element(s): ['N'] AFLOW prototype label: A_hR16_167_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['10.142266', '1.350768', '0.040610934', '0.22669274', '0.058986122', '0.54148134'] Parameter values for parameter set 1: ['9.8145673', '1.3690471', '0.95856322', '0.93964842', '0.77302193', '0.45675368'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0. 0. 0.04061093] [0.95097267 0.73423873 0.27572007]] spacegroup = 167 cell = [[10.1423, 0, 0], [-5.07115, 8.7834894528029, 0], [0, 0, 13.6998]] ========================================= Step Time Energy fmax BFGS: 0 10:51:23 -197.838225 2.716385 BFGS: 1 10:51:23 -190.116647 11.311376 BFGS: 2 10:51:24 -198.369468 0.208441 BFGS: 3 10:51:24 -198.372351 0.054936 BFGS: 4 10:51:25 -198.372014 0.129012 BFGS: 5 10:51:25 -198.372587 0.050248 BFGS: 6 10:51:26 -198.372781 0.051484 BFGS: 7 10:51:26 -198.374764 0.169300 BFGS: 8 10:51:27 -198.378533 0.338047 BFGS: 9 10:51:27 -198.383524 0.458657 BFGS: 10 10:51:28 -198.388937 0.538322 BFGS: 11 10:51:28 -198.394697 0.596569 BFGS: 12 10:51:28 -198.400714 0.641954 BFGS: 13 10:51:29 -198.406928 0.678828 BFGS: 14 10:51:29 -198.413294 0.709663 BFGS: 15 10:51:30 -198.419782 0.735992 BFGS: 16 10:51:30 -198.426371 0.758822 BFGS: 17 10:51:31 -198.433042 0.778855 BFGS: 18 10:51:31 -198.439784 0.796593 BFGS: 19 10:51:31 -198.446585 0.812415 BFGS: 20 10:51:32 -198.453437 0.826606 BFGS: 21 10:51:32 -198.460333 0.839393 BFGS: 22 10:51:33 -198.467268 0.850955 BFGS: 23 10:51:33 -198.474235 0.861437 BFGS: 24 10:51:33 -198.481231 0.870957 BFGS: 25 10:51:34 -198.488250 0.879615 BFGS: 26 10:51:34 -198.495291 0.887493 BFGS: 27 10:51:35 -198.502349 0.894660 BFGS: 28 10:51:35 -198.509422 0.901176 BFGS: 29 10:51:36 -198.516506 0.907090 BFGS: 30 10:51:36 -198.523600 0.912446 BFGS: 31 10:51:37 -198.530701 0.917281 BFGS: 32 10:51:37 -198.537807 0.921627 BFGS: 33 10:51:38 -198.544916 0.925513 BFGS: 34 10:51:38 -198.552026 0.928961 BFGS: 35 10:51:38 -198.559135 0.931993 BFGS: 36 10:51:39 -198.566242 0.934628 BFGS: 37 10:51:39 -198.573344 0.936881 BFGS: 38 10:51:40 -198.580441 0.938767 BFGS: 39 10:51:40 -198.587529 0.940297 BFGS: 40 10:51:40 -198.594609 0.941483 BFGS: 41 10:51:41 -198.601678 0.942333 BFGS: 42 10:51:41 -198.608734 0.942856 BFGS: 43 10:51:42 -198.615777 0.943059 BFGS: 44 10:51:42 -198.622805 0.942947 BFGS: 45 10:51:43 -198.629815 0.942527 BFGS: 46 10:51:43 -198.636808 0.941802 BFGS: 47 10:51:44 -198.643780 0.940777 BFGS: 48 10:51:44 -198.650732 0.939455 BFGS: 49 10:51:44 -198.657660 0.937838 BFGS: 50 10:51:45 -198.664564 0.935928 BFGS: 51 10:51:45 -198.671442 0.933728 BFGS: 52 10:51:46 -198.678293 0.931239 BFGS: 53 10:51:46 -198.685114 0.928461 BFGS: 54 10:51:47 -198.691905 0.925395 BFGS: 55 10:51:47 -198.698664 0.922042 BFGS: 56 10:51:47 -198.705389 0.918402 BFGS: 57 10:51:48 -198.712078 0.914473 BFGS: 58 10:51:48 -198.718729 0.910256 BFGS: 59 10:51:49 -198.725342 0.905750 BFGS: 60 10:51:49 -198.731914 0.900953 BFGS: 61 10:51:50 -198.738444 0.895864 BFGS: 62 10:51:50 -198.744929 0.890482 BFGS: 63 10:51:51 -198.751367 0.884804 BFGS: 64 10:51:51 -198.757758 0.878829 BFGS: 65 10:51:52 -198.764099 0.872553 BFGS: 66 10:51:52 -198.770388 0.865975 BFGS: 67 10:51:53 -198.776623 0.859092 BFGS: 68 10:51:53 -198.782802 0.851901 BFGS: 69 10:51:54 -198.788923 0.844398 BFGS: 70 10:51:54 -198.794984 0.836580 BFGS: 71 10:51:55 -198.800982 0.828443 BFGS: 72 10:51:55 -198.806916 0.819983 BFGS: 73 10:51:55 -198.812784 0.811195 BFGS: 74 10:51:56 -198.818582 0.802076 BFGS: 75 10:51:56 -198.824310 0.792620 BFGS: 76 10:51:57 -198.829963 0.782822 BFGS: 77 10:51:57 -198.835541 0.772677 BFGS: 78 10:51:57 -198.841040 0.762179 BFGS: 79 10:51:58 -198.846458 0.751321 BFGS: 80 10:51:58 -198.851792 0.740097 BFGS: 81 10:51:59 -198.857040 0.728501 BFGS: 82 10:51:59 -198.862199 0.716524 BFGS: 83 10:51:59 -198.867267 0.704160 BFGS: 84 10:52:00 -198.872239 0.691400 BFGS: 85 10:52:00 -198.877114 0.678236 BFGS: 86 10:52:01 -198.881889 0.664657 BFGS: 87 10:52:01 -198.886560 0.650655 BFGS: 88 10:52:02 -198.891124 0.636219 BFGS: 89 10:52:02 -198.895578 0.621337 BFGS: 90 10:52:02 -198.899920 0.605999 BFGS: 91 10:52:03 -198.904144 0.590191 BFGS: 92 10:52:03 -198.908249 0.573899 BFGS: 93 10:52:04 -198.912230 0.557109 BFGS: 94 10:52:04 -198.916084 0.539805 BFGS: 95 10:52:05 -198.919807 0.521969 BFGS: 96 10:52:05 -198.923396 0.503584 BFGS: 97 10:52:06 -198.926845 0.484628 BFGS: 98 10:52:06 -198.930151 0.465079 BFGS: 99 10:52:06 -198.933310 0.444913 BFGS: 100 10:52:07 -198.936318 0.424100 BFGS: 101 10:52:07 -198.939169 0.402611 BFGS: 102 10:52:08 -198.941929 0.381994 BFGS: 103 10:52:08 -198.944526 0.361741 BFGS: 104 10:52:09 -198.946965 0.340772 BFGS: 105 10:52:09 -198.949243 0.319130 BFGS: 106 10:52:10 -198.951356 0.296783 BFGS: 107 10:52:10 -198.953297 0.273684 BFGS: 108 10:52:11 -198.955064 0.249775 BFGS: 109 10:52:11 -198.956652 0.224986 BFGS: 110 10:52:12 -198.958054 0.199227 BFGS: 111 10:52:13 -198.959267 0.172379 BFGS: 112 10:52:13 -198.960285 0.144272 BFGS: 113 10:52:14 -198.961101 0.114656 BFGS: 114 10:52:14 -198.961712 0.083108 BFGS: 115 10:52:15 -198.962111 0.048781 BFGS: 116 10:52:15 -198.962298 0.010060 BFGS: 117 10:52:16 -198.962346 0.009368 BFGS: 118 10:52:17 -198.962603 0.055778 BFGS: 119 10:52:17 -198.962869 0.100367 BFGS: 120 10:52:18 -198.963189 0.133809 BFGS: 121 10:52:18 -198.963473 0.137803 BFGS: 122 10:52:19 -198.963891 0.123169 BFGS: 123 10:52:20 -198.964606 0.093525 BFGS: 124 10:52:21 -198.965993 0.042753 BFGS: 125 10:52:21 -198.967926 0.021413 BFGS: 126 10:52:22 -198.968712 0.031291 BFGS: 127 10:52:23 -198.969206 0.027263 BFGS: 128 10:52:24 -198.969505 0.017162 BFGS: 129 10:52:25 -198.969616 0.004645 BFGS: 130 10:52:26 -198.969618 0.004150 BFGS: 131 10:52:27 -198.969618 0.003910 BFGS: 132 10:52:28 -198.969620 0.003523 BFGS: 133 10:52:28 -198.969624 0.003374 BFGS: 134 10:52:29 -198.969634 0.006056 BFGS: 135 10:52:30 -198.969659 0.010492 BFGS: 136 10:52:31 -198.969722 0.018140 BFGS: 137 10:52:32 -198.969858 0.031255 BFGS: 138 10:52:33 -198.970069 0.044046 BFGS: 139 10:52:34 -198.970314 0.048352 BFGS: 140 10:52:35 -198.970591 0.044846 BFGS: 141 10:52:36 -198.970854 0.037204 BFGS: 142 10:52:36 -198.971068 0.031113 BFGS: 143 10:52:37 -198.971245 0.026595 BFGS: 144 10:52:38 -198.971397 0.022566 BFGS: 145 10:52:39 -198.971530 0.019247 BFGS: 146 10:52:39 -198.971649 0.015679 BFGS: 147 10:52:40 -198.971753 0.014000 