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 15:58:21 -197.838225 2.716385 BFGS: 1 15:58:22 -190.116647 11.311376 BFGS: 2 15:58:23 -198.369468 0.208441 BFGS: 3 15:58:24 -198.372351 0.054936 BFGS: 4 15:58:25 -198.372014 0.129012 BFGS: 5 15:58:26 -198.372587 0.050248 BFGS: 6 15:58:27 -198.372781 0.051484 BFGS: 7 15:58:28 -198.374764 0.169300 BFGS: 8 15:58:29 -198.378533 0.338047 BFGS: 9 15:58:29 -198.383524 0.458657 BFGS: 10 15:58:30 -198.388937 0.538322 BFGS: 11 15:58:31 -198.394697 0.596569 BFGS: 12 15:58:32 -198.400714 0.641954 BFGS: 13 15:58:33 -198.406928 0.678828 BFGS: 14 15:58:34 -198.413294 0.709663 BFGS: 15 15:58:36 -198.419782 0.735992 BFGS: 16 15:58:37 -198.426371 0.758822 BFGS: 17 15:58:39 -198.433042 0.778855 BFGS: 18 15:58:40 -198.439784 0.796593 BFGS: 19 15:58:40 -198.446585 0.812415 BFGS: 20 15:58:41 -198.453437 0.826606 BFGS: 21 15:58:42 -198.460333 0.839393 BFGS: 22 15:58:43 -198.467268 0.850955 BFGS: 23 15:58:44 -198.474235 0.861437 BFGS: 24 15:58:45 -198.481231 0.870957 BFGS: 25 15:58:46 -198.488250 0.879615 BFGS: 26 15:58:46 -198.495291 0.887493 BFGS: 27 15:58:47 -198.502349 0.894660 BFGS: 28 15:58:48 -198.509422 0.901176 BFGS: 29 15:58:49 -198.516506 0.907090 BFGS: 30 15:58:49 -198.523600 0.912446 BFGS: 31 15:58:50 -198.530701 0.917281 BFGS: 32 15:58:51 -198.537807 0.921627 BFGS: 33 15:58:52 -198.544916 0.925513 BFGS: 34 15:58:53 -198.552026 0.928961 BFGS: 35 15:58:54 -198.559135 0.931993 BFGS: 36 15:58:55 -198.566242 0.934628 BFGS: 37 15:58:56 -198.573344 0.936881 BFGS: 38 15:58:56 -198.580441 0.938767 BFGS: 39 15:58:57 -198.587529 0.940297 BFGS: 40 15:58:58 -198.594609 0.941483 BFGS: 41 15:58:58 -198.601678 0.942333 BFGS: 42 15:58:58 -198.608734 0.942856 BFGS: 43 15:58:59 -198.615777 0.943059 BFGS: 44 15:58:59 -198.622805 0.942947 BFGS: 45 15:59:00 -198.629815 0.942527 BFGS: 46 15:59:01 -198.636808 0.941802 BFGS: 47 15:59:01 -198.643780 0.940777 BFGS: 48 15:59:02 -198.650732 0.939455 BFGS: 49 15:59:02 -198.657660 0.937838 BFGS: 50 15:59:03 -198.664564 0.935928 BFGS: 51 15:59:04 -198.671442 0.933728 BFGS: 52 15:59:04 -198.678293 0.931239 BFGS: 53 15:59:05 -198.685114 0.928461 BFGS: 54 15:59:05 -198.691905 0.925395 BFGS: 55 15:59:06 -198.698664 0.922042 BFGS: 56 15:59:07 -198.705389 0.918402 BFGS: 57 15:59:08 -198.712078 0.914473 BFGS: 58 15:59:09 -198.718729 0.910256 BFGS: 59 15:59:09 -198.725342 0.905750 BFGS: 60 15:59:10 -198.731914 0.900953 BFGS: 61 15:59:10 -198.738444 0.895864 BFGS: 62 15:59:11 -198.744929 0.890482 BFGS: 63 15:59:11 -198.751367 0.884804 BFGS: 64 15:59:12 -198.757758 0.878829 BFGS: 65 15:59:12 -198.764099 0.872553 BFGS: 66 15:59:12 -198.770388 0.865975 BFGS: 67 15:59:13 -198.776623 0.859092 BFGS: 68 15:59:13 -198.782802 0.851901 BFGS: 69 15:59:14 -198.788923 0.844398 BFGS: 70 15:59:14 -198.794984 0.836580 BFGS: 71 15:59:14 -198.800982 0.828443 BFGS: 72 15:59:15 -198.806916 0.819983 BFGS: 73 15:59:15 -198.812784 0.811195 BFGS: 74 15:59:16 -198.818582 0.802076 BFGS: 75 