 17:04:08 -463.894892 0.046091 BFGS: 113 17:04:12 -463.896572 0.046389 BFGS: 114 17:04:15 -463.898444 0.047324 BFGS: 115 17:04:16 -463.900596 0.050660 BFGS: 116 17:04:17 -463.903183 0.051325 BFGS: 117 17:04:18 -463.906451 0.051413 BFGS: 118 17:04:20 -463.909611 0.070098 BFGS: 119 17:04:22 -463.912640 0.076504 BFGS: 120 17:04:25 -463.915860 0.068769 BFGS: 121 17:04:28 -463.918485 0.054626 BFGS: 122 17:04:33 -463.921502 0.057401 BFGS: 123 17:04:37 -463.923859 0.054863 BFGS: 124 17:04:42 -463.925824 0.051515 BFGS: 125 17:04:46 -463.927680 0.051933 BFGS: 126 17:04:50 -463.929578 0.051382 BFGS: 127 17:04:51 -463.931508 0.050169 BFGS: 128 17:04:52 -463.933527 0.048808 BFGS: 129 17:04:58 -463.935612 0.050306 BFGS: 130 17:05:01 -463.937800 0.052178 BFGS: 131 17:05:05 -463.940069 0.053715 BFGS: 132 17:05:06 -463.942445 0.054650 BFGS: 133 17:05:08 -463.944907 0.054844 BFGS: 134 17:05:13 -463.947474 0.057284 BFGS: 135 17:05:19 -463.950127 0.059784 BFGS: 136 17:05:23 -463.952878 0.060759 BFGS: 137 17:05:24 -463.955715 0.059766 BFGS: 138 17:05:26 -463.958665 0.058479 BFGS: 139 17:05:28 -463.961761 0.055734 BFGS: 140 17:05:31 -463.965226 0.060043 BFGS: 141 17:05:33 -463.968053 0.055927 BFGS: 142 17:05:35 -463.972650 0.064002 BFGS: 143 17:05:37 -463.976695 0.079734 BFGS: 144 17:05:39 -463.980397 0.078004 BFGS: 145 17:05:41 -463.984387 0.061428 BFGS: 146 17:05:43 -463.986728 0.062808 BFGS: 147 17:05:45 -463.988764 0.061078 BFGS: 148 17:05:46 -463.990711 0.057914 BFGS: 149 17:05:48 -463.992588 0.053794 BFGS: 150 17:05:50 -463.994426 0.050728 BFGS: 151 17:05:52 -463.996216 0.048232 BFGS: 152 17:05:53 -463.997973 0.045449 BFGS: 153 17:05:55 -463.999691 0.042414 BFGS: 154 17:05:57 -464.001385 0.039120 BFGS: 155 17:05:58 -464.003055 0.038008 BFGS: 156 17:05:59 -464.004718 0.042135 BFGS: 157 17:06:00 -464.006385 0.045780 BFGS: 158 17:06:02 -464.008081 0.048730 BFGS: 159 17:06:03 -464.009829 0.050719 BFGS: 160 17:06:05 -464.011674 0.051345 BFGS: 161 17:06:06 -464.013672 0.054606 BFGS: 162 17:06:07 -464.015941 0.056572 BFGS: 163 17:06:09 -464.018648 0.052496 BFGS: 164 17:06:10 -464.020520 0.040995 BFGS: 165 17:06:12 -464.022914 0.035692 BFGS: 166 17:06:13 -464.024343 0.041357 BFGS: 167 17:06:14 -464.025470 0.046044 BFGS: 168 17:06:16 -464.027153 0.046240 BFGS: 169 17:06:17 -464.029004 0.041680 BFGS: 170 17:06:19 -464.030443 0.041198 BFGS: 171 17:06:20 -464.031797 0.046948 BFGS: 172 17:06:21 -464.033152 0.051423 BFGS: 173 17:06:23 -464.034521 0.054976 BFGS: 174 17:06:24 -464.035926 0.057915 BFGS: 175 17:06:25 -464.037368 0.060321 BFGS: 176 17:06:26 -464.038860 0.062229 BFGS: 177 17:06:27 -464.040402 0.063598 BFGS: 178 17:06:28 -464.042004 0.064320 BFGS: 179 17:06:29 -464.043666 0.064230 BFGS: 180 17:06:30 -464.045398 0.062998 BFGS: 181 17:06:31 -464.047204 0.060065 BFGS: 182 17:06:32 -464.049109 0.053999 BFGS: 183 17:06:33 -464.050907 0.049477 BFGS: 184 17:06:34 -464.052078 0.048500 BFGS: 185 17:06:35 -464.053709 0.040530 BFGS: 186 17:06:36 -464.054894 0.032439 BFGS: 187 17:06:37 -464.056033 0.030160 BFGS: 188 17:06:39 -464.057031 0.035061 BFGS: 189 17:06:40 -464.058687 0.042365 BFGS: 190 17:06:41 -464.059690 0.043006 BFGS: 191 17:06:42 -464.060567 0.041131 BFGS: 192 17:06:43 -464.061388 0.037642 BFGS: 193 17:06:44 -464.062166 0.032698 BFGS: 194 17:06:45 -464.062910 0.026378 BFGS: 195 17:06:46 -464.063639 0.023825 BFGS: 196 17:06:47 -464.064285 0.025020 BFGS: 197 17:06:48 -464.064944 0.028436 BFGS: 198 17:06:49 -464.065839 0.029415 BFGS: 199 17:06:50 -464.066516 0.030577 BFGS: 200 17:06:51 -464.067129 0.028354 BFGS: 201 17:06:52 -464.067743 0.023279 BFGS: 202 17:06:53 -464.068374 0.026088 BFGS: 203 17:06:54 -464.068806 0.025563 BFGS: 204 17:06:55 -464.069224 0.023847 BFGS: 205 17:06:56 -464.069674 0.019109 BFGS: 206 17:06:57 -464.070047 0.021150 BFGS: 207 17:06:58 -464.070495 0.021480 BFGS: 208 17:06:59 -464.070890 0.022861 BFGS: 209 17:07:00 -464.071276 0.023572 BFGS: 210 17:07:01 -464.071713 0.021369 BFGS: 211 17:07:02 -464.072206 0.017321 BFGS: 212 17:07:03 -464.072633 0.022621 BFGS: 213 17:07:04 -464.072928 0.021279 BFGS: 214 17:07:05 -464.073227 0.018864 BFGS: 215 17:07:06 -464.073504 0.018239 BFGS: 216 17:07:08 -464.073831 0.018658 BFGS: 217 17:07:09 -464.074164 0.025466 BFGS: 218 17:07:10 -464.074515 0.022988 BFGS: 219 17:07:11 -464.074955 0.021568 BFGS: 220 17:07:12 -464.075514 0.020592 BFGS: 221 17:07:13 -464.076103 0.025116 BFGS: 222 17:07:14 -464.076523 0.030358 BFGS: 223 17:07:15 -464.076865 0.026938 BFGS: 224 17:07:16 -464.077266 0.022368 BFGS: 225 17:07:17 -464.077601 0.018100 BFGS: 226 17:07:18 -464.078034 0.028167 BFGS: 227 17:07:19 -464.078368 0.030429 BFGS: 228 17:07:20 -464.078708 0.023828 BFGS: 229 17:07:21 -464.079044 0.017598 BFGS: 230 17:07:22 -464.079359 0.016043 BFGS: 231 17:07:23 -464.079594 0.022206 BFGS: 232 17:07:24 -464.079781 0.020632 BFGS: 233 17:07:25 -464.079962 0.013301 BFGS: 234 17:07:26 -464.080132 0.012284 BFGS: 235 17:07:27 -464.080273 0.014253 BFGS: 236 17:07:28 -464.080403 0.015166 BFGS: 237 17:07:29 -464.080553 0.012717 BFGS: 238 17:07:30 -464.080727 0.011577 BFGS: 239 17:07:31 -464.080894 0.013368 BFGS: 240 17:07:32 -464.081033 0.013687 BFGS: 241 17:07:33 -464.081163 0.011434 BFGS: 242 17:07:34 -464.081302 0.011196 BFGS: 243 17:07:35 -464.081428 0.009929 BFGS: 244 17:07:36 -464.081514 0.009481 BFGS: 245 17:07:37 -464.081576 0.008468 BFGS: 246 17:07:38 -464.081637 0.006766 BFGS: 247 17:07:39 -464.081709 0.007505 BFGS: 248 17:07:40 -464.081782 0.009785 BFGS: 249 17:07:41 -464.081845 0.010062 BFGS: 250 17:07:42 -464.081900 0.008423 BFGS: 251 17:07:43 -464.081956 0.007007 BFGS: 252 17:07:44 -464.082010 0.006584 BFGS: 253 17:07:45 -464.082054 0.006659 BFGS: 254 17:07:47 -464.082090 0.005332 BFGS: 255 17:07:48 -464.082126 0.005930 BFGS: 256 17:07:49 -464.082171 0.007674 BFGS: 257 17:07:50 -464.082227 0.007645 BFGS: 258 17:07:51 -464.082292 0.009526 BFGS: 259 17:07:52 -464.082361 0.011487 BFGS: 260 17:07:54 -464.082440 0.012451 BFGS: 261 17:07:55 -464.082531 0.011773 BFGS: 262 17:07:56 -464.082625 0.009526 BFGS: 263 17:07:57 -464.082707 0.011723 BFGS: 264 17:07:58 -464.082774 0.011506 BFGS: 265 17:07:59 -464.082831 0.009273 BFGS: 266 17:08:00 -464.082887 0.008757 BFGS: 267 17:08:01 -464.082938 0.008777 BFGS: 268 17:08:02 -464.082981 0.008372 BFGS: 269 17:08:03 -464.083023 0.008230 BFGS: 270 17:08:04 -464.083071 0.008468 BFGS: 271 17:08:05 -464.083129 0.008760 BFGS: 272 17:08:06 -464.083189 0.010981 BFGS: 273 17:08:07 -464.083241 0.011320 BFGS: 274 17:08:08 -464.083284 0.008621 BFGS: 275 17:08:09 -464.083324 0.005992 BFGS: 276 17:08:10 -464.083366 0.007057 BFGS: 277 17:08:11 -464.083411 0.007330 BFGS: 278 17:08:12 -464.083461 0.008627 BFGS: 279 17:08:13 -464.083518 0.009731 BFGS: 280 17:08:14 -464.083579 0.009922 BFGS: 281 17:08:15 -464.083638 0.008660 BFGS: 282 17:08:17 -464.083692 