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 16:59:56 -462.457137 2.249946 BFGS: 1 16:59:57 -462.895143 1.119420 BFGS: 2 16:59:57 -462.998447 0.332430 BFGS: 3 16:59:58 -463.025774 0.211115 BFGS: 4 17:00:01 -463.057186 0.192091 BFGS: 5 17:00:03 -463.067714 0.167720 BFGS: 6 17:00:08 -463.078006 0.123310 BFGS: 7 17:00:10 -463.085697 0.114659 BFGS: 8 17:00:12 -463.093191 0.119677 BFGS: 9 17:00:13 -463.099578 0.131983 BFGS: 10 17:00:15 -463.106256 0.108989 BFGS: 11 17:00:16 -463.113056 0.098203 BFGS: 12 17:00:18 -463.119361 0.106311 BFGS: 13 17:00:19 -463.124848 0.111759 BFGS: 14 17:00:22 -463.130174 0.115270 BFGS: 15 17:00:25 -463.135556 0.097658 BFGS: 16 17:00:26 -463.140537 0.067472 BFGS: 17 17:00:27 -463.144992 0.094595 BFGS: 18 17:00:28 -463.149461 0.116053 BFGS: 19 17:00:29 -463.154325 0.105243 BFGS: 20 17:00:34 -463.159160 0.081106 BFGS: 21 17:00:40 -463.163143 0.064090 BFGS: 22 17:00:45 -463.166223 0.075393 BFGS: 23 17:00:50 -463.169014 0.076784 BFGS: 24 17:00:56 -463.171821 0.065315 BFGS: 25 17:00:59 -463.174361 0.060535 BFGS: 26 17:01:01 -463.176580 0.059351 BFGS: 27 17:01:02 -463.178866 0.064137 BFGS: 28 17:01:03 -463.181552 0.067053 BFGS: 29 17:01:04 -463.184414 0.055993 BFGS: 30 17:01:05 -463.187111 0.071544 BFGS: 31 17:01:06 -463.189729 0.073064 BFGS: 32 17:01:08 -463.192496 0.072345 BFGS: 33 17:01:10 -463.195227 0.058040 BFGS: 34 17:01:11 -463.197474 0.059606 BFGS: 35 17:01:14 -463.199266 0.055279 BFGS: 36 17:01:20 -463.200978 0.054520 BFGS: 37 17:01:25 -463.202869 0.061134 BFGS: 38 17:01:30 -463.204806 0.055107 BFGS: 39 17:01:37 -463.206542 0.057037 BFGS: 40 17:01:42 -463.208184 0.049041 BFGS: 41 17:01:43 -463.209983 0.061027 BFGS: 42 17:01:44 -463.211910 0.060009 BFGS: 43 17:01:46 -463.213809 0.061776 BFGS: 44 17:01:47 -463.215817 0.073186 BFGS: 45 17:01:50 -463.218166 0.067328 BFGS: 46 17:01:51 -463.220652 0.062733 BFGS: 47 17:01:52 -463.222855 0.052160 BFGS: 48 17:01:54 -463.224742 0.062200 BFGS: 49 17:01:55 -463.226678 0.071352 BFGS: 50 17:01:57 -463.228998 0.062058 BFGS: 51 17:01:59 -463.231455 0.073956 BFGS: 52 17:02:00 -463.233509 0.064744 BFGS: 53 17:02:02 -463.235195 0.042461 BFGS: 54 17:02:04 -463.237006 0.062524 BFGS: 55 17:02:06 -463.239166 0.078725 BFGS: 56 17:02:07 -463.241374 0.058916 BFGS: 57 17:02:08 -463.243078 0.046767 BFGS: 58 17:02:09 -463.244200 0.039025 BFGS: 59 17:02:11 -463.245206 0.035456 BFGS: 60 17:02:12 -463.246131 0.029527 BFGS: 61 17:02:13 -463.246922 0.032607 BFGS: 62 17:02:14 -463.247722 0.036104 BFGS: 63 17:02:15 -463.248708 0.043867 BFGS: 64 17:02:15 -463.249893 0.045657 BFGS: 65 17:02:16 -463.251127 0.042138 BFGS: 66 17:02:17 -463.252323 0.038536 BFGS: 67 17:02:18 -463.253564 0.041942 BFGS: 68 17:02:19 -463.254921 0.036785 BFGS: 69 17:02:20 -463.256320 0.044827 BFGS: 70 17:02:21 -463.257698 0.042265 BFGS: 71 17:02:22 -463.259155 0.050470 BFGS: 72 17:02:24 -463.260814 0.055053 BFGS: 73 17:02:25 -463.262606 0.045560 BFGS: 74 17:02:25 -463.264330 0.044603 BFGS: 75 17:02:26 -463.265846 0.046660 BFGS: 76 17:02:27 -463.267182 0.043225 BFGS: 77 17:02:30 -463.268430 0.040033 BFGS: 78 17:02:35 -463.269656 0.041920 BFGS: 79 17:02:38 -463.270934 0.038395 BFGS: 80 17:02:40 -463.272348 0.050542 BFGS: 81 17:02:41 -463.273889 0.050757 BFGS: 82 17:02:42 -463.275485 0.043219 BFGS: 83 17:02:45 -463.277159 0.053276 BFGS: 84 17:02:48 -463.279023 0.050694 BFGS: 85 17:02:50 -463.281068 0.054284 BFGS: 86 17:02:53 -463.283128 0.051071 BFGS: 87 17:02:55 -463.285205 0.055105 BFGS: 88 17:02:59 -463.287361 0.063086 BFGS: 89 17:03:04 -463.289589 0.070883 BFGS: 90 17:03:10 -463.292000 0.072101 BFGS: 91 17:03:16 -463.294414 0.068789 BFGS: 92 17:03:20 -463.297010 0.066215 BFGS: 93 17:03:23 -463.299381 0.062509 BFGS: 94 17:03:27 -463.302002 0.055579 BFGS: 95 17:03:33 -463.304072 0.052859 BFGS: 96 17:03:37 -463.306623 0.053564 BFGS: 97 17:03:43 -463.308394 0.053239 BFGS: 98 17:03:48 -463.310793 0.057331 BFGS: 99 17:03:52 -463.312823 0.061083 BFGS: 100 17:03:53 -463.315545 0.061109 BFGS: 101 17:03:54 -463.318122 0.066560 BFGS: 102 17:03:54 -463.320779 0.073051 BFGS: 103 17:03:55 -463.323083 0.064434 BFGS: 104 17:03:56 -463.325431 0.052212 BFGS: 105 17:03:57 -463.327568 0.056296 BFGS: 106 17:03:58 -463.329610 0.050222 BFGS: 107 17:03:59 -463.331347 0.045737 BFGS: 108 17:04:00 -463.332869 0.040644 BFGS: 109 17:04:01 -463.334311 0.046301 BFGS: 110 17:04:01 -463.335807 0.046928 BFGS: 111 17:04:02 -463.337396 0.045715 BFGS: 112 17:04:03 -463.339067 0.052751 BFGS: 113 17:04:04 -463.340715 0.050367 BFGS: 114 17:04:04 -463.342203 0.046017 BFGS: 115 17:04:09 -463.343483 0.037679 BFGS: 116 17:04:12 -463.344663 0.036897 BFGS: 117 17:04:16 -463.345873 0.046452 BFGS: 118 17:04:21 -463.347159 0.052413 BFGS: 119 17:04:25 -463.348472 0.043752 BFGS: 120 17:04:30 -463.349753 0.044130 BFGS: 121 17:04:34 -463.351016 0.046174 BFGS: 122 17:04:38 -463.352286 0.053844 BFGS: 123 17:04:44 -463.353526 0.048679 BFGS: 124 17:04:50 -463.354653 0.033007 BFGS: 125 17:04:56 -463.355599 0.028469 BFGS: 126 17:05:00 -463.356388 0.043423 BFGS: 127 17:05:01 -463.357095 0.046344 BFGS: 128 17:05:03 -463.357773 0.029430 BFGS: 129 17:05:05 -463.358434 0.025477 BFGS: 130 17:05:07 -463.359069 0.028040 BFGS: 131 17:05:10 -463.359675 0.039756 BFGS: 132 17:05:12 -463.360249 0.032313 BFGS: 133 17:05:15 -463.360763 0.020546 BFGS: 134 17:05:19 -463.361188 0.023013 BFGS: 135 17:05:24 -463.361545 0.025898 BFGS: 136 17:05:26 -463.361887 0.023813 BFGS: 137 17:05:27 -463.362241 0.020233 BFGS: 138 17:05:28 -463.362601 0.019796 BFGS: 139 17:05:29 -463.362969 0.027229 BFGS: 140 17:05:30 -463.363395 0.034106 BFGS: 141 17:05:34 -463.363971 0.034848 BFGS: 142 17:05:38 -463.364748 0.044028 BFGS: 143 17:05:45 -463.365649 0.044479 BFGS: 144 17:05:50 -463.366492 0.034768 BFGS: 145 17:05:54 -463.367174 0.028960 BFGS: 146 17:05:55 -463.367726 0.028023 BFGS: 147 17:05:59 -463.368206 0.023848 BFGS: 148 17:06:04 -463.368636 0.024935 BFGS: 149 17:06:10 -463.369032 0.027395 BFGS: 150 17:06:16 -463.369404 0.020180 BFGS: 151 17:06:23 -463.369722 0.016800 BFGS: 152 17:06:28 -463.369955 0.014453 BFGS: 153 17:06:31 -463.370122 0.013139 BFGS: 154 17:06:33 -463.370268 0.013176 BFGS: 155 17:06:38 -463.370409 0.014178 BFGS: 156 17:06:42 -463.370535 0.014133 BFGS: 157 17:06:45 -463.370650 0.012600 BFGS: 158 17:06:48 -463.370778 0.013726 BFGS: 159 17:06:50 -463.370939 0.018081 BFGS: 160 17:06:54 -463.371119 0.015042 BFGS: 161 17:06:57 -463.371282 0.013674 BFGS: 162 17:07:01 -463.371418 0.011737 BFGS: 163 17:07:03 -463.371552 0.013956 BFGS: 164 17:07:07 -463.371704 0.016283 BFGS: 165 17:07:11 -463.371865 0.016389 BFGS: 166 17:07:15 -463.372019 0.019637 BFGS: 167 17:07:18 -463.372178 0.019027 BFGS: 168 17:07:22 -463.372366 0.019283 BFGS: 169 17:07:26 -463.372575 0.019059 BFGS: 170 17:07:32 -463.372756 0.020454 BFGS: 171 17:07:38 -463.372888 0.016415 BFGS: 172 17:07:42 -463.372999 0.010341 BFGS: 173 17:07:47 -463.373122 0.012957 BFGS: 174 17:07:49 -463.373264 0.016050 BFGS: 175 17:07:51 -463.373415 0.017901 BFGS: 176 17:07:53 -463.373573 0.016464 BFGS: 177 17:07:54 -463.373747 0.014395 BFGS: 178 17:07:58 -463.373924 0.014259 BFGS: 179 17:08:00 -463.374074 0.011497 BFGS: 180 17:08:04 -463.374188 0.012768 BFGS: 181 17:08:08 -463.374293 0.011948 BFGS: 182 17:08:13 -463.374413 0.013684 BFGS: 183 17:08:14 -463.374545 0.013822 BFGS: 184 17:08:15 -463.374677 0.013011 BFGS: 185 17:08:16 -463.374812 0.011732 BFGS: 186 17:08:17 -463.374965 0.013146 BFGS: 187 17:08:19 -463.375128 0.014533 BFGS: 188 17:08:20 -463.375262 0.011369 BFGS: 189 17:08:21 -463.375353 0.010173 BFGS: 190 17:08:23 -463.375428 0.009870 BFGS: 191 17:08:24 -463.375512 0.010955 BFGS: 192 17:08:25 -463.375602 0.010686 BFGS: 193 17:08:25 -463.375680 0.008292 BFGS: 194 17:08:26 -463.375748 0.009579 BFGS: 195 17:08:27 -463.375827 0.011137 BFGS: 196 17:08:28 -463.375935 0.012742 BFGS: 197 17:08:28 -463.376058 0.011937 BFGS: 198 17:08:29 -463.376162 0.012501 BFGS: 199 17:08:30 -463.376237 0.011511 BFGS: 200 17:08:31 -463.376300 0.010279 BFGS: 201 17:08:32 -463.376367 0.010098 BFGS: 202 17:08:32 -463.376429 0.010388 BFGS: 203 17:08:33 -463.376479 0.009512 BFGS: 204 17:08:34 -463.376522 0.007359 BFGS: 205 17:08:35 -463.376568 0.008720 BFGS: 206 17:08:36 -463.376616 0.007247 BFGS: 207 17:08:37 -463.376663 0.008253 BFGS: 208 17:08:38 -463.376707 0.008631 BFGS: 209 17:08:39 -463.376758 0.010121 BFGS: 210 17:08:39 -463.376818 0.011630 BFGS: 211 17:08:40 -463.376883 0.012130 BFGS: 212 17:08:41 -463.376947 0.011288 BFGS: 213 17:08:42 -463.377013 0.009608 BFGS: 214 17:08:43 -463.377089 0.010184 BFGS: 215 17:08:44 -463.377174 0.009796 BFGS: 216 17:08:45 -463.377254 0.010395 BFGS: 217 17:08:46 -463.377320 0.009021 BFGS: 218 17:08:47 -463.377380 0.008204 BFGS: 219 17:08:47 -463.377440 0.007671 BFGS: 220 17:08:48 -463.377496 0.008828 BFGS: 221 17:08:49 -463.377545 0.009738 BFGS: 222 17:08:50 -463.377591 0.008195 BFGS: 223 17:08:51 -463.377640 0.007322 BFGS: 224 17:08:52 -463.377687 0.007388 BFGS: 225 17:08:53 -463.377724 0.007239 BFGS: 226 17:08:53 -463.377752 0.007860 BFGS: 227 17:08:54 -463.377777 0.006393 BFGS: 228 17:08:55 -463.377803 0.005947 BFGS: 229 17:08:55 -463.377826 0.005209 BFGS: 230 17:08:56 -463.377847 0.006054 BFGS: 231 17:08:57 -463.377869 0.005954 BFGS: 232 17:08:58 -463.377893 0.006863 BFGS: 233 17:08:59 -463.377921 0.006948 