BFGS: 148 10:52:41 -198.971854 0.005983 BFGS: 149 10:52:42 -198.971909 0.019684 BFGS: 150 10:52:42 -198.971988 0.015151 BFGS: 151 10:52:43 -198.972060 0.006227 BFGS: 152 10:52:44 -198.972096 0.009605 BFGS: 153 10:52:45 -198.972131 0.006817 BFGS: 154 10:52:45 -198.972135 0.006411 BFGS: 155 10:52:46 -198.972141 0.004659 BFGS: 156 10:52:47 -198.972145 0.004533 BFGS: 157 10:52:47 -198.972153 0.005477 BFGS: 158 10:52:48 -198.972158 0.005673 BFGS: 159 10:52:48 -198.972171 0.007078 BFGS: 160 10:52:49 -198.972193 0.008152 BFGS: 161 10:52:50 -198.972225 0.009893 BFGS: 162 10:52:50 -198.972263 0.009689 BFGS: 163 10:52:51 -198.972314 0.014823 BFGS: 164 10:52:52 -198.972353 0.009948 BFGS: 165 10:52:52 -198.972404 0.009815 BFGS: 166 10:52:53 -198.972462 0.010756 BFGS: 167 10:52:53 -198.972523 0.011824 BFGS: 168 10:52:54 -198.972587 0.013067 BFGS: 169 10:52:54 -198.972651 0.014214 BFGS: 170 10:52:55 -198.972716 0.015602 BFGS: 171 10:52:56 -198.972779 0.016472 BFGS: 172 10:52:56 -198.972844 0.018852 BFGS: 173 10:52:57 -198.972900 0.017018 BFGS: 174 10:52:58 -198.972972 0.026901 BFGS: 175 10:52:58 -198.973022 0.023873 BFGS: 176 10:52:59 -198.973081 0.025494 BFGS: 177 10:52:59 -198.973148 0.025973 BFGS: 178 10:53:00 -198.973233 0.027329 BFGS: 179 10:53:01 -198.973358 0.028342 BFGS: 180 10:53:01 -198.973592 0.025998 BFGS: 181 10:53:02 -198.973536 0.081818 BFGS: 182 10:53:02 -198.973887 0.017612 BFGS: 183 10:53:03 -198.974051 0.009618 BFGS: 184 10:53:04 -198.974167 0.011949 BFGS: 185 10:53:04 -198.974225 0.023393 BFGS: 186 10:53:05 -198.974270 0.026600 BFGS: 187 10:53:06 -198.974316 0.024049 BFGS: 188 10:53:06 -198.974358 0.019027 BFGS: 189 10:53:07 -198.974397 0.014522 BFGS: 190 10:53:07 -198.974434 0.010423 BFGS: 191 10:53:08 -198.974468 0.005373 BFGS: 192 10:53:08 -198.974483 0.001997 BFGS: 193 10:53:09 -198.974486 0.000473 BFGS: 194 10:53:10 -198.974486 0.000372 BFGS: 195 10:53:10 -198.974486 0.000827 BFGS: 196 10:53:11 -198.974486 0.000016 BFGS: 197 10:53:12 -198.974486 0.000004 BFGS: 198 10:53:12 -198.974486 0.000003 BFGS: 199 10:53:13 -198.974486 0.000001 BFGS: 200 10:53:14 -198.974486 0.000001 BFGS: 201 10:53:15 -198.974486 0.000000 BFGS: 202 10:53:16 -198.974486 0.000000 Minimization converged after 202 steps. Maximum force component: 6.532756453803599e-09 eV/Angstrom Maximum stress component: 3.956609778731159e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 1.75738045e-32 4.31674451e-02] [1.00000000e+00 0.00000000e+00 4.56832555e-01] [6.66666667e-01 3.33333333e-01 3.76500778e-01] [6.66666667e-01 3.33333333e-01 7.90165888e-01] [3.33333333e-01 6.66666667e-01 7.09834112e-01] [3.33333333e-01 6.66666667e-01 1.23499222e-01] [0.00000000e+00 1.01119085e-16 9.56832555e-01] [3.88342398e-17 1.01119085e-16 5.43167445e-01] [6.66666667e-01 3.33333333e-01 2.90165888e-01] [6.66666667e-01 3.33333333e-01 8.76500778e-01] [3.33333333e-01 6.66666667e-01 6.23499222e-01] [3.33333333e-01 6.66666667e-01 2.09834112e-01] [9.54287171e-01 7.37136871e-01 2.83281581e-01] [2.62863129e-01 2.17150300e-01 2.83281581e-01] [7.82849700e-01 4.57128290e-02 2.83281581e-01] [7.37136871e-01 9.54287171e-01 2.16718419e-01] [2.17150300e-01 2.62863129e-01 2.16718419e-01] [4.57128290e-02 