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_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_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 12:44:25 -462.457137 2.249946 BFGS: 1 12:44:26 -462.895143 1.119420 BFGS: 2 12:44:27 -462.998447 0.332430 BFGS: 3 12:44:28 -463.025774 0.211115 BFGS: 4 12:44:28 -463.057186 0.192091 BFGS: 5 12:44:29 -463.067714 0.167720 BFGS: 6 12:44:29 -463.078006 0.123310 BFGS: 7 12:44:29 -463.085697 0.114659 BFGS: 8 12:44:30 -463.093191 0.119677 BFGS: 9 12:44:30 -463.099578 0.131983 BFGS: 10 12:44:30 -463.106256 0.108989 BFGS: 11 12:44:31 -463.113056 0.098203 BFGS: 12 12:44:31 -463.119361 0.106311 BFGS: 13 12:44:32 -463.124848 0.111759 BFGS: 14 12:44:32 -463.130174 0.115270 BFGS: 15 12:44:33 -463.135556 0.097658 BFGS: 16 12:44:33 -463.140537 0.067472 BFGS: 17 12:44:35 -463.144992 0.094595 BFGS: 18 12:44:35 -463.149461 0.116053 BFGS: 19 12:44:36 -463.154325 0.105243 BFGS: 20 12:44:37 -463.159160 0.081106 BFGS: 21 12:44:37 -463.163143 0.064090 BFGS: 22 12:44:38 -463.166223 0.075393 BFGS: 23 12:44:39 -463.169014 0.076784 BFGS: 24 12:44:40 -463.171821 0.065315 BFGS: 25 12:44:41 -463.174361 0.060535 BFGS: 26 12:44:42 -463.176580 0.059351 BFGS: 27 12:44:43 -463.178866 0.064137 BFGS: 28 12:44:43 -463.181552 0.067053 BFGS: 29 12:44:44 -463.184414 0.055993 BFGS: 30 12:44:44 -463.187111 0.071544 BFGS: 31 12:44:45 -463.189729 0.073064 BFGS: 32 12:44:46 -463.192496 0.072345 BFGS: 33 12:44:47 -463.195227 0.058040 BFGS: 34 12:44:48 -463.197474 0.059606 BFGS: 35 12:44:48 -463.199266 0.055279 BFGS: 36 12:44:49 -463.200978 0.054520 BFGS: 37 12:44:50 -463.202869 0.061134 BFGS: 38 12:44:51 -463.204806 0.055107 BFGS: 39 12:44:52 -463.206542 0.057037 BFGS: 40 12:44:53 -463.208184 0.049041 BFGS: 41 12:44:55 -463.209983 0.061027 BFGS: 42 12:44:56 -463.211910 0.060009 BFGS: 43 12:44:58 -463.213809 0.061776 BFGS: 44 12:44:59 -463.215817 0.073186 BFGS: 45 12:45:01 -463.218166 0.067328 BFGS: 46 12:45:01 -463.220652 0.062733 BFGS: 47 12:45:03 -463.222855 0.052160 BFGS: 48 12:45:04 -463.224742 0.062200 BFGS: 49 12:45:04 -463.226678 0.071352 BFGS: 50 12:45:06 -463.228998 0.062058 BFGS: 51 12:45:07 -463.231455 0.073956 BFGS: 52 12:45:08 -463.233509 0.064744 BFGS: 53 12:45:09 -463.235195 0.042461 BFGS: 54 12:45:10 -463.237006 0.062524 BFGS: 55 12:45:12 -463.239166 0.078725 BFGS: 56 12:45:13 -463.241374 0.058916 BFGS: 57 12:45:14 -463.243078 0.046767 BFGS: 58 12:45:15 -463.244200 0.039025 BFGS: 59 12:45:16 -463.245206 0.035456 BFGS: 60 12:45:17 -463.246131 0.029527 BFGS: 61 12:45:18 -463.246922 0.032607 BFGS: 62 12:45:19 -463.247722 0.036104 BFGS: 63 12:45:20 -463.248708 0.043867 BFGS: 64 12:45:21 -463.249893 0.045657 BFGS: 65 12:45:22 -463.251127 0.042138 BFGS: 66 12:45:23 -463.252323 0.038536 BFGS: 67 12:45:24 -463.253564 0.041942 BFGS: 68 12:45:24 -463.254921 0.036785 BFGS: 69 12:45:25 -463.256320 0.044827 BFGS: 70 12:45:25 -463.257698 0.042265 BFGS: 71 12:45:26 -463.259155 0.050470 BFGS: 72 12:45:26 -463.260814 0.055053 BFGS: 73 12:45:27 -463.262606 0.045560 BFGS: 74 12:45:27 -463.264330 0.044603 BFGS: 75 12:45:28 -463.265846 0.046660 BFGS: 76 12:45:29 -463.267182 0.043225 BFGS: 77 12:45:29 -463.268430 0.040033 BFGS: 78 12:45:30 -463.269656 0.041920 BFGS: 79 12:45:30 -463.270934 0.038395 BFGS: 80 12:45:31 -463.272348 0.050542 BFGS: 81 12:45:31 -463.273889 0.050757 BFGS: 82 12:45:32 -463.275485 0.043219 BFGS: 83 12:45:33 -463.277159 0.053276 BFGS: 84 12:45:34 -463.279023 0.050694 BFGS: 85 12:45:34 -463.281068 0.054284 BFGS: 86 12:45:35 -463.283128 0.051071 BFGS: 87 12:45:36 -463.285205 0.055105 