0.008433 BFGS: 283 17:08:18 -464.083743 0.007959 BFGS: 284 17:08:19 -464.083793 0.007726 BFGS: 285 17:08:20 -464.083840 0.007850 BFGS: 286 17:08:21 -464.083884 0.007094 BFGS: 287 17:08:22 -464.083927 0.007765 BFGS: 288 17:08:23 -464.083975 0.006712 BFGS: 289 17:08:24 -464.084025 0.007132 BFGS: 290 17:08:25 -464.084068 0.007319 BFGS: 291 17:08:26 -464.084103 0.006300 BFGS: 292 17:08:27 -464.084133 0.005485 BFGS: 293 17:08:28 -464.084160 0.004896 BFGS: 294 17:08:29 -464.084183 0.004306 BFGS: 295 17:08:30 -464.084203 0.005134 BFGS: 296 17:08:31 -464.084223 0.005341 BFGS: 297 17:08:32 -464.084247 0.005448 BFGS: 298 17:08:33 -464.084276 0.006141 BFGS: 299 17:08:34 -464.084305 0.005661 BFGS: 300 17:08:35 -464.084331 0.005063 BFGS: 301 17:08:36 -464.084356 0.005460 BFGS: 302 17:08:37 -464.084380 0.005941 BFGS: 303 17:08:38 -464.084405 0.005903 BFGS: 304 17:08:39 -464.084432 0.005694 BFGS: 305 17:08:40 -464.084464 0.006238 BFGS: 306 17:08:41 -464.084505 0.006445 BFGS: 307 17:08:42 -464.084559 0.009407 BFGS: 308 17:08:43 -464.084626 0.011827 BFGS: 309 17:08:44 -464.084699 0.011923 BFGS: 310 17:08:45 -464.084770 0.009392 BFGS: 311 17:08:46 -464.084831 0.010326 BFGS: 312 17:08:47 -464.084883 0.008770 BFGS: 313 17:08:49 -464.084926 0.007550 BFGS: 314 17:08:50 -464.084964 0.006917 BFGS: 315 17:08:51 -464.085004 0.008573 BFGS: 316 17:08:52 -464.085053 0.009314 BFGS: 317 17:08:53 -464.085116 0.010871 BFGS: 318 17:08:54 -464.085187 0.009574 BFGS: 319 17:08:55 -464.085248 0.007969 BFGS: 320 17:08:56 -464.085292 0.006845 BFGS: 321 17:08:57 -464.085328 0.007056 BFGS: 322 17:08:58 -464.085364 0.007000 BFGS: 323 17:08:59 -464.085400 0.006230 BFGS: 324 17:09:00 -464.085435 0.007857 BFGS: 325 17:09:01 -464.085471 0.010306 BFGS: 326 17:09:02 -464.085520 0.010917 BFGS: 327 17:09:03 -464.085595 0.011321 BFGS: 328 17:09:04 -464.085692 0.012471 BFGS: 329 17:09:05 -464.085788 0.011823 BFGS: 330 17:09:06 -464.085866 0.011094 BFGS: 331 17:09:07 -464.085937 0.009495 BFGS: 332 17:09:08 -464.086011 0.008513 BFGS: 333 17:09:09 -464.086078 0.009213 BFGS: 334 17:09:10 -464.086123 0.008032 BFGS: 335 17:09:11 -464.086158 0.007776 BFGS: 336 17:09:12 -464.086201 0.006680 BFGS: 337 17:09:13 -464.086267 0.011658 BFGS: 338 17:09:14 -464.086349 0.013865 BFGS: 339 17:09:15 -464.086425 0.009868 BFGS: 340 17:09:16 -464.086480 0.007249 BFGS: 341 17:09:17 -464.086524 0.007147 BFGS: 342 17:09:18 -464.086567 0.007515 BFGS: 343 17:09:19 -464.086607 0.006157 BFGS: 344 17:09:20 -464.086643 0.006884 BFGS: 345 17:09:21 -464.086680 0.007162 BFGS: 346 17:09:22 -464.086728 0.011351 BFGS: 347 17:09:23 -464.086788 0.013861 BFGS: 348 17:09:24 -464.086849 0.010342 BFGS: 349 17:09:25 -464.086900 0.007931 BFGS: 350 17:09:26 -464.086945 0.008205 BFGS: 351 17:09:28 -464.086998 0.011448 BFGS: 352 17:09:29 -464.087061 0.013226 BFGS: 353 17:09:30 -464.087124 0.009072 BFGS: 354 17:09:31 -464.087177 0.008142 BFGS: 355 17:09:32 -464.087226 0.007409 BFGS: 356 17:09:33 -464.087288 0.010710 BFGS: 357 17:09:34 -464.087371 0.011318 BFGS: 358 17:09:35 -464.087471 0.011732 BFGS: 359 17:09:36 -464.087574 0.012440 BFGS: 360 17:09:37 -464.087673 0.012442 BFGS: 361 17:09:38 -464.087763 0.012882 BFGS: 362 17:09:39 -464.087831 0.008597 BFGS: 363 17:09:40 -464.087873 0.005701 BFGS: 364 17:09:41 -464.087903 0.006188 BFGS: 365 17:09:42 -464.087941 0.007844 BFGS: 366 17:09:43 -464.088002 0.010104 BFGS: 367 17:09:44 -464.088093 0.012918 BFGS: 368 