BFGS: 234 17:09:02 -463.377950 0.005545 BFGS: 235 17:09:03 -463.377981 0.007054 BFGS: 236 17:09:04 -463.378015 0.006715 BFGS: 237 17:09:05 -463.378049 0.007753 BFGS: 238 17:09:07 -463.378078 0.007576 BFGS: 239 17:09:08 -463.378102 0.006361 BFGS: 240 17:09:12 -463.378126 0.006027 BFGS: 241 17:09:16 -463.378153 0.006358 BFGS: 242 17:09:21 -463.378179 0.005638 BFGS: 243 17:09:26 -463.378203 0.005867 BFGS: 244 17:09:31 -463.378230 0.007850 BFGS: 245 17:09:37 -463.378261 0.008069 BFGS: 246 17:09:42 -463.378294 0.006805 BFGS: 247 17:09:43 -463.378323 0.006054 BFGS: 248 17:09:44 -463.378349 0.006505 BFGS: 249 17:09:46 -463.378379 0.006742 BFGS: 250 17:09:47 -463.378417 0.009037 BFGS: 251 17:09:48 -463.378459 0.009015 BFGS: 252 17:09:51 -463.378494 0.008652 BFGS: 253 17:09:54 -463.378520 0.007495 BFGS: 254 17:09:57 -463.378544 0.005669 BFGS: 255 17:09:59 -463.378570 0.007519 BFGS: 256 17:10:00 -463.378594 0.005928 BFGS: 257 17:10:00 -463.378611 0.004929 BFGS: 258 17:10:00 -463.378623 0.004365 BFGS: 259 17:10:01 -463.378636 0.004418 BFGS: 260 17:10:02 -463.378654 0.005664 BFGS: 261 17:10:03 -463.378675 0.005769 BFGS: 262 17:10:04 -463.378698 0.005303 BFGS: 263 17:10:05 -463.378724 0.006298 BFGS: 264 17:10:06 -463.378757 0.007152 BFGS: 265 17:10:07 -463.378799 0.008931 BFGS: 266 17:10:08 -463.378839 0.008454 BFGS: 267 17:10:08 -463.378869 0.005109 BFGS: 268 17:10:08 -463.378891 0.005731 BFGS: 269 17:10:08 -463.378913 0.006235 BFGS: 270 17:10:09 -463.378938 0.007430 BFGS: 271 17:10:09 -463.378962 0.005334 BFGS: 272 17:10:09 -463.378982 0.005471 BFGS: 273 17:10:09 -463.379001 0.005179 BFGS: 274 17:10:10 -463.379023 0.006956 BFGS: 275 17:10:11 -463.379046 0.006867 BFGS: 276 17:10:11 -463.379062 0.005025 BFGS: 277 17:10:12 -463.379072 0.003591 BFGS: 278 17:10:13 -463.379080 0.003091 BFGS: 279 17:10:13 -463.379088 0.003795 BFGS: 280 17:10:14 -463.379094 0.002754 BFGS: 281 17:10:15 -463.379100 0.003009 BFGS: 282 17:10:16 -463.379106 0.003287 BFGS: 283 17:10:16 -463.379116 0.004791 BFGS: 284 17:10:18 -463.379129 0.005541 BFGS: 285 17:10:20 -463.379145 0.004658 BFGS: 286 17:10:23 -463.379160 0.005123 BFGS: 287 17:10:24 -463.379174 0.004541 BFGS: 288 17:10:25 -463.379190 0.005177 BFGS: 289 17:10:26 -463.379209 0.005460 BFGS: 290 17:10:28 -463.379233 0.005525 BFGS: 291 17:10:30 -463.379259 0.007438 BFGS: 292 17:10:31 -463.379289 0.007775 BFGS: 293 17:10:31 -463.379324 0.007846 BFGS: 294 17:10:32 -463.379359 0.006263 BFGS: 295 17:10:32 -463.379384 0.005051 BFGS: 296 17:10:33 -463.379401 0.004969 BFGS: 297 17:10:33 -463.379416 0.004134 BFGS: 298 17:10:34 -463.379429 0.004043 BFGS: 299 17:10:35 -463.379439 0.002783 BFGS: 300 17:10:36 -463.379445 0.003111 BFGS: 301 17:10:37 -463.379451 0.003325 BFGS: 302 17:10:37 -463.379461 0.003756 BFGS: 303 17:10:38 -463.379473 0.003734 BFGS: 304 17:10:39 -463.379484 0.002725 BFGS: 305 17:10:40 -463.379491 0.002607 BFGS: 306 17:10:40 -463.379496 0.002769 BFGS: 307 17:10:41 -463.379504 0.002692 BFGS: 308 17:10:42 -463.379513 0.003173 BFGS: 309 17:10:43 -463.379523 0.003179 BFGS: 310 17:10:43 -463.379534 0.003897 BFGS: 311 