BFGS: 88 12:45:36 -463.287361 0.063086 BFGS: 89 12:45:37 -463.289589 0.070883 BFGS: 90 12:45:37 -463.292000 0.072101 BFGS: 91 12:45:38 -463.294414 0.068789 BFGS: 92 12:45:38 -463.297010 0.066215 BFGS: 93 12:45:39 -463.299381 0.062509 BFGS: 94 12:45:40 -463.302002 0.055579 BFGS: 95 12:45:40 -463.304072 0.052859 BFGS: 96 12:45:41 -463.306623 0.053564 BFGS: 97 12:45:41 -463.308394 0.053239 BFGS: 98 12:45:42 -463.310793 0.057331 BFGS: 99 12:45:42 -463.312823 0.061083 BFGS: 100 12:45:43 -463.315545 0.061109 BFGS: 101 12:45:44 -463.318122 0.066560 BFGS: 102 12:45:44 -463.320779 0.073051 BFGS: 103 12:45:45 -463.323083 0.064434 BFGS: 104 12:45:46 -463.325431 0.052212 BFGS: 105 12:45:46 -463.327568 0.056296 BFGS: 106 12:45:47 -463.329610 0.050222 BFGS: 107 12:45:47 -463.331347 0.045737 BFGS: 108 12:45:48 -463.332869 0.040644 BFGS: 109 12:45:49 -463.334311 0.046301 BFGS: 110 12:45:49 -463.335807 0.046928 BFGS: 111 12:45:50 -463.337396 0.045715 BFGS: 112 12:45:50 -463.339067 0.052751 BFGS: 113 12:45:51 -463.340715 0.050367 BFGS: 114 12:45:51 -463.342203 0.046017 BFGS: 115 12:45:52 -463.343483 0.037679 BFGS: 116 12:45:53 -463.344663 0.036897 BFGS: 117 12:45:53 -463.345873 0.046452 BFGS: 118 12:45:54 -463.347159 0.052413 BFGS: 119 12:45:54 -463.348472 0.043752 BFGS: 120 12:45:55 -463.349753 0.044130 BFGS: 121 12:45:55 -463.351016 0.046174 BFGS: 122 12:45:56 -463.352286 0.053844 BFGS: 123 12:45:56 -463.353526 0.048679 BFGS: 124 12:45:57 -463.354653 0.033007 BFGS: 125 12:45:57 -463.355599 0.028469 BFGS: 126 12:45:58 -463.356388 0.043423 BFGS: 127 12:45:59 -463.357095 0.046344 BFGS: 128 12:45:59 -463.357773 0.029430 BFGS: 129 12:45:59 -463.358434 0.025477 BFGS: 130 12:46:00 -463.359069 0.028040 BFGS: 131 12:46:01 -463.359675 0.039756 BFGS: 132 12:46:01 -463.360249 0.032313 BFGS: 133 12:46:01 -463.360763 0.020546 BFGS: 134 12:46:02 -463.361188 0.023013 BFGS: 135 12:46:03 -463.361545 0.025898 BFGS: 136 12:46:03 -463.361887 0.023813 BFGS: 137 12:46:04 -463.362241 0.020233 BFGS: 138 12:46:04 -463.362601 0.019796 BFGS: 139 12:46:05 -463.362969 0.027229 BFGS: 140 12:46:05 -463.363395 0.034106 BFGS: 141 12:46:06 -463.363971 0.034848 BFGS: 142 12:46:06 -463.364748 0.044028 BFGS: 143 12:46:06 -463.365649 0.044479 BFGS: 144 12:46:06 -463.366492 0.034768 BFGS: 145 12:46:07 -463.367174 0.028960 BFGS: 146 12:46:07 -463.367726 0.028023 BFGS: 147 12:46:07 -463.368206 0.023848 BFGS: 148 12:46:07 -463.368636 0.024935 BFGS: 149 12:46:08 -463.369032 0.027395 BFGS: 150 12:46:08 -463.369404 0.020180 BFGS: 151 12:46:08 -463.369722 0.016800 BFGS: 152 12:46:08 -463.369955 0.014453 BFGS: 153 12:46:08 -463.370122 0.013139 BFGS: 154 12:46:09 -463.370268 0.013176 BFGS: 155 12:46:09 -463.370409 0.014178 BFGS: 156 12:46:10 -463.370535 0.014133 BFGS: 157 12:46:10 -463.370650 0.012600 BFGS: 158 12:46:10 -463.370778 0.013726 BFGS: 159 12:46:10 -463.370939 0.018081 BFGS: 160 12:46:11 -463.371119 0.015042 BFGS: 161 12:46:11 -463.371282 0.013674 BFGS: 162 12:46:11 -463.371418 0.011737 BFGS: 163 12:46:11 -463.371552 0.013956 BFGS: 164 12:46:11 -463.371704 0.016283 BFGS: 165 12:46:12 -463.371865 0.016389 BFGS: 166 12:46:12 -463.372019 0.019637 BFGS: 167 12:46:12 -463.372178 0.019027 BFGS: 168 12:46:12 -463.372366 0.019283 BFGS: 169 12:46:12 -463.372575 0.019059 BFGS: 170 12:46:13 -463.372756 0.020454 BFGS: 171 12:46:13 -463.372888 0.016415 BFGS: 172 12:46:13 -463.372999 0.010341 BFGS: 173 12:46:14 -463.373122 0.012957 BFGS: 174 12:46:14 -463.373264 0.016050 BFGS: 175 12:46:15 -463.373415 0.017901 BFGS: 176 12:46:15 -463.373573 0.016464 BFGS: 177 12:46:16 -463.373747 0.014395 BFGS: 178 12:46:16 -463.373924 0.014259 BFGS: 179 12:46:17 -463.374074 0.011497 BFGS: 180 12:46:18 -463.374188 0.012768 BFGS: 181 12:46:18 -463.374293 0.011948 BFGS: 182 12:46:19 -463.374413 0.013684 BFGS: 183 12:46:19 -463.374545 0.013822 BFGS: 184 12:46:20 -463.374677 0.013011 BFGS: 185 12:46:20 -463.374812 0.011732 BFGS: 186 12:46:21 -463.374965 0.013146 BFGS: 187 12:46:21 -463.375128 0.014533 BFGS: 188 12:46:22 -463.375262 0.011369 BFGS: 189 12:46:22 -463.375353 0.010173 BFGS: 190 12:46:23 -463.375428 0.009870 BFGS: 191 12:46:23 -463.375512 0.010955 BFGS: 192 12:46:23 -463.375602 0.010686 BFGS: 193 12:46:24 -463.375680 0.008292 BFGS: 194 12:46:24 -463.375748 0.009579 BFGS: 195 12:46:25 -463.375827 0.011137 BFGS: 196 12:46:25 -463.375935 0.012742 BFGS: 197 12:46:26 -463.376058 0.011937 BFGS: 198 12:46:26 -463.376162 0.012501 BFGS: 199 12:46:27 -463.376237 0.011511 BFGS: 200 12:46:27 -463.376300 0.010279 BFGS: 201 12:46:28 -463.376367 0.010098 BFGS: 202 12:46:29 -463.376429 0.010388 BFGS: 203 12:46:29 -463.376479 0.009512 BFGS: 204 12:46:30 -463.376522 0.007359 BFGS: 205 12:46:31 -463.376568 0.008720 BFGS: 206 12:46:31 -463.376616 0.007247 BFGS: 207 12:46:32 -463.376663 0.008253 BFGS: 208 12:46:33 -463.376707 0.008631 BFGS: 209 12:46:33 -463.376758 0.010121 BFGS: 210 12:46:34 -463.376818 0.011630 BFGS: 211 12:46:34 -463.376883 0.012130 BFGS: 212 12:46:35 -463.376947 0.011288 BFGS: 213 12:46:36 -463.377013 0.009608 BFGS: 214 12:46:36 -463.377089 0.010184 BFGS: 215 12:46:37 -463.377174 0.009796 BFGS: 216 12:46:38 -463.377254 0.010395 BFGS: 217 12:46:39 -463.377320 0.009021 BFGS: 218 12:46:40 -463.377380 0.008204 BFGS: 219 12:46:40 -463.377440 0.007671 BFGS: 220 12:46:41 -463.377496 0.008828 BFGS: 221 12:46:41 -463.377545 0.009738 BFGS: 222 12:46:42 -463.377591 0.008195 BFGS: 223 12:46:42 -463.377640 0.007322 BFGS: 224 12:46:43 -463.377687 0.007388 BFGS: 225 12:46:43 -463.377724 0.007239 BFGS: 226 12:46:44 -463.377752 0.007860 BFGS: 227 12:46:44 -463.377777 0.006393 BFGS: 228 12:46:45 -463.377803 0.005947 BFGS: 229 12:46:45 -463.377826 0.005209 BFGS: 230 12:46:46 -463.377847 0.006054 BFGS: 231 12:46:46 -463.377869 0.005954 BFGS: 232 12:46:47 -463.377893 0.006863 BFGS: 233 12:46:47 -463.377921 0.006948 BFGS: 234 12:46:48 -463.377950 0.005545 BFGS: 235 12:46:48 -463.377981 0.007054 BFGS: 236 12:46:49 -463.378015 0.006715 BFGS: 237 12:46:49 -463.378049 0.007753 BFGS: 238 12:46:50 -463.378078 0.007576 BFGS: 239 12:46:50 -463.378102 0.006361 BFGS: 240 12:46:51 -463.378126 0.006027 BFGS: 241 12:46:52 -463.378153 0.006358 BFGS: 242 12:46:53 -463.378179 0.005638 BFGS: 243 12:46:53 -463.378203 0.005867 BFGS: 244 12:46:54 -463.378230 0.007850 BFGS: 245 12:46:55 -463.378261 0.008069 BFGS: 246 12:46:56 -463.378294 0.006805 BFGS: 247 12:46:57 -463.378323 0.006054 BFGS: 248 12:46:58 -463.378349 0.006505 BFGS: 249 12:46:59 -463.378379 0.006742 BFGS: 250 12:47:00 -463.378417 0.009037 BFGS: 251 12:47:01 -463.378459 0.009015 BFGS: 252 12:47:02 -463.378494 0.008652 BFGS: 253 12:47:03 -463.378520 0.007495 BFGS: 254 12:47:03 -463.378544 0.005669 BFGS: 255 12:47:04 -463.378570 0.007519 BFGS: 256 12:47:04 -463.378594 0.005928 BFGS: 257 12:47:05 -463.378611 0.004929 BFGS: 258 12:47:05 -463.378623 0.004365 BFGS: 259 12:47:06 -463.378636 0.004418 BFGS: 260 12:47:06 -463.378654 0.005664 BFGS: 261 12:47:07 -463.378675 0.005769 BFGS: 262 12:47:07 -463.378698 0.005303 BFGS: 263 12:47:08 -463.378724 0.006298 BFGS: 264 12:47:08 -463.378757 0.007152 BFGS: 265 12:47:09 -463.378799 0.008931 BFGS: 266 12:47:09 -463.378839 0.008454 