7.82849700e-01 2.16718419e-01] [6.20953838e-01 7.04702041e-02 6.16614914e-01] [9.29529796e-01 5.50483634e-01 6.16614914e-01] [4.49516366e-01 3.79046162e-01 6.16614914e-01] [4.03803537e-01 2.87620504e-01 5.50051752e-01] [8.83816967e-01 5.96196463e-01 5.50051752e-01] [7.12379496e-01 1.16183033e-01 5.50051752e-01] [2.87620504e-01 4.03803537e-01 9.49948248e-01] [5.96196463e-01 8.83816967e-01 9.49948248e-01] [1.16183033e-01 7.12379496e-01 9.49948248e-01] [7.04702041e-02 6.20953838e-01 8.83385086e-01] [5.50483634e-01 9.29529796e-01 8.83385086e-01] [3.79046162e-01 4.49516366e-01 8.83385086e-01] [4.57128290e-02 2.62863129e-01 7.16718419e-01] [7.37136871e-01 7.82849700e-01 7.16718419e-01] [2.17150300e-01 9.54287171e-01 7.16718419e-01] [2.62863129e-01 4.57128290e-02 7.83281581e-01] [7.82849700e-01 7.37136871e-01 7.83281581e-01] [9.54287171e-01 2.17150300e-01 7.83281581e-01] [7.12379496e-01 5.96196463e-01 5.00517522e-02] [4.03803537e-01 1.16183033e-01 5.00517522e-02] [8.83816967e-01 2.87620504e-01 5.00517522e-02] [9.29529796e-01 3.79046162e-01 1.16614914e-01] [4.49516366e-01 7.04702041e-02 1.16614914e-01] [6.20953838e-01 5.50483634e-01 1.16614914e-01] [3.79046162e-01 9.29529796e-01 3.83385086e-01] [7.04702041e-02 4.49516366e-01 3.83385086e-01] [5.50483634e-01 6.20953838e-01 3.83385086e-01] [5.96196463e-01 7.12379496e-01 4.49948248e-01] [1.16183033e-01 4.03803537e-01 4.49948248e-01] [2.87620504e-01 8.83816967e-01 4.49948248e-01]] cellpar = Cell([[8.820347890781157, -3.143676429295154e-17, -3.3985935229375163e-32], [-4.410173945390579, 7.638645343632928, -1.9763201112332586e-32], [-4.1805863464536125e-32, 4.2158101883571155e-31, 12.697756613345593]]) forces = [[ 1.50998865e-33 -2.61537725e-33 -6.53275645e-09] [-6.03995455e-33 -1.04615079e-32 6.53275645e-09] [ 2.15083288e-41 -2.16895488e-40 -6.53275645e-09] [-9.05993182e-33 -5.23075385e-33 6.53275645e-09] [ 2.15083288e-41 -2.16895488e-40 -6.53275645e-09] [-2.41598182e-32 2.16895488e-40 6.53275645e-09] [-6.03995455e-33 1.04615083e-32 6.53275645e-09] [-1.20799090e-32 -2.16895488e-40 -6.53275645e-09] [-6.03995455e-33 1.04615083e-32 6.53275645e-09] [ 1.20799091e-32 -2.16895488e-40 -6.53275645e-09] [-1.20799091e-32 1.56922624e-32 6.53275645e-09] [ 1.81198636e-32 -2.16895488e-40 -6.53275645e-09] [-4.00917576e-10 -2.62394998e-10 5.60864566e-10] [ 4.27699522e-10 -2.16007306e-10 5.60864566e-10] [-2.67819461e-11 4.78402304e-10 5.60864566e-10] [-2.67819461e-11 -4.78402304e-10 -5.60864566e-10] [-4.00917576e-10 2.62394998e-10 -5.60864566e-10] [ 4.27699522e-10 2.16007306e-10 -5.60864566e-10] [-4.00917576e-10 -2.62394998e-10 5.60864566e-10] [ 4.27699522e-10 -2.16007306e-10 5.60864566e-10] [-2.67819461e-11 4.78402304e-10 5.60864566e-10] [-2.67819461e-11 -4.78402304e-10 -5.60864566e-10] [-4.00917576e-10 2.62394998e-10 -5.60864566e-10] [ 4.27699522e-10 2.16007306e-10 -5.60864566e-10] [-4.00917576e-10 -2.62394998e-10 5.60864566e-10] [ 4.27699522e-10 -2.16007306e-10 5.60864566e-10] [-2.67819461e-11 4.78402304e-10 5.60864566e-10] [-2.67819461e-11 -4.78402304e-10 -5.60864566e-10] [-4.00917576e-10 2.62394998e-10 -5.60864566e-10] [ 4.27699522e-10 2.16007306e-10 -5.60864566e-10] [ 4.00917576e-10 2.62394998e-10 -5.60864566e-10] [-4.27699522e-10 2.16007306e-10 -5.60864566e-10] [ 2.67819461e-11 -4.78402304e-10 -5.60864566e-10] [ 2.67819461e-11 4.78402304e-10 5.60864566e-10] [ 4.00917576e-10 -2.62394998e-10 5.60864566e-10] [-4.27699522e-10 -2.16007306e-10 5.60864566e-10] [ 4.00917576e-10 2.62394998e-10 -5.60864566e-10] [-4.27699522e-10 2.16007306e-10 -5.60864566e-10] [ 2.67819461e-11 -4.78402304e-10 -5.60864566e-10] [ 2.67819461e-11 4.78402304e-10 5.60864566e-10] [ 4.00917576e-10 -2.62394998e-10 5.60864566e-10] [-4.27699522e-10 -2.16007306e-10 5.60864566e-10] [ 4.00917576e-10 2.62394998e-10 -5.60864566e-10] [-4.27699522e-10 2.16007306e-10 -5.60864566e-10] [ 2.67819461e-11 -4.78402304e-10 -5.60864566e-10] [ 2.67819461e-11 4.78402304e-10 5.60864566e-10] [ 4.00917576e-10 -2.62394998e-10 5.60864566e-10] [-4.27699522e-10 -2.16007306e-10 5.60864566e-10]] stress = [ 1.64571713e-12 1.64571713e-12 3.95660978e-11 -9.03679803e-34 2.35203406e-42 -8.44894193e-28] energy per atom = -4.057203499659821 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0. 0. 0.95856322] [0.73361234 0.95011941 0.72314134]] spacegroup = 167 cell = [[9.8146, 0, 0], [-4.9073, 8.4996929279828, 0], [0, 0, 13.4366]] ========================================= Step Time Energy fmax BFGS: 0 10:53:54 -197.993639 2.841965 BFGS: 1 10:53:54 -189.557214 11.842946 BFGS: 2 10:53:55 -198.574916 0.220622 BFGS: 3 10:53:56 -198.578109 0.051784 BFGS: 4 10:53:56 -198.577778 0.127723 BFGS: 5 10:53:57 -198.578321 0.047353 BFGS: 6 10:53:57 -198.578489 0.048428 BFGS: 7 10:53:58 -198.580351 0.161568 BFGS: 8 10:53:58 -198.583825 0.321205 BFGS: 9 10:53:59 -198.588552 0.438070 BFGS: 10 10:54:00 -198.593667 0.513644 BFGS: 11 10:54:00 -198.599114 0.567264 BFGS: 12 10:54:01 -198.604813 0.607452 BFGS: 13 10:54:01 -198.610705 0.638591 BFGS: 14 10:54:02 -198.616748 0.663205 BFGS: 15 10:54:02 -198.622911 0.682880 BFGS: 16 10:54:03 -198.629169 0.698676 BFGS: 17 10:54:04 -198.635504 0.711340 BFGS: 18 10:54:04 -198.641902 0.721417 BFGS: 19 10:54:05 -198.648348 0.729319 BFGS: 20 10:54:05 -198.654833 0.735362 BFGS: 21 10:54:06 -198.661348 0.739797 BFGS: 22 10:54:07 -198.667883 0.742826 BFGS: 23 10:54:07 -198.674434 0.744612 BFGS: 24 10:54:08 -198.680992 0.745290 BFGS: 25 10:54:08 -198.687552 0.744974 BFGS: 26 10:54:09 -198.694109 0.743759 BFGS: 27 10:54:10 -198.700658 0.741726 BFGS: 28 10:54:10 -198.707194 0.738945 BFGS: 29 10:54:11 -198.713713 0.735477 BFGS: 30 10:54:11 -198.720211 0.731376 BFGS: 31 10:54:12 -198.726684 0.726688 BFGS: 32 10:54:12 -198.733128 0.721456 BFGS: 33 10:54:13 -198.739539 0.715715 BFGS: 34 10:54:13 -198.745914 0.709501 BFGS: 35 10:54:14 -198.752250 0.702842 BFGS: 36 10:54:15 -198.758543 0.695765 BFGS: 37 10:54:15 -198.764789 0.688297 BFGS: 38 10:54:16 -198.770986 0.680458 BFGS: 39 10:54:16 -198.777131 0.672269 BFGS: 40 10:54:17 -198.783219 0.663749 BFGS: 41 10:54:17 -198.789249 0.654914 BFGS: 42 10:54:18 -198.795218 0.645779 BFGS: 43 10:54:18 -198.801121 0.636358 BFGS: 44 10:54:19 -198.806957 0.626664 BFGS: 45 10:54:19 -198.812722 0.616707 BFGS: 46 10:54:20 -198.818413 0.606497 BFGS: 47 10:54:20 -198.824029 0.596044 BFGS: 48 10:54:21 -198.829565 0.585353 BFGS: 49 10:54:21 -198.835019 0.574433 BFGS: 