17:10:44 -463.379546 0.003897 BFGS: 312 17:10:44 -463.379562 0.004069 BFGS: 313 17:10:45 -463.379579 0.003890 BFGS: 314 17:10:46 -463.379594 0.003988 BFGS: 315 17:10:47 -463.379607 0.004168 BFGS: 316 17:10:47 -463.379620 0.004248 BFGS: 317 17:10:48 -463.379636 0.003998 BFGS: 318 17:10:49 -463.379649 0.004150 BFGS: 319 17:10:49 -463.379660 0.003898 BFGS: 320 17:10:50 -463.379671 0.003759 BFGS: 321 17:10:51 -463.379686 0.004492 BFGS: 322 17:10:51 -463.379704 0.004301 BFGS: 323 17:10:52 -463.379722 0.005524 BFGS: 324 17:10:53 -463.379738 0.005579 BFGS: 325 17:10:54 -463.379757 0.004915 BFGS: 326 17:10:54 -463.379780 0.004873 BFGS: 327 17:10:55 -463.379807 0.005984 BFGS: 328 17:10:56 -463.379833 0.006353 BFGS: 329 17:10:56 -463.379857 0.006115 BFGS: 330 17:10:57 -463.379883 0.005913 BFGS: 331 17:10:58 -463.379910 0.006228 BFGS: 332 17:10:59 -463.379931 0.005375 BFGS: 333 17:11:00 -463.379945 0.004122 BFGS: 334 17:11:00 -463.379956 0.003716 BFGS: 335 17:11:01 -463.379969 0.003306 BFGS: 336 17:11:02 -463.379982 0.003635 BFGS: 337 17:11:03 -463.379992 0.003336 BFGS: 338 17:11:04 -463.380001 0.003446 BFGS: 339 17:11:04 -463.380011 0.003205 BFGS: 340 17:11:05 -463.380024 0.003938 BFGS: 341 17:11:06 -463.380036 0.003498 BFGS: 342 17:11:07 -463.380045 0.003086 BFGS: 343 17:11:07 -463.380051 0.002461 BFGS: 344 17:11:08 -463.380056 0.001864 BFGS: 345 17:11:09 -463.380061 0.002774 BFGS: 346 17:11:10 -463.380065 0.002889 BFGS: 347 17:11:10 -463.380069 0.002896 BFGS: 348 17:11:11 -463.380077 0.002758 BFGS: 349 17:11:12 -463.380090 0.003625 BFGS: 350 17:11:14 -463.380110 0.005392 BFGS: 351 17:11:15 -463.380139 0.007142 BFGS: 352 17:11:16 -463.380179 0.009097 BFGS: 353 17:11:19 -463.380240 0.011856 BFGS: 354 17:11:20 -463.380333 0.013021 BFGS: 355 17:11:23 -463.380449 0.011057 BFGS: 356 17:11:25 -463.380556 0.010004 BFGS: 357 17:11:28 -463.380633 0.009962 BFGS: 358 17:11:32 -463.380691 0.009654 BFGS: 359 17:11:36 -463.380763 0.008249 BFGS: 360 17:11:39 -463.380844 0.008825 BFGS: 361 17:11:43 -463.380918 0.008920 BFGS: 362 17:11:46 -463.380976 0.009501 BFGS: 363 17:11:50 -463.381032 0.009639 BFGS: 364 17:11:55 -463.381090 0.007211 BFGS: 365 17:11:57 -463.381135 0.005221 BFGS: 366 17:11:58 -463.381158 0.004802 BFGS: 367 17:11:59 -463.381171 0.004444 BFGS: 368 17:12:01 -463.381184 0.003960 BFGS: 369 17:12:02 -463.381204 0.004474 BFGS: 370 17:12:04 -463.381231 0.006642 BFGS: 371 17:12:06 -463.381270 0.008727 BFGS: 372 17:12:08 -463.381335 0.010475 BFGS: 373 17:12:09 -463.381445 0.012419 BFGS: 374 17:12:12 -463.381568 0.013150 BFGS: 375 17:12:14 -463.381703 0.013003 BFGS: 376 17:12:16 -463.381841 0.013229 BFGS: 377 17:12:18 -463.381973 0.013121 BFGS: 378 17:12:21 -463.382091 0.012697 BFGS: 379 17:12:23 -463.382187 0.011909 BFGS: 380 17:12:24 -463.382257 0.010591 BFGS: 381 17:12:27 -463.382300 0.008316 BFGS: 382 17:12:28 -463.382318 0.006298 BFGS: 383 17:12:28 -463.382345 0.003513 BFGS: 384 17:12:29 -463.382354 0.003200 BFGS: 385 17:12:30 -463.382360 0.003500 BFGS: 386 17:12:30 -463.382368 0.003828 BFGS: 387 17:12:31 -463.382384 0.004447 BFGS: 388 17:12:34 -463.382409 