BFGS: 267 12:47:10 -463.378869 0.005109 BFGS: 268 12:47:10 -463.378891 0.005731 BFGS: 269 12:47:11 -463.378913 0.006235 BFGS: 270 12:47:11 -463.378938 0.007430 BFGS: 271 12:47:12 -463.378962 0.005334 BFGS: 272 12:47:12 -463.378982 0.005471 BFGS: 273 12:47:13 -463.379001 0.005179 BFGS: 274 12:47:14 -463.379023 0.006956 BFGS: 275 12:47:14 -463.379046 0.006867 BFGS: 276 12:47:15 -463.379062 0.005025 BFGS: 277 12:47:16 -463.379072 0.003591 BFGS: 278 12:47:16 -463.379080 0.003091 BFGS: 279 12:47:17 -463.379088 0.003795 BFGS: 280 12:47:17 -463.379094 0.002754 BFGS: 281 12:47:18 -463.379100 0.003009 BFGS: 282 12:47:19 -463.379106 0.003287 BFGS: 283 12:47:19 -463.379116 0.004791 BFGS: 284 12:47:20 -463.379129 0.005541 BFGS: 285 12:47:20 -463.379145 0.004658 BFGS: 286 12:47:21 -463.379160 0.005123 BFGS: 287 12:47:21 -463.379174 0.004541 BFGS: 288 12:47:22 -463.379190 0.005177 BFGS: 289 12:47:22 -463.379209 0.005460 BFGS: 290 12:47:23 -463.379233 0.005525 BFGS: 291 12:47:23 -463.379259 0.007438 BFGS: 292 12:47:24 -463.379289 0.007775 BFGS: 293 12:47:25 -463.379324 0.007846 BFGS: 294 12:47:25 -463.379359 0.006263 BFGS: 295 12:47:25 -463.379384 0.005051 BFGS: 296 12:47:26 -463.379401 0.004969 BFGS: 297 12:47:27 -463.379416 0.004134 BFGS: 298 12:47:27 -463.379429 0.004043 BFGS: 299 12:47:28 -463.379439 0.002783 BFGS: 300 12:47:28 -463.379445 0.003111 BFGS: 301 12:47:28 -463.379451 0.003325 BFGS: 302 12:47:29 -463.379461 0.003756 BFGS: 303 12:47:30 -463.379473 0.003734 BFGS: 304 12:47:30 -463.379484 0.002725 BFGS: 305 12:47:31 -463.379491 0.002607 BFGS: 306 12:47:31 -463.379496 0.002769 BFGS: 307 12:47:32 -463.379504 0.002692 BFGS: 308 12:47:32 -463.379513 0.003173 BFGS: 309 12:47:33 -463.379523 0.003179 BFGS: 310 12:47:33 -463.379534 0.003897 BFGS: 311 12:47:34 -463.379546 0.003897 BFGS: 312 12:47:34 -463.379562 0.004069 BFGS: 313 12:47:35 -463.379579 0.003890 BFGS: 314 12:47:35 -463.379594 0.003988 BFGS: 315 12:47:36 -463.379607 0.004168 BFGS: 316 12:47:37 -463.379620 0.004248 BFGS: 317 12:47:37 -463.379636 0.003998 BFGS: 318 12:47:38 -463.379649 0.004150 BFGS: 319 12:47:38 -463.379660 0.003898 BFGS: 320 12:47:39 -463.379671 0.003759 BFGS: 321 12:47:39 -463.379686 0.004492 BFGS: 322 12:47:40 -463.379704 0.004301 BFGS: 323 12:47:40 -463.379722 0.005524 BFGS: 324 12:47:41 -463.379738 0.005579 BFGS: 325 12:47:41 -463.379757 0.004915 BFGS: 326 12:47:41 -463.379780 0.004873 BFGS: 327 12:47:42 -463.379807 0.005984 BFGS: 328 12:47:42 -463.379833 0.006353 BFGS: 329 12:47:42 -463.379857 0.006115 BFGS: 330 12:47:42 -463.379883 0.005913 BFGS: 331 12:47:42 -463.379910 0.006228 BFGS: 332 12:47:43 -463.379931 0.005375 BFGS: 333 12:47:43 -463.379945 0.004122 BFGS: 334 12:47:43 -463.379956 0.003716 BFGS: 335 12:47:43 -463.379969 0.003306 BFGS: 336 12:47:43 -463.379982 0.003635 BFGS: 337 12:47:44 -463.379992 0.003336 BFGS: 338 12:47:44 -463.380001 0.003446 BFGS: 339 12:47:44 -463.380011 0.003205 BFGS: 340 12:47:44 -463.380024 0.003938 BFGS: 341 12:47:44 -463.380036 0.003498 BFGS: 342 12:47:45 -463.380045 0.003086 BFGS: 343 12:47:45 -463.380051 0.002461 BFGS: 344 12:47:45 -463.380056 0.001864 BFGS: 345 12:47:45 -463.380061 0.002774 BFGS: 346 12:47:45 -463.380065 0.002889 BFGS: 347 12:47:46 -463.380069 0.002896 BFGS: 348 12:47:46 -463.380077 0.002758 BFGS: 349 12:47:46 -463.380090 0.003625 BFGS: 350 12:47:47 -463.380110 0.005392 BFGS: 351 12:47:47 -463.380139 0.007142 BFGS: 352 12:47:48 -463.380179 0.009097 BFGS: 353 12:47:48 -463.380240 0.011856 BFGS: 354 12:47:49 -463.380333 0.013021 BFGS: 355 12:47:49 -463.380449 0.011057 BFGS: 356 