17:09:45 -464.088206 0.011850 BFGS: 369 17:09:46 -464.088326 0.010652 BFGS: 370 17:09:47 -464.088455 0.011890 BFGS: 371 17:09:48 -464.088607 0.013898 BFGS: 372 17:09:49 -464.088762 0.012775 BFGS: 373 17:09:50 -464.088873 0.009710 BFGS: 374 17:09:51 -464.088933 0.010308 BFGS: 375 17:09:52 -464.088973 0.008424 BFGS: 376 17:09:53 -464.089013 0.008012 BFGS: 377 17:09:54 -464.089051 0.007275 BFGS: 378 17:09:57 -464.089082 0.007449 BFGS: 379 17:09:59 -464.089114 0.008026 BFGS: 380 17:10:02 -464.089162 0.009550 BFGS: 381 17:10:02 -464.089243 0.014948 BFGS: 382 17:10:03 -464.089360 0.016441 BFGS: 383 17:10:07 -464.089497 0.015793 BFGS: 384 17:10:10 -464.089636 0.017042 BFGS: 385 17:10:14 -464.089779 0.016480 BFGS: 386 17:10:17 -464.089929 0.017231 BFGS: 387 17:10:21 -464.090054 0.013558 BFGS: 388 17:10:22 -464.090125 0.008653 BFGS: 389 17:10:23 -464.090157 0.007672 BFGS: 390 17:10:24 -464.090177 0.005784 BFGS: 391 17:10:26 -464.090191 0.005067 BFGS: 392 17:10:28 -464.090199 0.002627 BFGS: 393 17:10:31 -464.090204 0.002829 BFGS: 394 17:10:33 -464.090210 0.003329 BFGS: 395 17:10:35 -464.090220 0.005664 BFGS: 396 17:10:35 -464.090237 0.006942 BFGS: 397 17:10:37 -464.090262 0.006845 BFGS: 398 17:10:38 -464.090299 0.009406 BFGS: 399 17:10:38 -464.090351 0.010529 BFGS: 400 17:10:39 -464.090429 0.011497 BFGS: 401 17:10:42 -464.090533 0.015769 BFGS: 402 17:10:43 -464.090637 0.013369 BFGS: 403 17:10:44 -464.090703 0.007384 BFGS: 404 17:10:45 -464.090737 0.005387 BFGS: 405 17:10:45 -464.090760 0.005382 BFGS: 406 17:10:46 -464.090780 0.005284 BFGS: 407 17:10:47 -464.090792 0.003250 BFGS: 408 17:10:48 -464.090798 0.003238 BFGS: 409 17:10:49 -464.090803 0.003279 BFGS: 410 17:10:50 -464.090812 0.003935 BFGS: 411 17:10:51 -464.090828 0.004893 BFGS: 412 17:10:52 -464.090854 0.006358 BFGS: 413 17:10:53 -464.090894 0.009659 BFGS: 414 17:10:54 -464.090953 0.012551 BFGS: 415 17:10:55 -464.091038 0.013806 BFGS: 416 17:10:56 -464.091157 0.015164 BFGS: 417 17:10:57 -464.091292 0.014681 BFGS: 418 17:10:58 -464.091399 0.010181 BFGS: 419 17:10:59 -464.091456 0.007192 BFGS: 420 17:11:00 -464.091487 0.006394 BFGS: 421 17:11:03 -464.091508 0.003901 BFGS: 422 17:11:07 -464.091520 0.001997 BFGS: 423 17:11:10 -464.091524 0.001850 BFGS: 424 17:11:14 -464.091526 0.001784 BFGS: 425 17:11:16 -464.091529 0.001698 BFGS: 426 17:11:17 -464.091533 0.001747 BFGS: 427 17:11:20 -464.091538 0.002331 BFGS: 428 17:11:23 -464.091545 0.003112 BFGS: 429 17:11:24 -464.091554 0.003840 BFGS: 430 17:11:26 -464.091569 0.004639 BFGS: 431 17:11:28 -464.091595 0.005838 BFGS: 432 17:11:30 -464.091633 0.006913 BFGS: 433 17:11:32 -464.091677 0.008024 BFGS: 434 17:11:34 -464.091714 0.007233 BFGS: 435 17:11:36 -464.091741 0.004875 BFGS: 436 17:11:38 -464.091759 0.002528 BFGS: 437 17:11:40 -464.091768 0.001816 BFGS: 438 17:11:41 -464.091771 0.001813 BFGS: 439 17:11:43 -464.091772 0.001676 BFGS: 440 17:11:45 -464.091773 0.001679 BFGS: 441 17:11:46 -464.091774 0.001692 BFGS: 442 17:11:49 -464.091776 0.001780 BFGS: 443 17:11:51 -464.091777 0.001939 BFGS: 444 17:11:53 -464.091780 0.002332 BFGS: 445 17:11:54 -464.091784 0.003078 BFGS: 446 17:11:56 -464.091792 0.003975 BFGS: 447 17:11:58 -464.091806 0.004877 BFGS: 448 17:11:59 -464.091825 0.005359 BFGS: 449 17:12:00 -464.091845 0.005517 BFGS: 450 17:12:01 -464.091864 0.004171 BFGS: 451 17:12:03 -464.091880 0.002925 BFGS: 452 17:12:04 -464.091890 0.002305 BFGS: 453 17:12:06 -464.091893 0.001775 BFGS: 454 17:12:07 -464.091895 0.001768 BFGS: 455 17:12:08 -464.091895 0.001762 BFGS: 456 17:12:09 -464.091896 0.001751 BFGS: 457 17:12:10 -464.091897 0.001737 BFGS: 458 17:12:12 -464.091899 0.001725 BFGS: 459 17:12:13 -464.091900 0.001721 BFGS: 460 17:12:14 -464.091904 0.002073 BFGS: 461 17:12:15 -464.091910 0.003072 BFGS: 462 17:12:16 -464.091921 0.004282 BFGS: 463 17:12:17 -464.091943 0.006406 BFGS: 464 17:12:19 -464.091979 0.008759 BFGS: 465 17:12:21 -464.092039 0.010467 BFGS: 466 17:12:25 -464.092126 0.011882 BFGS: 467 17:12:27 -464.092219 0.011997 BFGS: 468 17:12:30 -464.092314 0.010691 BFGS: 469 17:12:33 -464.092402 0.008523 BFGS: 470 17:12:35 -464.092473 0.006233 BFGS: 471 17:12:37 -464.092516 0.003471 BFGS: 472 17:12:39 -464.092524 0.002945 BFGS: 473 17:12:41 -464.092529 0.002234 BFGS: 474 17:12:41 -464.092534 0.002357 BFGS: 475 17:12:42 -464.092538 0.002720 BFGS: 476 17:12:42 -464.092543 0.003281 BFGS: 477 17:12:42 -464.092549 0.003970 BFGS: 478 17:12:43 -464.092558 0.004740 BFGS: 479 17:12:44 -464.092573 0.005622 BFGS: 480 17:12:45 -464.092600 0.006661 BFGS: 481 17:12:46 -464.092643 0.007862 BFGS: 482 17:12:47 -464.092708 0.011685 BFGS: 483 17:12:49 -464.092802 0.014354 BFGS: 484 17:12:50 -464.092913 0.013950 BFGS: 485 17:12:52 -464.093024 0.011385 BFGS: 486 17:12:54 -464.093123 0.009012 BFGS: 487 17:12:57 -464.093201 0.007421 BFGS: 488 17:13:00 -464.093252 0.004739 BFGS: 489 17:13:03 -464.093268 0.002315 BFGS: 490 17:13:06 -464.093271 0.001710 BFGS: 491 17:13:09 -464.093273 0.001481 BFGS: 492 17:13:11 -464.093275 0.001275 BFGS: 493 17:13:13 -464.093277 0.001551 BFGS: 494 17:13:14 -464.093278 0.001759 BFGS: 495 17:13:17 -464.093280 0.001779 BFGS: 496 17:13:19 -464.093283 0.001700 BFGS: 497 17:13:21 -464.093289 0.002340 BFGS: 498 17:13:22 -464.093300 0.003788 BFGS: 499 17:13:24 -464.093321 0.005984 BFGS: 500 17:13:28 -464.093350 0.008009 BFGS: 501 17:13:32 -464.093385 0.009004 BFGS: 502 17:13:37 -464.093419 0.007535 BFGS: 503 17:13:39 -464.093445 0.004186 BFGS: 504 17:13:41 -464.093457 0.001862 BFGS: 505 17:13:44 -464.093460 0.001118 BFGS: 506 17:13:46 -464.093461 0.000917 BFGS: 507 17:13:48 -464.093461 0.000701 BFGS: 508 17:13:51 -464.093461 0.000381 BFGS: 509 17:13:55 -464.093462 0.000276 BFGS: 510 17:13:59 -464.093462 0.000225 BFGS: 511 17:14:01 -464.093462 0.000226 BFGS: 512 17:14:05 -464.093462 0.000228 BFGS: 513 17:14:08 -464.093462 0.000229 BFGS: 514 17:14:12 -464.093462 0.000229 BFGS: 515 17:14:13 -464.093462 0.000228 BFGS: 516 17:14:15 -464.093462 0.000227 BFGS: 517 17:14:17 -464.093462 0.000224 BFGS: 518 17:14:17 -464.093462 0.000221 BFGS: 519 17:14:18 -464.093462 0.000347 BFGS: 520 17:14:18 -464.093462 0.000486 BFGS: 521 17:14:19 -464.093462 0.000604 BFGS: 522 17:14:21 -464.093462 0.000708 BFGS: 523 17:14:22 -464.093463 0.001077 BFGS: 524 17:14:24 -464.093464 0.001813 BFGS: 525 17:14:26 -464.093466 0.002847 BFGS: 526 17:14:28 -464.093471 0.003817 BFGS: 527 17:14:30 -464.093476 0.003891 BFGS: 528 17:14:33 -464.093479 0.002717 BFGS: 529 17:14:35 -464.093481 0.001525 BFGS: 530 17:14:38 -464.093482 0.000749 BFGS: 531 17:14:39 -464.093483 0.000397 BFGS: 532 17:14:39 -464.093483 0.000245 BFGS: 533 17:14:40 -464.093483 0.000183 BFGS: 534 17:14:40 -464.093483 0.000133 BFGS: 535 17:14:41 -464.093483 0.000081 BFGS: 536 17:14:41 -464.093483 0.000040 BFGS: 537 17:14:42 -464.093483 0.000014 BFGS: 538 17:14:44 -464.093483 