15:59:16 -198.824310 0.792620 BFGS: 76 15:59:17 -198.829963 0.782822 BFGS: 77 15:59:17 -198.835541 0.772677 BFGS: 78 15:59:18 -198.841040 0.762179 BFGS: 79 15:59:18 -198.846458 0.751321 BFGS: 80 15:59:18 -198.851792 0.740097 BFGS: 81 15:59:19 -198.857040 0.728501 BFGS: 82 15:59:20 -198.862199 0.716524 BFGS: 83 15:59:20 -198.867267 0.704160 BFGS: 84 15:59:21 -198.872239 0.691400 BFGS: 85 15:59:21 -198.877114 0.678236 BFGS: 86 15:59:22 -198.881889 0.664657 BFGS: 87 15:59:23 -198.886560 0.650655 BFGS: 88 15:59:23 -198.891124 0.636219 BFGS: 89 15:59:23 -198.895578 0.621337 BFGS: 90 15:59:24 -198.899920 0.605999 BFGS: 91 15:59:25 -198.904144 0.590191 BFGS: 92 15:59:25 -198.908249 0.573899 BFGS: 93 15:59:25 -198.912230 0.557109 BFGS: 94 15:59:26 -198.916084 0.539805 BFGS: 95 15:59:26 -198.919807 0.521969 BFGS: 96 15:59:27 -198.923396 0.503584 BFGS: 97 15:59:27 -198.926845 0.484628 BFGS: 98 15:59:27 -198.930151 0.465079 BFGS: 99 15:59:28 -198.933310 0.444913 BFGS: 100 15:59:28 -198.936318 0.424100 BFGS: 101 15:59:28 -198.939169 0.402611 BFGS: 102 15:59:29 -198.941929 0.381994 BFGS: 103 15:59:30 -198.944526 0.361741 BFGS: 104 15:59:30 -198.946965 0.340772 BFGS: 105 15:59:30 -198.949243 0.319130 BFGS: 106 15:59:31 -198.951356 0.296783 BFGS: 107 15:59:31 -198.953297 0.273684 BFGS: 108 15:59:31 -198.955064 0.249775 BFGS: 109 15:59:32 -198.956652 0.224986 BFGS: 110 15:59:32 -198.958054 0.199227 BFGS: 111 15:59:32 -198.959267 0.172379 BFGS: 112 15:59:33 -198.960285 0.144272 BFGS: 113 15:59:33 -198.961101 0.114656 BFGS: 114 15:59:33 -198.961712 0.083108 BFGS: 115 15:59:34 -198.962111 0.048781 BFGS: 116 15:59:34 -198.962298 0.010060 BFGS: 117 15:59:35 -198.962346 0.009368 BFGS: 118 15:59:35 -198.962603 0.055778 BFGS: 119 15:59:36 -198.962869 0.100367 BFGS: 120 15:59:36 -198.963189 0.133809 BFGS: 121 15:59:37 -198.963473 0.137803 BFGS: 122 15:59:37 -198.963891 0.123169 BFGS: 123 15:59:38 -198.964606 0.093525 BFGS: 124 15:59:38 -198.965993 0.042753 BFGS: 125 15:59:39 -198.967926 0.021413 BFGS: 126 15:59:39 -198.968712 0.031291 BFGS: 127 15:59:40 -198.969206 0.027263 BFGS: 128 15:59:40 -198.969505 0.017162 BFGS: 129 15:59:41 -198.969616 0.004645 BFGS: 130 15:59:41 -198.969618 0.004150 BFGS: 131 15:59:41 -198.969618 0.003910 BFGS: 132 15:59:42 -198.969620 0.003523 BFGS: 133 15:59:42 -198.969624 0.003374 BFGS: 134 15:59:43 -198.969634 0.006056 BFGS: 135 15:59:43 -198.969659 0.010492 BFGS: 136 15:59:44 -198.969722 0.018140 BFGS: 137 15:59:44 -198.969858 0.031255 BFGS: 138 15:59:44 -198.970069 0.044046 BFGS: 139 15:59:45 -198.970314 0.048352 BFGS: 140 15:59:45 -198.970591 0.044846 BFGS: 141 15:59:46 -198.970854 0.037204 BFGS: 142 15:59:46 -198.971068 0.031113 BFGS: 143 15:59:47 -198.971245 0.026595 BFGS: 144 15:59:47 -198.971397 0.022566 BFGS: 145 15:59:47 -198.971530 0.019247 BFGS: 146 15:59:48 -198.971649 0.015679 BFGS: 147 15:59:48 -198.971753 0.014000 BFGS: 148 15:59:49 -198.971854 0.005983 BFGS: 149 15:59:49 -198.971909 0.019684 BFGS: 150 