12:47:49 -463.380556 0.010004 BFGS: 357 12:47:50 -463.380633 0.009962 BFGS: 358 12:47:50 -463.380691 0.009654 BFGS: 359 12:47:51 -463.380763 0.008249 BFGS: 360 12:47:51 -463.380844 0.008825 BFGS: 361 12:47:52 -463.380918 0.008920 BFGS: 362 12:47:52 -463.380976 0.009501 BFGS: 363 12:47:53 -463.381032 0.009639 BFGS: 364 12:47:53 -463.381090 0.007211 BFGS: 365 12:47:53 -463.381135 0.005221 BFGS: 366 12:47:54 -463.381158 0.004802 BFGS: 367 12:47:54 -463.381171 0.004444 BFGS: 368 12:47:54 -463.381184 0.003960 BFGS: 369 12:47:54 -463.381204 0.004474 BFGS: 370 12:47:54 -463.381231 0.006642 BFGS: 371 12:47:55 -463.381270 0.008727 BFGS: 372 12:47:55 -463.381335 0.010475 BFGS: 373 12:47:56 -463.381445 0.012419 BFGS: 374 12:47:56 -463.381568 0.013150 BFGS: 375 12:47:56 -463.381703 0.013003 BFGS: 376 12:47:57 -463.381841 0.013229 BFGS: 377 12:47:57 -463.381973 0.013121 BFGS: 378 12:47:57 -463.382091 0.012697 BFGS: 379 12:47:57 -463.382187 0.011909 BFGS: 380 12:47:58 -463.382257 0.010591 BFGS: 381 12:47:59 -463.382300 0.008316 BFGS: 382 12:47:59 -463.382318 0.006298 BFGS: 383 12:48:00 -463.382345 0.003513 BFGS: 384 12:48:00 -463.382354 0.003200 BFGS: 385 12:48:01 -463.382360 0.003500 BFGS: 386 12:48:02 -463.382368 0.003828 BFGS: 387 12:48:02 -463.382384 0.004447 BFGS: 388 12:48:02 -463.382409 0.006031 BFGS: 389 12:48:03 -463.382448 0.008356 BFGS: 390 12:48:03 -463.382500 0.009678 BFGS: 391 12:48:03 -463.382558 0.008608 BFGS: 392 12:48:04 -463.382609 0.005934 BFGS: 393 12:48:04 -463.382639 0.003755 BFGS: 394 12:48:05 -463.382651 0.002407 BFGS: 395 12:48:05 -463.382654 0.001925 BFGS: 396 12:48:05 -463.382657 0.001493 BFGS: 397 12:48:06 -463.382658 0.000952 BFGS: 398 12:48:07 -463.382659 0.000904 BFGS: 399 12:48:07 -463.382660 0.000761 BFGS: 400 12:48:08 -463.382660 0.000834 BFGS: 401 12:48:08 -463.382661 0.000944 BFGS: 402 12:48:09 -463.382662 0.001161 BFGS: 403 12:48:09 -463.382664 0.001418 BFGS: 404 12:48:10 -463.382669 0.002508 BFGS: 405 12:48:10 -463.382676 0.003702 BFGS: 406 12:48:11 -463.382685 0.004160 BFGS: 407 12:48:11 -463.382691 0.003311 BFGS: 408 12:48:12 -463.382695 0.001776 BFGS: 409 12:48:13 -463.382697 0.001164 BFGS: 410 12:48:13 -463.382698 0.000840 BFGS: 411 12:48:14 -463.382698 0.000662 BFGS: 412 12:48:14 -463.382698 0.000601 BFGS: 413 12:48:15 -463.382698 0.000604 BFGS: 414 12:48:15 -463.382698 0.000604 BFGS: 415 12:48:15 -463.382698 0.000602 BFGS: 416 12:48:16 -463.382698 0.000602 BFGS: 417 12:48:16 -463.382698 0.000601 BFGS: 418 12:48:17 -463.382699 0.000602 BFGS: 419 12:48:18 -463.382699 0.000827 BFGS: 420 12:48:18 -463.382700 0.001373 BFGS: 421 12:48:19 -463.382701 0.002056 BFGS: 422 12:48:19 -463.382704 0.002709 BFGS: 423 12:48:20 -463.382707 0.003130 BFGS: 424 12:48:20 -463.382713 0.003184 BFGS: 425 12:48:21 -463.382723 0.003417 BFGS: 426 12:48:21 -463.382737 0.003793 BFGS: 427 12:48:21 -463.382753 0.003628 BFGS: 428 12:48:22 -463.382766 0.003455 BFGS: 429 12:48:22 -463.382773 0.002541 BFGS: 430 12:48:23 -463.382777 0.001567 BFGS: 431 12:48:23 -463.382779 0.000769 BFGS: 432 12:48:24 -463.382779 0.000449 BFGS: 433 12:48:25 -463.382779 0.000274 BFGS: 434 12:48:25 -463.382779 0.000225 BFGS: 435 12:48:25 -463.382779 0.000137 BFGS: 436 12:48:26 -463.382779 0.000121 BFGS: 437 12:48:26 -463.382779 0.000124 BFGS: 438 12:48:27 -463.382779 0.000126 BFGS: 439 12:48:27 -463.382779 0.000128 BFGS: 440 12:48:28 -463.382779 0.000129 BFGS: 441 12:48:28 -463.382779 0.000130 BFGS: 442 12:48:29 -463.382779 0.000130 BFGS: 443 12:48:30 -463.382779 0.000131 BFGS: 444 12:48:30 -463.382779 0.000164 BFGS: 445 12:48:31 -463.382779 0.000254 BFGS: 446 12:48:31 -463.382780 0.000368 BFGS: 447 12:48:32 -463.382780 0.000549 BFGS: 448 12:48:32 -463.382780 0.000749 BFGS: 449 12:48:33 -463.382780 0.000877 BFGS: 450 12:48:33 -463.382781 0.001279 BFGS: 451 12:48:34 -463.382782 0.001600 BFGS: 452 12:48:34 -463.382784 0.001644 BFGS: 453 12:48:34 -463.382785 0.001342 BFGS: 454 12:48:34 -463.382787 0.001148 BFGS: 455 12:48:35 -463.382787 0.000939 BFGS: 456 12:48:35 -463.382788 0.000552 BFGS: 457 12:48:35 -463.382788 0.000385 BFGS: 458 12:48:35 -463.382788 0.000155 BFGS: 459 12:48:36 -463.382788 0.000050 BFGS: 460 12:48:36 -463.382788 0.000040 BFGS: 461 12:48:37 -463.382788 0.000031 BFGS: 462 12:48:37 -463.382788 0.000016 BFGS: 463 12:48:38 -463.382788 0.000009 BFGS: 464 12:48:38 -463.382788 0.000004 BFGS: 465 12:48:39 -463.382788 0.000003 BFGS: 466 12:48:39 -463.382788 0.000002 BFGS: 467 12:48:40 -463.382788 0.000001 BFGS: 468 12:48:41 -463.382788 0.000001 BFGS: 469 12:48:41 -463.382788 0.000000 BFGS: 470 12:48:42 -463.382788 0.000000 BFGS: 471 12:48:42 -463.382788 0.000000 BFGS: 472 12:48:43 -463.382788 0.000000 BFGS: 473 12:48:43 -463.382788 0.000000 BFGS: 474 12:48:43 -463.382788 0.000000 BFGS: 475 12:48:44 -463.382788 0.000000 Minimization converged after 475 steps. Maximum force component: 9.1499358178487e-09 eV/Angstrom Maximum stress component: 3.181866850406069e-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 = [[0.74314934 0.65402735 0.23128182] [0.25685066 0.15402735 0.76871818] [0.6125074 0.56089565 0.21995382] [0.3874926 0.06089565 0.78004618] [0.66161734 0.27663763 0.11964268] [0.33838266 0.77663763 0.88035732] [0.96202464 0.35117868 0.32282595] [0.03797536 0.85117868 0.67717405] [0.01909053 0.9948165 0.10016971] [0.98090947 0.4948165 0.89983029] [0.15275183 0.74241339 0.21188257] [0.84724817 0.24241339 0.78811743] [0.14179459 0.94562317 0.20911573] [0.85820541 0.44562317 0.79088427] [0.38182429 0.00962582 0.31359584] [0.61817571 0.50962582 0.68640416] [0.26772835 0.03041212 0.19002056] [0.73227165 0.53041212 0.80997944] [0.25274417 0.22866001 0.15946068] [0.74725583 0.72866001 0.84053932] [0.62740161 0.35833657 0.23859437] [0.37259839 0.85833657 0.76140563] [0.37884164 0.30327269 0.13598203] [0.62115836 0.80327269 0.86401797] [0.83837584 0.62202226 0.36479674] [0.16162416 0.12202226 0.63520326] [0.86425568 0.42451275 0.39250658] [0.13574432 0.92451275 0.60749342] [0.73124174 0.32685239 0.37114039] [0.26875826 0.82685239 0.62885961] [0.74860488 0.13024535 0.40364243] [0.25139512 0.63024535 0.59635757] [0.62017008 0.05295842 0.41711262] [0.37982992 0.55295842 0.58288738] [0.50990543 0.08108542 0.29229079] [0.49009457 0.58108542 0.70770921] [0.49580903 0.27895029 0.25629487] [0.50419097 0.77895029 0.74370513] [0.82458324 0.75104727 0.92799193] [0.17541676 0.25104727 0.07200807] [0.70848774 0.46428031 0.89026594] [0.29151226 0.96428031 0.10973406] [0.39626208 0.87229692 0.34006471] [0.60373792 0.37229692 0.65993529] [0.35943679 0.07872559 0.39367965] [0.64056321 0.57872559 0.60632035] [0.87162243 0.49074026 0.69931527] [0.12837757 0.99074026 0.30068473] [0.9958884 0.13317298 0.10314525] [0.0041116 0.63317298 0.89685475] [0.93538499 0.92247563 0.11227948] [0.06461501 0.42247563 0.88772052] [0.03273323 0.96385847 0.00575582] [0.96726677 0.46385847 0.99424418] [0.06048453 0.6838795 0.21335725] [0.93951547 0.1838795 0.78664275] [0.1786854 0.6948639 0.12651796] [0.8213146 0.1948639 0.87348204] [0.94346455 0.39857058 0.22456594] [0.05653545 0.89857058 0.77543406] [0.96159149 0.20897486 0.32207785] [0.03840851 0.70897486 