0.000011 BFGS: 539 17:14:47 -464.093483 0.000008 BFGS: 540 17:14:48 -464.093483 0.000005 BFGS: 541 17:14:48 -464.093483 0.000003 BFGS: 542 17:14:50 -464.093483 0.000002 BFGS: 543 17:14:53 -464.093483 0.000002 BFGS: 544 17:14:54 -464.093483 0.000001 BFGS: 545 17:14:55 -464.093483 0.000000 BFGS: 546 17:14:57 -464.093483 0.000000 BFGS: 547 17:14:57 -464.093483 0.000000 BFGS: 548 17:14:58 -464.093483 0.000000 BFGS: 549 17:14:58 -464.093483 0.000000 BFGS: 550 17:14:59 -464.093483 0.000000 BFGS: 551 17:15:01 -464.093483 0.000000 BFGS: 552 17:15:02 -464.093483 0.000000 BFGS: 553 17:15:03 -464.093483 0.000000 BFGS: 554 17:15:04 -464.093483 0.000000 BFGS: 555 17:15:05 -464.093483 0.000000 Minimization converged after 555 steps. Maximum force component: 7.211461750672438e-09 eV/Angstrom Maximum stress component: 3.395040509560232e-11 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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.75743964 0.65911685 0.22547114] [0.24256036 0.15911685 0.77452886] [0.62566814 0.57050982 0.22181787] [0.37433186 0.07050982 0.77818213] [0.67177974 0.2667158 0.1254999 ] [0.32822026 0.7667158 0.8745001 ] [0.96041724 0.33446411 0.31474071] [0.03958276 0.83446411 0.68525929] [0.0341969 0.00576186 0.08908121] [0.9658031 0.50576186 0.91091879] [0.16192987 0.73732968 0.20679405] [0.83807013 0.23732968 0.79320595] [0.15172743 0.94895301 0.20463633] [0.84827257 0.44895301 0.79536367] [0.39085946 0.99952909 0.3142367 ] [0.60914054 0.49952909 0.6857633 ] [0.2789332 0.03501718 0.18756689] [0.7210668 0.53501718 0.81243311] [0.26618617 0.24408837 0.16515662] [0.73381383 0.74408837 0.83484338] [0.63887025 0.36126349 0.2469605 ] [0.36112975 0.86126349 0.7530395 ] [0.393311 0.32248157 0.14310454] [0.606689 0.82248157 0.85689546] [0.85319973 0.62949084 0.3639133 ] [0.14680027 0.12949084 0.6360867 ] [0.8747595 0.42351921 0.39698317] [0.1252405 0.92351921 0.60301683] [0.74189474 0.32821509 0.38333086] [0.25810526 0.82821509 0.61666914] [0.7580094 0.12152939 0.41428004] [0.2419906 0.62152939 0.58571996] [0.62828121 0.03993436 0.42547285] [0.37171879 0.53993436 0.57452715] [0.51997931 0.07587599 0.29590213] [0.48002069 0.57587599 0.70409787] [0.50803881 0.28445157 0.26662852] [0.49196119 0.78445157 0.73337148] [0.81238458 0.77437524 0.92307576] [0.18761542 0.27437524 0.07692424] [0.6979192 0.47233145 0.89929601] [0.3020808 0.97233145 0.10070399] [0.40143438 0.85300513 0.33361201] [0.59856562 0.35300513 0.66638799] [0.36879765 0.06387593 0.40129428] [0.63120235 0.56387593 0.59870572] [0.86435484 0.49562575 0.70045662] [0.13564516 0.99562575 0.29954338] [0.01807478 0.15280294 0.08999564] [0.98192522 0.65280294 0.91000436] [0.94678313 0.93800626 0.10056115] [0.05321687 0.43800626 0.89943885] [0.04953899 0.96771275 0.99207707] [0.95046101 0.46771275 0.00792293] [0.07032154 0.67667757 0.21216859] [0.92967846 0.17667757 0.78783141] [0.18520595 0.68785425 0.1158606 ] [0.81479405 0.18785425 0.8841394 ] [0.92421786 0.36194592 0.208203 ] [0.07578214 0.86194592 0.791797 ] [0.96600585 0.18692712 0.33038155] [0.03399415 0.68692712 0.66961845] [0.0585622 0.38878805 0.34695157] [0.9414378 0.88878805 0.65304843] [0.75906409 0.32283115 0.10645642] [0.24093591 0.82283115 0.89354358] [0.59406551 0.28753307 0.03456688] [0.40593449 0.78753307 0.96543312] [0.68574019 0.12016903 0.14155715] [0.31425981 0.62016903 0.85844285] [0.23665419 0.69078766 0.2936695 ] [0.76334581 