50 10:54:22 -198.840389 0.563289 BFGS: 51 10:54:22 -198.845671 0.551925 BFGS: 52 10:54:23 -198.850862 0.540346 BFGS: 53 10:54:23 -198.855961 0.528554 BFGS: 54 10:54:24 -198.860963 0.516551 BFGS: 55 10:54:24 -198.865867 0.504341 BFGS: 56 10:54:25 -198.870670 0.491922 BFGS: 57 10:54:26 -198.875368 0.479296 BFGS: 58 10:54:26 -198.879959 0.466461 BFGS: 59 10:54:27 -198.884440 0.453418 BFGS: 60 10:54:27 -198.888808 0.440164 BFGS: 61 10:54:28 -198.893060 0.426696 BFGS: 62 10:54:28 -198.897194 0.413013 BFGS: 63 10:54:29 -198.901207 0.399111 BFGS: 64 10:54:29 -198.905094 0.384985 BFGS: 65 10:54:30 -198.908854 0.370632 BFGS: 66 10:54:30 -198.912484 0.356046 BFGS: 67 10:54:31 -198.915980 0.341221 BFGS: 68 10:54:31 -198.919339 0.326151 BFGS: 69 10:54:31 -198.922558 0.310828 BFGS: 70 10:54:32 -198.925634 0.295246 BFGS: 71 10:54:32 -198.928564 0.279394 BFGS: 72 10:54:33 -198.931344 0.263263 BFGS: 73 10:54:33 -198.933986 0.248363 BFGS: 74 10:54:34 -198.936514 0.234908 BFGS: 75 10:54:34 -198.938912 0.221893 BFGS: 76 10:54:35 -198.941173 0.208262 BFGS: 77 10:54:36 -198.943293 0.193991 BFGS: 78 10:54:36 -198.945267 0.179135 BFGS: 79 10:54:37 -198.947090 0.163741 BFGS: 80 10:54:37 -198.948759 0.147843 BFGS: 81 10:54:38 -198.950270 0.131464 BFGS: 82 10:54:38 -198.951622 0.114611 BFGS: 83 10:54:39 -198.952810 0.097282 BFGS: 84 10:54:39 -198.953833 0.079457 BFGS: 85 10:54:40 -198.954689 0.061098 BFGS: 86 10:54:40 -198.955377 0.042137 BFGS: 87 10:54:41 -198.955899 0.022454 BFGS: 88 10:54:41 -198.956259 0.010913 BFGS: 89 10:54:42 -198.956471 0.020301 BFGS: 90 10:54:42 -198.956577 0.034931 BFGS: 91 10:54:43 -198.956765 0.053367 BFGS: 92 10:54:43 -198.957291 0.089309 BFGS: 93 10:54:44 -198.958240 0.131510 BFGS: 94 10:54:44 -198.959983 0.181007 BFGS: 95 10:54:45 -198.963326 0.239924 BFGS: 96 10:54:46 -198.968171 0.265596 BFGS: 97 10:54:46 -198.969496 0.194712 BFGS: 98 10:54:47 -198.970324 0.113150 BFGS: 99 10:54:47 -198.970687 0.040273 BFGS: 100 10:54:48 -198.970730 0.011803 BFGS: 101 10:54:49 -198.970739 0.007482 BFGS: 102 10:54:49 -198.970749 0.002565 BFGS: 103 10:54:50 -198.970752 0.002508 BFGS: 104 10:54:50 -198.970756 0.002816 BFGS: 105 10:54:51 -198.970761 0.003275 BFGS: 106 10:54:51 -198.970776 0.007317 BFGS: 107 10:54:52 -198.970810 0.013513 BFGS: 108 10:54:52 -198.970897 0.023015 BFGS: 109 10:54:53 -198.971087 0.034578 BFGS: 110 10:54:54 -198.971379 0.041406 BFGS: 111 10:54:54 -198.971671 0.032681 BFGS: 112 10:54:55 -198.971849 0.005642 BFGS: 113 10:54:56 -198.971863 0.003892 BFGS: 114 10:54:56 -198.971864 0.002873 BFGS: 115 10:54:57 -198.971865 0.002845 BFGS: 116 10:54:58 -198.971866 0.003117 BFGS: 117 10:54:58 -198.971867 0.003280 BFGS: 118 10:54:59 -198.971867 0.003403 BFGS: 119 10:54:59 -198.971870 0.003638 BFGS: 120 10:55:00 -198.971878 0.003977 BFGS: 121 10:55:01 -198.971896 0.005281 BFGS: 122 10:55:01 -198.971944 0.009045 BFGS: 123 10:55:02 -198.972061 0.015286 BFGS: 124 10:55:02 -198.972205 0.019236 BFGS: 125 10:55:03 -198.972366 0.020662 BFGS: 126 10:55:04 -198.972542 0.019782 BFGS: 127 10:55:04 -198.972725 0.016975 BFGS: 128 10:55:05 -198.972905 0.013285 BFGS: 129 10:55:06 -198.973074 0.009775 BFGS: 130 10:55:06 -198.973231 0.006849 BFGS: 