0.006031 BFGS: 389 17:12:34 -463.382448 0.008356 BFGS: 390 17:12:35 -463.382500 0.009678 BFGS: 391 17:12:35 -463.382558 0.008608 BFGS: 392 17:12:36 -463.382609 0.005934 BFGS: 393 17:12:37 -463.382639 0.003755 BFGS: 394 17:12:37 -463.382651 0.002407 BFGS: 395 17:12:38 -463.382654 0.001925 BFGS: 396 17:12:38 -463.382657 0.001493 BFGS: 397 17:12:39 -463.382658 0.000952 BFGS: 398 17:12:40 -463.382659 0.000904 BFGS: 399 17:12:41 -463.382660 0.000761 BFGS: 400 17:12:42 -463.382660 0.000834 BFGS: 401 17:12:44 -463.382661 0.000944 BFGS: 402 17:12:49 -463.382662 0.001161 BFGS: 403 17:12:51 -463.382664 0.001418 BFGS: 404 17:12:53 -463.382669 0.002508 BFGS: 405 17:12:53 -463.382676 0.003702 BFGS: 406 17:12:55 -463.382685 0.004160 BFGS: 407 17:12:59 -463.382691 0.003311 BFGS: 408 17:13:03 -463.382695 0.001776 BFGS: 409 17:13:05 -463.382697 0.001164 BFGS: 410 17:13:08 -463.382698 0.000840 BFGS: 411 17:13:10 -463.382698 0.000662 BFGS: 412 17:13:11 -463.382698 0.000601 BFGS: 413 17:13:11 -463.382698 0.000604 BFGS: 414 17:13:12 -463.382698 0.000604 BFGS: 415 17:13:13 -463.382698 0.000602 BFGS: 416 17:13:13 -463.382698 0.000602 BFGS: 417 17:13:14 -463.382698 0.000601 BFGS: 418 17:13:15 -463.382699 0.000602 BFGS: 419 17:13:16 -463.382699 0.000827 BFGS: 420 17:13:16 -463.382700 0.001373 BFGS: 421 17:13:17 -463.382701 0.002056 BFGS: 422 17:13:18 -463.382704 0.002709 BFGS: 423 17:13:18 -463.382707 0.003130 BFGS: 424 17:13:20 -463.382713 0.003184 BFGS: 425 17:13:22 -463.382723 0.003417 BFGS: 426 17:13:26 -463.382737 0.003793 BFGS: 427 17:13:29 -463.382753 0.003628 BFGS: 428 17:13:32 -463.382766 0.003455 BFGS: 429 17:13:34 -463.382773 0.002541 BFGS: 430 17:13:36 -463.382777 0.001567 BFGS: 431 17:13:38 -463.382779 0.000769 BFGS: 432 17:13:41 -463.382779 0.000449 BFGS: 433 17:13:43 -463.382779 0.000274 BFGS: 434 17:13:45 -463.382779 0.000225 BFGS: 435 17:13:45 -463.382779 0.000137 BFGS: 436 17:13:47 -463.382779 0.000121 BFGS: 437 17:13:49 -463.382779 0.000124 BFGS: 438 17:13:51 -463.382779 0.000126 BFGS: 439 17:13:52 -463.382779 0.000128 BFGS: 440 17:13:52 -463.382779 0.000129 BFGS: 441 17:13:53 -463.382779 0.000130 BFGS: 442 17:13:54 -463.382779 0.000130 BFGS: 443 17:13:55 -463.382779 0.000131 BFGS: 444 17:13:57 -463.382779 0.000164 BFGS: 445 17:13:59 -463.382779 0.000254 BFGS: 446 17:14:02 -463.382780 0.000368 BFGS: 447 17:14:05 -463.382780 0.000549 BFGS: 448 17:14:08 -463.382780 0.000749 BFGS: 449 17:14:10 -463.382780 0.000877 BFGS: 450 17:14:13 -463.382781 0.001279 BFGS: 451 17:14:16 -463.382782 0.001600 BFGS: 452 17:14:17 -463.382784 0.001644 BFGS: 453 17:14:20 -463.382785 0.001342 BFGS: 454 17:14:22 -463.382787 0.001148 BFGS: 455 17:14:25 -463.382787 0.000939 BFGS: 456 17:14:28 -463.382788 0.000552 BFGS: 457 17:14:30 -463.382788 0.000385 BFGS: 458 17:14:33 -463.382788 0.000155 BFGS: 459 17:14:36 -463.382788 0.000050 BFGS: 460 17:14:38 -463.382788 0.000040 BFGS: 461 17:14:40 -463.382788 0.000031 BFGS: 462 17:14:42 -463.382788 0.000016 BFGS: 463 17:14:44 -463.382788 0.000009 BFGS: 464 17:14:46 -463.382788 0.000004 BFGS: 465 17:14:48 -463.382788 0.000003 BFGS: 466 