0.19078766 0.7063305 ] [0.83096518 0.10112307 0.50894667] [0.16903482 0.60112307 0.49105333] [0.58538879 0.63388663 0.29801879] [0.41461121 0.13388663 0.70198121] [0.44161027 0.09675534 0.87560237] [0.55838973 0.59675534 0.12439763] [0.25597777 0.30534551 0.79448106] [0.74402223 0.80534551 0.20551894] [0.79653453 0.60334918 0.14611133] [0.20346547 0.10334918 0.85388867] [0.18381917 0.19553151 0.55852039] [0.81618083 0.69553151 0.44147961] [0.05458557 0.19444572 0.63387046] [0.94541443 0.69444572 0.36612954] [0.0719398 0.91281431 0.49726724] [0.9280602 0.41281431 0.50273276] [0.70308549 0.39010285 0.46132227] [0.29691451 0.89010285 0.53867773] [0.24382523 0.31009306 0.25148487] [0.75617477 0.81009306 0.74851513] [0.20851714 0.55062758 0.6632837 ] [0.79148286 0.05062758 0.3367163 ] [0.39860455 0.60012527 0.48861623] [0.60139545 0.10012527 0.51138377] [0.36092018 0.39301303 0.55624611] [0.63907982 0.89301303 0.44375389] [0.45724693 0.50482438 0.78806946] [0.54275307 0.00482438 0.21193054] [0.48848698 0.35348959 0.35336719] [0.51151302 0.85348959 0.64663281] [0.58878882 0.76144629 0.94676705] [0.41121118 0.26144629 0.05323295] [0.38199783 0.4695301 0.12598396] [0.61800217 0.9695301 0.87401604]] cellpar = Cell([[10.68589687688555, -2.848280709497167e-18, 0.04481980647455727], [-2.2409083985842545e-18, 7.295738264061807, -5.994158286981227e-19], [-2.704939925749939, -1.5700264626166014e-19, 9.919551791668287]]) forces = [[-3.53343632e-10 1.28689276e-09 -6.91132508e-10] [ 3.53343632e-10 1.28689276e-09 6.91132508e-10] [ 4.95942138e-10 2.84581092e-10 4.58150076e-11] [-4.95942138e-10 2.84581092e-10 -4.58150076e-11] [ 3.79343580e-10 1.52030534e-09 -5.52107762e-10] [-3.79343580e-10 1.52030534e-09 5.52107762e-10] [-1.00046898e-09 -4.09088340e-10 8.40468418e-10] [ 1.00046898e-09 -4.09088340e-10 -8.40468418e-10] [-2.53001641e-09 1.15706865e-09 2.24423890e-09] [ 2.53001641e-09 1.15706865e-09 -2.24423890e-09] [-6.51551533e-10 -8.78556783e-10 -2.12575745e-09] [ 6.51551533e-10 -8.78556783e-10 2.12575745e-09] [-1.27760844e-09 -1.37680517e-10 -2.59680857e-10] [ 1.27760844e-09 -1.37680517e-10 2.59680857e-10] [-9.16048528e-11 1.15628725e-09 7.41891007e-10] [ 9.16048528e-11 1.15628725e-09 -7.41891007e-10] [-3.39449163e-10 -3.85115910e-10 -2.88528049e-10] [ 3.39449163e-10 -3.85115910e-10 2.88528049e-10] [-2.52799502e-10 -1.01536062e-09 -5.96644504e-10] [ 2.52799502e-10 -1.01536062e-09 5.96644504e-10] [ 4.00171674e-10 5.14967116e-10 6.94310788e-10] [-4.00171674e-10 5.14967116e-10 -6.94310788e-10] [ 1.74979011e-10 -3.05546763e-10 -1.18239589e-10] [-1.74979011e-10 -3.05546763e-10 1.18239589e-10] [-5.01668208e-10 -1.85493014e-09 -1.26862369e-09] [ 5.01668208e-10 -1.85493014e-09 1.26862369e-09] [-2.58730824e-10 -1.18210148e-09 -1.62679302e-10] [ 2.58730824e-10 -1.18210148e-09 1.62679302e-10] [-1.55734285e-10 -8.15280351e-10 -3.03032846e-10] [ 1.55734285e-10 -8.15280351e-10 3.03032846e-10] [-8.90295243e-10 3.24935479e-10 7.06288961e-10] [ 8.90295243e-10 3.24935479e-10 -7.06288961e-10] [ 1.13816460e-10 -7.24772431e-13 1.10017579e-09] [-1.13816460e-10 -7.24772431e-13 -1.10017579e-09] [ 9.43788010e-11 6.59745021e-10 1.26556043e-09] [-9.43788010e-11 6.59745021e-10 -1.26556043e-09] [ 4.97572267e-10 1.75467919e-11 5.70689826e-10] [-4.97572267e-10 1.75467919e-11 -5.70689826e-10] [-5.64718782e-10 2.27589712e-09 2.37958893e-10] [ 5.64718782e-10 2.27589712e-09 -2.37958893e-10] [-3.41621671e-09 