131 10:55:07 -198.973379 0.004360 BFGS: 132 10:55:07 -198.973517 0.003120 BFGS: 133 10:55:08 -198.973644 0.002535 BFGS: 134 10:55:09 -198.973762 0.001977 BFGS: 135 10:55:09 -198.973870 0.003141 BFGS: 136 10:55:10 -198.973968 0.004562 BFGS: 137 10:55:11 -198.974055 0.005618 BFGS: 138 10:55:11 -198.974132 0.007475 BFGS: 139 10:55:12 -198.974197 0.005055 BFGS: 140 10:55:12 -198.974251 0.016552 BFGS: 141 10:55:13 -198.974297 0.014054 BFGS: 142 10:55:14 -198.974332 0.013836 BFGS: 143 10:55:14 -198.974359 0.012399 BFGS: 144 10:55:15 -198.974378 0.011577 BFGS: 145 10:55:16 -198.974395 0.009005 BFGS: 146 10:55:17 -198.974413 0.008900 BFGS: 147 10:55:17 -198.974449 0.002400 BFGS: 148 10:55:18 -198.974464 0.015114 BFGS: 149 10:55:18 -198.974483 0.006028 BFGS: 150 10:55:19 -198.974486 0.000489 BFGS: 151 10:55:20 -198.974486 0.000201 BFGS: 152 10:55:20 -198.974486 0.000125 BFGS: 153 10:55:21 -198.974486 0.000034 BFGS: 154 10:55:22 -198.974486 0.000002 BFGS: 155 10:55:22 -198.974486 0.000007 BFGS: 156 10:55:23 -198.974486 0.000003 BFGS: 157 10:55:24 -198.974486 0.000001 BFGS: 158 10:55:24 -198.974486 0.000000 BFGS: 159 10:55:25 -198.974486 0.000000 Minimization converged after 159 steps. Maximum force component: 2.565037837910671e-10 eV/Angstrom Maximum stress component: 4.086372405471751e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[4.32995099e-18 8.65990197e-18 9.56832555e-01] [4.04180308e-17 9.58354518e-17 5.43167445e-01] [6.66666667e-01 3.33333333e-01 2.90165888e-01] [6.66666667e-01 3.33333333e-01 8.76500778e-01] [3.33333333e-01 6.66666667e-01 6.23499222e-01] [3.33333333e-01 6.66666667e-01 2.09834112e-01] [1.79897864e-16 3.04826159e-16 4.31674451e-02] [1.43809785e-16 2.17650610e-16 4.56832555e-01] [6.66666667e-01 3.33333333e-01 3.76500778e-01] [6.66666667e-01 3.33333333e-01 7.90165888e-01] [3.33333333e-01 6.66666667e-01 7.09834112e-01] [3.33333333e-01 6.66666667e-01 1.23499222e-01] [7.37136871e-01 9.54287171e-01 7.16718419e-01] [4.57128289e-02 7.82849700e-01 7.16718419e-01] [2.17150300e-01 2.62863129e-01 7.16718419e-01] [9.54287171e-01 7.37136871e-01 7.83281581e-01] [7.82849700e-01 4.57128289e-02 7.83281581e-01] [2.62863129e-01 2.17150300e-01 7.83281581e-01] [4.03803537e-01 2.87620504e-01 5.00517522e-02] [7.12379496e-01 1.16183033e-01 5.00517522e-02] [8.83816967e-01 5.96196463e-01 5.00517522e-02] [6.20953838e-01 7.04702041e-02 1.16614915e-01] [4.49516366e-01 3.79046162e-01 1.16614915e-01] [9.29529796e-01 5.50483634e-01 1.16614915e-01] [7.04702041e-02 6.20953838e-01 3.83385085e-01] [3.79046162e-01 4.49516366e-01 3.83385085e-01] [5.50483634e-01 9.29529796e-01 3.83385085e-01] [2.87620504e-01 4.03803537e-01 4.49948248e-01] [1.16183033e-01 7.12379496e-01 4.49948248e-01] [5.96196463e-01 8.83816967e-01 4.49948248e-01] [2.62863129e-01 4.57128289e-02 2.83281581e-01] [9.54287171e-01 2.17150300e-01 2.83281581e-01] [7.82849700e-01 7.37136871e-01 2.83281581e-01] [4.57128289e-02 2.62863129e-01 2.16718419e-01] [2.17150300e-01 9.54287171e-01 2.16718419e-01] [7.37136871e-01 7.82849700e-01 2.16718419e-01] [9.29529796e-01 3.79046162e-01 6.16614915e-01] [6.20953838e-01 5.50483634e-01 6.16614915e-01] [4.49516366e-01 7.04702041e-02 6.16614915e-01] [7.12379496e-01 