17:14:49 -463.382788 0.000002 BFGS: 467 17:14:50 -463.382788 0.000001 BFGS: 468 17:14:52 -463.382788 0.000001 BFGS: 469 17:14:54 -463.382788 0.000000 BFGS: 470 17:14:56 -463.382788 0.000000 BFGS: 471 17:14:58 -463.382788 0.000000 BFGS: 472 17:15:00 -463.382788 0.000000 BFGS: 473 17:15:03 -463.382788 0.000000 BFGS: 474 17:15:06 -463.382788 0.000000 BFGS: 475 17:15:08 -463.382788 0.000000 Minimization converged after 475 steps. Maximum force component: 9.14989288637959e-09 eV/Angstrom Maximum stress component: 3.1817549061974026e-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([[10.707883336585688, -9.107869486247884e-19, -0.07653705012236975], [-6.606899609197502e-19, 7.63135144230819, -3.323031580946695e-18], [-2.825870361274223, -4.326586387906149e-18, 10.364176386688658]]) forces = [[-2.88187031e-10 -8.32665154e-10 -4.71181900e-10] [ 2.88187031e-10 -8.32665154e-10 4.71181900e-10] [ 1.47365587e-10 4.91177717e-10 1.49260142e-09] [-1.47365587e-10 4.91177717e-10 -1.49260142e-09] [ 3.21834319e-10 1.76949079e-11 -2.03468686e-10] [-3.21834319e-10 1.76949079e-11 2.03468686e-10] [-2.66341542e-10 -4.88520096e-10 -5.90072542e-10] [ 2.66341542e-10 -4.88520096e-10 5.90072542e-10] [-1.19381029e-09 4.14255011e-11 1.68475039e-09] [ 1.19381029e-09 4.14255011e-11 -1.68475039e-09] [ 3.74723277e-10 -5.38309220e-10 -1.40482343e-09] [-3.74723277e-10 -5.38309220e-10 1.40482343e-09] [-1.17563142e-11 -6.71677015e-10 6.82623752e-10] [ 1.17563142e-11 -6.71677015e-10 -6.82623752e-10] [ 2.98616051e-10 1.46853004e-09 6.02592120e-10] [-2.98616051e-10 1.46853004e-09 -6.02592120e-10] [ 9.10873358e-10 -1.15864254e-09 -3.19100788e-10] [-9.10873358e-10 -1.15864254e-09 3.19100788e-10] [-1.00477313e-09 -3.23860999e-10 -7.63124194e-10] [ 1.00477313e-09 -3.23860999e-10 7.63124194e-10] [-5.53196584e-10 2.69362504e-10 5.91204884e-10] [ 5.53196584e-10 2.69362504e-10 -5.91204884e-10] [ 3.46226618e-10 5.25124595e-10 -5.88818312e-10] [-3.46226618e-10 5.25124595e-10 5.88818312e-10] [ 1.23961245e-09 8.92607242e-10 6.91191803e-10] [-1.23961245e-09 8.92607242e-10 -6.91191803e-10] [-6.43833622e-10 8.11547739e-11 -1.40981940e-10] [ 6.43833622e-10 8.11547739e-11 1.40981940e-10] [-5.79731993e-10 8.69606250e-10 3.36668772e-10] [ 5.79731993e-10 8.69606250e-10 -3.36668772e-10] [ 1.83888343e-10 1.47933951e-10 7.40309704e-11] [-1.83888343e-10 1.47933951e-10 -7.40309704e-11] [ 9.83661369e-11 1.48455379e-09 -1.46748129e-11] [-9.83661369e-11 1.48455379e-09 1.46748129e-11] [-6.64764869e-11 1.05985708e-09 6.08240093e-10] [ 6.64764869e-11 1.05985708e-09 -6.08240093e-10] [ 8.75820046e-10 -1.36576569e-09 -2.84399925e-10] [-8.75820046e-10 -1.36576569e-09 2.84399925e-10] [ 4.83843217e-09 -2.46530914e-09 -1.17988676e-09] [-4.83843217e-09 -2.46530914e-09 1.17988676e-09] [-1.96000143e-09 -8.71304852e-10 5.54332789e-10] [ 1.96000143e-09 -8.71304852e-10 -5.54332789e-10] [ 4.82392940e-09 2.53325456e-09 -3.82690091e-10] [-4.82392940e-09 2.53325456e-09 3.82690091e-10] [-3.82090303e-09 -8.01740010e-10 -3.07135063e-10] [ 3.82090303e-09 -8.01740010e-10 3.07135063e-10] [-1.42741332e-09 6.58476244e-10 -1.36481534e-09] [ 