0.67792215] [0.05979781 0.39245355 0.37385282] [0.94020219 0.89245355 0.62614718] [0.75406993 0.32179395 0.11026633] [0.24593007 0.82179395 0.88973367] [0.59011449 0.31390664 0.03072873] [0.40988551 0.81390664 0.96927127] [0.66618785 0.13475984 0.12394348] [0.33381215 0.63475984 0.87605652] [0.22489655 0.69703796 0.29747918] [0.77510345 0.19703796 0.70252082] [0.82298725 0.11376079 0.49443171] [0.17701275 0.61376079 0.50556829] [0.56847945 0.61526344 0.29196281] [0.43152055 0.11526344 0.70803719] [0.45246935 0.08982716 0.87452191] [0.54753065 0.58982716 0.12547809] [0.27433743 0.29411036 0.78294188] [0.72566257 0.79411036 0.21705812] [0.78501728 0.61251488 0.15453725] [0.21498272 0.11251488 0.84546275] [0.20090874 0.1786461 0.56053859] [0.79909126 0.6786461 0.43946141] [0.07040876 0.18925564 0.62882016] [0.92959124 0.68925564 0.37117984] [0.08762296 0.911533 0.50434611] [0.91237704 0.411533 0.49565389] [0.691726 0.38648349 0.44500797] [0.308274 0.88648349 0.55499203] [0.22851392 0.29871742 0.23816164] [0.77148608 0.79871742 0.76183836] [0.21917761 0.55922434 0.66942459] [0.78082239 0.05922434 0.33057541] [0.40548792 0.61369132 0.50134401] [0.59451208 0.11369132 0.49865599] [0.36753483 0.41330849 0.56194409] [0.63246517 0.91330849 0.43805591] [0.46948598 0.50602833 0.78568293] [0.53051402 0.00602833 0.21431707] [0.47372191 0.34924875 0.33630468] [0.52627809 0.84924875 0.66369532] [0.60377678 0.73746117 0.94729379] [0.39622322 0.23746117 0.05270621] [0.36336957 0.44156066 0.11242688] [0.63663043 0.94156066 0.88757312]] cellpar = Cell([[10.707883336585656, 1.2358886913460295e-18, -0.0765370501292721], [9.433944868383414e-19, 7.631351442308192, -9.271438105095455e-20], [-2.8258703612675427, -5.4729953910815e-19, 10.364176386690469]]) forces = [[-2.88352967e-10 -8.32556113e-10 -4.70974131e-10] [ 2.88352967e-10 -8.32556113e-10 4.70974131e-10] [ 1.47423111e-10 4.91123743e-10 1.49229621e-09] [-1.47423111e-10 4.91123743e-10 -1.49229621e-09] [ 3.21707227e-10 1.77501950e-11 -2.03522017e-10] [-3.21707227e-10 1.77501950e-11 2.03522017e-10] [-2.66324897e-10 -4.88574519e-10 -5.90116879e-10] [ 2.66324897e-10 -4.88574519e-10 5.90116879e-10] [-1.19406269e-09 4.15596611e-11 1.68477187e-09] [ 1.19406269e-09 4.15596611e-11 -1.68477187e-09] [ 3.74680164e-10 -5.38274901e-10 -1.40482726e-09] [-3.74680164e-10 -5.38274901e-10 1.40482726e-09] [-1.16828320e-11 -6.71652995e-10 6.82552307e-10] [ 1.16828320e-11 -6.71652995e-10 -6.82552307e-10] [ 2.98683182e-10 1.46851865e-09 6.02513043e-10] [-2.98683182e-10 1.46851865e-09 -6.02513043e-10] [ 9.10855579e-10 -1.15875150e-09 -3.19086624e-10] [-9.10855579e-10 -1.15875150e-09 3.19086624e-10] [-1.00483757e-09 -3.23904802e-10 -7.63130990e-10] [ 1.00483757e-09 -3.23904802e-10 7.63130990e-10] [-5.53176977e-10 2.69364946e-10 5.91286458e-10] [ 5.53176977e-10 2.69364946e-10 -5.91286458e-10] [ 3.46236555e-10 5.25086422e-10 -5.88709539e-10] [-3.46236555e-10 5.25086422e-10 5.88709539e-10] [ 1.23965015e-09 8.92484546e-10 6.91118544e-10] [-1.23965015e-09 8.92484546e-10 -6.91118544e-10] [-6.43609292e-10 8.13062556e-11 -1.40873302e-10] [ 6.43609292e-10 8.13062556e-11 1.40873302e-10] [-5.79950453e-10 8.69628441e-10 3.36702166e-10] [ 5.79950453e-10 8.69628441e-10 -3.36702166e-10] [ 1.83858252e-10 1.47850636e-10 7.40212633e-11] [-1.83858252e-10 1.47850636e-10 -7.40212633e-11] [ 9.83383006e-11 1.48470633e-09 -1.47455788e-11] [-9.83383006e-11 1.48470633e-09 1.47455788e-11] [-6.64852429e-11 1.05984264e-09 6.08235426e-10] [ 6.64852429e-11 1.05984264e-09 -6.08235426e-10] [ 8.75801644e-10 -1.36576718e-09 -2.84412710e-10] [-8.75801644e-10 -1.36576718e-09 2.84412710e-10] [ 4.83845481e-09 -2.46530457e-09 -1.17987457e-09] [-4.83845481e-09 -2.46530457e-09 1.17987457e-09] [-1.95998699e-09 -8.71246745e-10 5.54326149e-10] [ 1.95998699e-09 -8.71246745e-10 -5.54326149e-10] [ 4.82393553e-09 2.53328849e-09 -3.82674917e-10] [-4.82393553e-09 2.53328849e-09 3.82674917e-10] [-3.82095294e-09 -8.01725893e-10 -3.07066543e-10] [ 3.82095294e-09 -8.01725893e-10 3.07066543e-10] [-1.42737187e-09 6.58493239e-10 -1.36487807e-09] [ 1.42737187e-09 6.58493239e-10 1.36487807e-09] [-4.18519103e-09 1.01446296e-10 -2.78836981e-10] [ 4.18519103e-09 1.01446296e-10 2.78836981e-10] [-4.59928365e-09 3.31176230e-09 -3.32242231e-09] [ 4.59928365e-09 3.31176230e-09 3.32242231e-09] [ 4.67565632e-09 -2.54498583e-09 5.71388820e-09] [-4.67565632e-09 -2.54498583e-09 -5.71388820e-09] [ 6.86089491e-10 1.18482873e-09 -3.16280795e-09] [-6.86089491e-10 1.18482873e-09 3.16280795e-09] [-1.09318904e-09 -6.27656051e-09 -4.14033580e-10] [ 1.09318904e-09 -6.27656051e-09 4.14033580e-10] [ 2.30901549e-10 -4.49701545e-10 -1.05050685e-09] [-2.30901549e-10 -4.49701545e-10 1.05050685e-09] [ 1.94050701e-09 -9.60078861e-10 -9.04423758e-10] [-1.94050701e-09 -9.60078861e-10 9.04423758e-10] [-1.41040073e-09 -6.10447873e-11 5.94541303e-10] [ 1.41040073e-09 -6.10447873e-11 -5.94541303e-10] [ 9.92439868e-12 4.35389000e-10 2.39729987e-10] [-9.92439868e-12 4.35389000e-10 -2.39729987e-10] [ 1.69304070e-09 -5.71613798e-10 -1.16155951e-09] [-1.69304070e-09 -5.71613798e-10 1.16155951e-09] [ 8.49212547e-10 -3.64526838e-10 -1.72265853e-09] [-8.49212547e-10 -3.64526838e-10 1.72265853e-09] [ 1.20577337e-09 4.94618546e-09 -7.18885352e-10] [-1.20577337e-09 4.94618546e-09 7.18885352e-10] [-8.41831350e-10 -7.36750661e-10 8.93791516e-10] [ 8.41831350e-10 -7.36750661e-10 -8.93791516e-10] [ 3.06774395e-09 8.05017553e-09 -2.86162681e-10] [-3.06774395e-09 8.05017553e-09 2.86162681e-10] [-1.88363725e-09 -1.54106186e-09 -1.04578075e-09] [ 1.88363725e-09 -1.54106186e-09 1.04578075e-09] [ 6.70777072e-09 -2.32234115e-09 1.57481391e-09] [-6.70777072e-09 -2.32234115e-09 -1.57481391e-09] [-4.88826487e-09 -2.67121300e-09 -3.09811550e-09] [ 4.88826487e-09 -2.67121300e-09 3.09811550e-09] [-1.99459411e-10 1.44201644e-09 2.56869849e-11] [ 1.99459411e-10 1.44201644e-09 -2.56869849e-11] [-3.02709841e-09 -5.85952122e-10 -6.86273747e-09] [ 3.02709841e-09 -5.85952122e-10 6.86273747e-09] [ 7.05540023e-10 4.03811471e-10 -6.44749262e-12] [-7.05540023e-10 4.03811471e-10 6.44749262e-12] [-1.30777146e-09 1.09185501e-09 -1.34987730e-10] [ 1.30777146e-09 1.09185501e-09 1.34987730e-10] [-9.82250237e-10 -8.02094253e-10 -1.26720645e-09] [ 9.82250237e-10 -8.02094253e-10 1.26720645e-09] [ 1.30791200e-10 -3.76693540e-10 -3.06586570e-10] [-1.30791200e-10 -3.76693540e-10 3.06586570e-10] [-4.54944353e-09 1.50705959e-09 -2.76086574e-09] [ 4.54944353e-09 1.50705959e-09 2.76086574e-09] [ 3.16260217e-09 1.03165796e-09 4.09662693e-09] [-3.16260217e-09 1.03165796e-09 -4.09662693e-09] [ 2.36780185e-09 -1.16305911e-09 -1.49449506e-09] [-2.36780185e-09 -1.16305911e-09 1.49449506e-09] [ 3.76255414e-09 -5.33607681e-09 3.01063474e-09] [-3.76255414e-09 -5.33607681e-09 -3.01063474e-09] [ 4.17023524e-09 7.65958613e-11 3.00214578e-09] [-4.17023524e-09 7.65958613e-11 -3.00214578e-09] [ 9.14993582e-09 2.15772705e-09 9.39942280e-10] [-9.14993582e-09 2.15772705e-09 -9.39942280e-10]] stress = [-1.26310814e-11 7.93664185e-12 -3.18186685e-11 3.19493297e-30 -2.93862715e-11 1.57762229e-30] energy per atom = -4.37153573674972 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0