3.52388895e-10 -1.74143422e-09] [ 3.41621671e-09 3.52388895e-10 1.74143422e-09] [ 1.99388119e-09 2.59818448e-10 -6.46942002e-09] [-1.99388119e-09 2.59818448e-10 6.46942002e-09] [ 1.56061615e-09 4.20030613e-09 7.21274686e-10] [-1.56061615e-09 4.20030613e-09 -7.21274686e-10] [ 2.73694821e-09 5.67650993e-10 2.39577546e-09] [-2.73694821e-09 5.67650993e-10 -2.39577546e-09] [ 5.30555251e-09 4.50141900e-09 -2.05535653e-09] [-5.30555251e-09 4.50141900e-09 2.05535653e-09] [-5.80099113e-10 -7.21146175e-09 -2.15280907e-09] [ 5.80099113e-10 -7.21146175e-09 2.15280907e-09] [-3.13484759e-09 1.39916246e-09 5.99231105e-09] [ 3.13484759e-09 1.39916246e-09 -5.99231105e-09] [-3.59404759e-09 7.44039884e-10 6.65607983e-09] [ 3.59404759e-09 7.44039884e-10 -6.65607983e-09] [ 7.03064945e-09 3.49502509e-10 -3.55129507e-09] [-7.03064945e-09 3.49502509e-10 3.55129507e-09] [ 1.40156351e-09 4.20643660e-09 2.04974168e-09] [-1.40156351e-09 4.20643660e-09 -2.04974168e-09] [-2.24335096e-09 -8.38629903e-10 3.74289442e-09] [ 2.24335096e-09 -8.38629903e-10 -3.74289442e-09] [-7.60455287e-10 8.98563841e-10 -3.18609945e-09] [ 7.60455287e-10 8.98563841e-10 3.18609945e-09] [ 2.71631096e-09 1.01344864e-09 1.75826554e-09] [-2.71631096e-09 1.01344864e-09 -1.75826554e-09] [-1.99197933e-09 -3.52005837e-09 -7.62222231e-10] [ 1.99197933e-09 -3.52005837e-09 7.62222231e-10] [-1.37832184e-09 1.79778965e-09 -1.73257125e-09] [ 1.37832184e-09 1.79778965e-09 1.73257125e-09] [-2.50307848e-09 -2.13355912e-09 -9.91207748e-10] [ 2.50307848e-09 -2.13355912e-09 9.91207748e-10] [-1.76356613e-09 -1.77873631e-09 -1.97439746e-10] [ 1.76356613e-09 -1.77873631e-09 1.97439746e-10] [ 3.00927518e-09 1.98379872e-09 -1.01629446e-09] [-3.00927518e-09 1.98379872e-09 1.01629446e-09] [ 1.09585134e-09 -3.79205894e-09 -8.80938887e-10] [-1.09585134e-09 -3.79205894e-09 8.80938887e-10] [-1.69459026e-09 2.44656364e-09 2.93353755e-09] [ 1.69459026e-09 2.44656364e-09 -2.93353755e-09] [ 3.12370896e-10 8.61290402e-10 1.78698663e-09] [-3.12370896e-10 8.61290402e-10 -1.78698663e-09] [-5.95753522e-09 -6.53320017e-09 -4.06207724e-09] [ 5.95753522e-09 -6.53320017e-09 4.06207724e-09] [ 4.63705522e-09 3.13075345e-09 2.90199091e-09] [-4.63705522e-09 3.13075345e-09 -2.90199091e-09] [ 1.57009157e-10 -1.72741817e-10 8.16013740e-11] [-1.57009157e-10 -1.72741817e-10 -8.16013740e-11] [ 3.05669253e-10 -2.47407520e-09 -1.70298218e-09] [-3.05669253e-10 -2.47407520e-09 1.70298218e-09] [ 9.73512146e-10 -2.09176886e-09 -2.59094345e-10] [-9.73512146e-10 -2.09176886e-09 2.59094345e-10] [ 2.05290594e-09 2.20114347e-09 -1.12731764e-09] [-2.05290594e-09 2.20114347e-09 1.12731764e-09] [-1.14205030e-09 3.36348031e-09 -2.27846835e-10] [ 1.14205030e-09 3.36348031e-09 2.27846835e-10] [-2.97039523e-09 -1.19021922e-09 1.46494614e-09] [ 2.97039523e-09 -1.19021922e-09 -1.46494614e-09] [ 3.26062193e-09 -1.76046414e-09 -2.40444278e-09] [-3.26062193e-09 -1.76046414e-09 2.40444278e-09] [-2.56113626e-10 -2.67505149e-09 6.41270908e-10] [ 2.56113626e-10 -2.67505149e-09 -6.41270908e-10] [-3.74678129e-10 -2.07459449e-10 2.81802397e-10] [ 3.74678129e-10 -2.07459449e-10 -2.81802397e-10] [-2.73107328e-09 -1.11915498e-10 -1.33575628e-09] [ 2.73107328e-09 -1.11915498e-10 1.33575628e-09]] stress = [ 2.67714644e-11 2.94201397e-13 3.39504051e-11 9.94586459e-27 -1.95157599e-12 -5.63572212e-28] energy per atom = -4.378240405536344 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0