1.42741332e-09 6.58476244e-10 1.36481534e-09] [-4.18529396e-09 1.01611095e-10 -2.78808570e-10] [ 4.18529396e-09 1.01611095e-10 2.78808570e-10] [-4.59941422e-09 3.31173835e-09 -3.32239633e-09] [ 4.59941422e-09 3.31173835e-09 3.32239633e-09] [ 4.67566709e-09 -2.54499810e-09 5.71385862e-09] [-4.67566709e-09 -2.54499810e-09 -5.71385862e-09] [ 6.86106305e-10 1.18482701e-09 -3.16281949e-09] [-6.86106305e-10 1.18482701e-09 3.16281949e-09] [-1.09322398e-09 -6.27653727e-09 -4.13973224e-10] [ 1.09322398e-09 -6.27653727e-09 4.13973224e-10] [ 2.30901827e-10 -4.49707726e-10 -1.05053207e-09] [-2.30901827e-10 -4.49707726e-10 1.05053207e-09] [ 1.94047886e-09 -9.60122133e-10 -9.04431991e-10] [-1.94047886e-09 -9.60122133e-10 9.04431991e-10] [-1.41031708e-09 -6.10448775e-11 5.94532836e-10] [ 1.41031708e-09 -6.10448775e-11 -5.94532836e-10] [ 9.88513631e-12 4.35373361e-10 2.39757743e-10] [-9.88513631e-12 4.35373361e-10 -2.39757743e-10] [ 1.69298932e-09 -5.71613616e-10 -1.16156603e-09] [-1.69298932e-09 -5.71613616e-10 1.16156603e-09] [ 8.49197239e-10 -3.64492519e-10 -1.72267310e-09] [-8.49197239e-10 -3.64492519e-10 1.72267310e-09] [ 1.20574717e-09 4.94621367e-09 -7.18945815e-10] [-1.20574717e-09 4.94621367e-09 7.18945815e-10] [-8.41861868e-10 -7.36742190e-10 8.93776231e-10] [ 8.41861868e-10 -7.36742190e-10 -8.93776231e-10] [ 3.06780357e-09 8.05015569e-09 -2.86277451e-10] [-3.06780357e-09 8.05015569e-09 2.86277451e-10] [-1.88361999e-09 -1.54104903e-09 -1.04571525e-09] [ 1.88361999e-09 -1.54104903e-09 1.04571525e-09] [ 6.70776563e-09 -2.32232038e-09 1.57478650e-09] [-6.70776563e-09 -2.32232038e-09 -1.57478650e-09] [-4.88836521e-09 -2.67115078e-09 -3.09799918e-09] [ 4.88836521e-09 -2.67115078e-09 3.09799918e-09] [-1.99484407e-10 1.44200740e-09 2.56999648e-11] [ 1.99484407e-10 1.44200740e-09 -2.56999648e-11] [-3.02704410e-09 -5.85947206e-10 -6.86269506e-09] [ 3.02704410e-09 -5.85947206e-10 6.86269506e-09] [ 7.05532614e-10 4.03806667e-10 -6.50312918e-12] [-7.05532614e-10 4.03806667e-10 6.50312918e-12] [-1.30778792e-09 1.09187204e-09 -1.34961548e-10] [ 1.30778792e-09 1.09187204e-09 1.34961548e-10] [-9.82250131e-10 -8.02087524e-10 -1.26721153e-09] [ 9.82250131e-10 -8.02087524e-10 1.26721153e-09] [ 1.30804331e-10 -3.76687506e-10 -3.06567898e-10] [-1.30804331e-10 -3.76687506e-10 3.06567898e-10] [-4.54942486e-09 1.50708538e-09 -2.76085352e-09] [ 4.54942486e-09 1.50708538e-09 2.76085352e-09] [ 3.16261994e-09 1.03171105e-09 4.09666144e-09] [-3.16261994e-09 1.03171105e-09 -4.09666144e-09] [ 2.36781045e-09 -1.16303478e-09 -1.49449550e-09] [-2.36781045e-09 -1.16303478e-09 1.49449550e-09] [ 3.76255187e-09 -5.33609251e-09 3.01059469e-09] [-3.76255187e-09 -5.33609251e-09 -3.01059469e-09] [ 4.17027635e-09 7.66069764e-11 3.00205226e-09] [-4.17027635e-09 7.66069764e-11 -3.00205226e-09] [ 9.14989289e-09 2.15765453e-09 9.39974973e-10] [-9.14989289e-09 2.15765453e-09 -9.39974973e-10]] stress = [-1.26302122e-11 7.93611972e-12 -3.18175491e-11 -2.23754127e-30 -2.93864568e-11 -1.10476086e-30] energy per atom = -4.3715357367497205 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0