5.96196463e-01 5.50051752e-01] [8.83816967e-01 2.87620504e-01 5.50051752e-01] [4.03803537e-01 1.16183033e-01 5.50051752e-01] [5.96196463e-01 7.12379496e-01 9.49948248e-01] [2.87620504e-01 8.83816967e-01 9.49948248e-01] [1.16183033e-01 4.03803537e-01 9.49948248e-01] [3.79046162e-01 9.29529796e-01 8.83385085e-01] [5.50483634e-01 6.20953838e-01 8.83385085e-01] [7.04702041e-02 4.49516366e-01 8.83385085e-01]] cellpar = Cell([[8.820347887521011, 1.4746784644026472e-16, 8.879726819083776e-17], [-4.410173943760505, 7.638645340809557, 1.246007735253244e-16], [9.132933094831534e-16, 1.8482471971072357e-15, 12.697756620584325]]) forces = [[-9.49674796e-27 -1.92187299e-26 -1.32035759e-10] [ 9.49676457e-27 1.92187063e-26 1.32035759e-10] [-9.49677061e-27 -1.92187273e-26 -1.32035759e-10] [ 9.49677514e-27 1.92187168e-26 1.32035759e-10] [-9.49676684e-27 -1.92187194e-26 -1.32035759e-10] [ 9.49677212e-27 1.92187168e-26 1.32035759e-10] [ 9.49676759e-27 1.92187220e-26 1.32035759e-10] [-9.49676382e-27 -1.92187129e-26 -1.32035759e-10] [ 9.49675627e-27 1.92187181e-26 1.32035759e-10] [-9.49676759e-27 -1.92187116e-26 -1.32035759e-10] [ 9.49675702e-27 1.92187194e-26 1.32035759e-10] [-9.49676608e-27 -1.92187273e-26 -1.32035759e-10] [ 1.67039460e-12 2.09828171e-10 2.56503784e-10] [-1.82551724e-10 -1.03467481e-10 2.56503784e-10] [ 1.80881329e-10 -1.06360690e-10 2.56503784e-10] [ 1.80881329e-10 1.06360690e-10 -2.56503784e-10] [ 1.67039460e-12 -2.09828171e-10 -2.56503784e-10] [-1.82551724e-10 1.03467481e-10 -2.56503784e-10] [ 1.67039460e-12 2.09828171e-10 2.56503784e-10] [-1.82551724e-10 -1.03467481e-10 2.56503784e-10] [ 1.80881329e-10 -1.06360690e-10 2.56503784e-10] [ 1.80881329e-10 1.06360690e-10 -2.56503784e-10] [ 1.67039460e-12 -2.09828171e-10 -2.56503784e-10] [-1.82551724e-10 1.03467481e-10 -2.56503784e-10] [ 1.67039460e-12 2.09828171e-10 2.56503784e-10] [-1.82551724e-10 -1.03467481e-10 2.56503784e-10] [ 1.80881329e-10 -1.06360690e-10 2.56503784e-10] [ 1.80881329e-10 1.06360690e-10 -2.56503784e-10] [ 1.67039460e-12 -2.09828171e-10 -2.56503784e-10] [-1.82551724e-10 1.03467481e-10 -2.56503784e-10] [-1.67039460e-12 -2.09828171e-10 -2.56503784e-10] [ 1.82551724e-10 1.03467481e-10 -2.56503784e-10] [-1.80881329e-10 1.06360690e-10 -2.56503784e-10] [-1.80881329e-10 -1.06360690e-10 2.56503784e-10] [-1.67039460e-12 2.09828171e-10 2.56503784e-10] [ 1.82551724e-10 -1.03467481e-10 2.56503784e-10] [-1.67039460e-12 -2.09828171e-10 -2.56503784e-10] [ 1.82551724e-10 1.03467481e-10 -2.56503784e-10] [-1.80881329e-10 1.06360690e-10 -2.56503784e-10] [-1.80881329e-10 -1.06360690e-10 2.56503784e-10] [-1.67039460e-12 2.09828171e-10 2.56503784e-10] [ 1.82551724e-10 -1.03467481e-10 2.56503784e-10] [-1.67039460e-12 -2.09828171e-10 -2.56503784e-10] [ 1.82551724e-10 1.03467481e-10 -2.56503784e-10] [-1.80881329e-10 1.06360690e-10 -2.56503784e-10] [-1.80881329e-10 -1.06360690e-10 2.56503784e-10] [-1.67039460e-12 2.09828171e-10 2.56503784e-10] [ 1.82551724e-10 -1.03467481e-10 2.56503784e-10]] stress = [ 8.87838723e-13 8.87838723e-13 4.08637241e-12 -1.24480029e-27 -4.60123370e-28 -5.04804904e-28] energy per atom = -4.057203499659883 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0