15:59:49 -198.971988 0.015151 BFGS: 151 15:59:50 -198.972060 0.006227 BFGS: 152 15:59:50 -198.972096 0.009605 BFGS: 153 15:59:51 -198.972131 0.006817 BFGS: 154 15:59:51 -198.972135 0.006411 BFGS: 155 15:59:52 -198.972141 0.004659 BFGS: 156 15:59:52 -198.972145 0.004533 BFGS: 157 15:59:53 -198.972153 0.005477 BFGS: 158 15:59:53 -198.972158 0.005673 BFGS: 159 15:59:54 -198.972171 0.007078 BFGS: 160 15:59:54 -198.972193 0.008152 BFGS: 161 15:59:55 -198.972225 0.009893 BFGS: 162 15:59:55 -198.972263 0.009689 BFGS: 163 15:59:56 -198.972314 0.014823 BFGS: 164 15:59:56 -198.972353 0.009948 BFGS: 165 15:59:57 -198.972404 0.009815 BFGS: 166 15:59:57 -198.972462 0.010756 BFGS: 167 15:59:58 -198.972523 0.011824 BFGS: 168 15:59:58 -198.972587 0.013067 BFGS: 169 15:59:59 -198.972651 0.014214 BFGS: 170 15:59:59 -198.972716 0.015602 BFGS: 171 15:59:59 -198.972779 0.016472 BFGS: 172 16:00:00 -198.972844 0.018852 BFGS: 173 16:00:01 -198.972900 0.017018 BFGS: 174 16:00:01 -198.972972 0.026901 BFGS: 175 16:00:01 -198.973022 0.023873 BFGS: 176 16:00:02 -198.973081 0.025494 BFGS: 177 16:00:02 -198.973148 0.025973 BFGS: 178 16:00:03 -198.973233 0.027329 BFGS: 179 16:00:03 -198.973358 0.028342 BFGS: 180 16:00:04 -198.973592 0.025998 BFGS: 181 16:00:04 -198.973536 0.081818 BFGS: 182 16:00:05 -198.973887 0.017612 BFGS: 183 16:00:05 -198.974051 0.009618 BFGS: 184 16:00:05 -198.974167 0.011949 BFGS: 185 16:00:05 -198.974225 0.023393 BFGS: 186 16:00:06 -198.974270 0.026600 BFGS: 187 16:00:06 -198.974316 0.024049 BFGS: 188 16:00:06 -198.974358 0.019027 BFGS: 189 16:00:07 -198.974397 0.014522 BFGS: 190 16:00:07 -198.974434 0.010423 BFGS: 191 16:00:07 -198.974468 0.005373 BFGS: 192 16:00:08 -198.974483 0.001997 BFGS: 193 16:00:08 -198.974486 0.000473 BFGS: 194 16:00:09 -198.974486 0.000372 BFGS: 195 16:00:09 -198.974486 0.000827 BFGS: 196 16:00:09 -198.974486 0.000016 BFGS: 197 16:00:10 -198.974486 0.000004 BFGS: 198 16:00:10 -198.974486 0.000003 BFGS: 199 16:00:10 -198.974486 0.000001 BFGS: 200 16:00:11 -198.974486 0.000001 BFGS: 201 16:00:11 -198.974486 0.000000 BFGS: 202 16:00:12 -198.974486 0.000000 Minimization converged after 202 steps. Maximum force component: 6.532564704260039e-09 eV/Angstrom Maximum stress component: 3.956408337102272e-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 = [[5.99608270e-33 3.61463996e-33 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([[8.820347890781159, 3.9971073643562774e-18, -3.398828168905866e-32], [-4.4101739453905795, 7.638645343632912, -1.9765715608906033e-32], [-4.182025886726453e-32, 4.215648022299306e-31, 12.697756613345533]]) forces = [[ 1.81198636e-32 -7.84613131e-33 -6.53256470e-09] [-2.11398409e-32 1.56922624e-32 6.53256470e-09] [ 2.11398409e-32 -1.04615083e-32 -6.53256470e-09] [-4.37896704e-32 1.30768854e-32 6.53256470e-09] [ 1.81198636e-32 -1.04615083e-32 -6.53256470e-09] [-4.22796817e-32 1.04615083e-32 6.53256470e-09] [-2.26498295e-32 1.04615083e-32 6.53256470e-09] [ 2.15151034e-41 -1.04615083e-32 -6.53256470e-09] [-1.50998864e-32 5.23075428e-33 6.53256470e-09] [ 9.05993182e-33 -1.56922624e-32 -6.53256470e-09] [-1.73648693e-32 5.23075428e-33 6.53256470e-09] [ 1.20799091e-32 -1.30768854e-32 -6.53256470e-09] [-4.00930857e-10 -2.62402563e-10 5.60879541e-10] [ 4.27712714e-10 -2.16015026e-10 5.60879541e-10] [-2.67818572e-11 4.78417589e-10 5.60879541e-10] [-2.67818572e-11 -4.78417589e-10 -5.60879541e-10] [-4.00930857e-10 2.62402563e-10 -5.60879541e-10] [ 4.27712714e-10 2.16015026e-10 -5.60879541e-10] [-4.00930857e-10 -2.62402563e-10 5.60879541e-10] [ 4.27712714e-10 -2.16015026e-10 5.60879541e-10] [-2.67818572e-11 4.78417589e-10 5.60879541e-10] [-2.67818572e-11 -4.78417589e-10 -5.60879541e-10] [-4.00930857e-10 2.62402563e-10 -5.60879541e-10] [ 4.27712714e-10 2.16015026e-10 -5.60879541e-10] [-4.00930857e-10 -2.62402563e-10 5.60879541e-10] [ 4.27712714e-10 -2.16015026e-10 5.60879541e-10] [-2.67818572e-11 4.78417589e-10 5.60879541e-10] [-2.67818572e-11 -4.78417589e-10 -5.60879541e-10] [-4.00930857e-10 2.62402563e-10 -5.60879541e-10] [ 4.27712714e-10 2.16015026e-10 -5.60879541e-10] [ 4.00930857e-10 2.62402563e-10 -5.60879541e-10] [-4.27712714e-10 2.16015026e-10 -5.60879541e-10] [ 2.67818572e-11 -4.78417589e-10 -5.60879541e-10] [ 2.67818572e-11 4.78417589e-10 5.60879541e-10] [ 4.00930857e-10 -2.62402563e-10 5.60879541e-10] [-4.27712714e-10 -2.16015026e-10 5.60879541e-10] [ 4.00930857e-10 2.62402563e-10 -5.60879541e-10] [-4.27712714e-10 2.16015026e-10 -5.60879541e-10] [ 2.67818572e-11 -4.78417589e-10 -5.60879541e-10] [ 2.67818572e-11 4.78417589e-10 5.60879541e-10] [ 4.00930857e-10 -2.62402563e-10 5.60879541e-10] [-4.27712714e-10 -2.16015026e-10 5.60879541e-10] [ 4.00930857e-10 2.62402563e-10 -5.60879541e-10] [-4.27712714e-10 2.16015026e-10 -5.60879541e-10] [ 2.67818572e-11 -4.78417589e-10 -5.60879541e-10] [ 2.67818572e-11 4.78417589e-10 5.60879541e-10] [ 4.00930857e-10 -2.62402563e-10 5.60879541e-10] [-4.27712714e-10 -2.16015026e-10 5.60879541e-10]] stress = [1.64554776e-12 1.64554776e-12 3.95640834e-11 3.61471925e-33 6.26087738e-33 4.49100270e-28] energy per atom = -4.057203499659814 =============================================== ==== 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 16:00:18 -197.993639 2.841965 BFGS: 1 16:00:19 -189.557214 11.842946 BFGS: 2 16:00:19 -198.574916 0.220622 BFGS: 3 16:00:20 -198.578109 0.051784 BFGS: 4 16:00:20 -198.577778 0.127723 BFGS: 5 16:00:20 -198.578321 0.047353 BFGS: 6 16:00:21 -198.578489 0.048428 BFGS: 7 16:00:21 -198.580351 0.161568 BFGS: 8 16:00:22 -198.583825 0.321205 BFGS: 9 16:00:22 -198.588552 0.438070 BFGS: 10 16:00:22 -198.593667 0.513644 BFGS: 11 16:00:23 -198.599114 0.567264 BFGS: 12 16:00:23 -198.604813 0.607452 BFGS: 13 16:00:24 -198.610705 0.638591 BFGS: 14 16:00:24 -198.616748 0.663205 BFGS: 15 16:00:24 -198.622911 0.682880 BFGS: 16 16:00:25 -198.629169 0.698676 BFGS: 17 16:00:25 -198.635504 0.711340 BFGS: 18 16:00:26 -198.641902 0.721417 BFGS: 19 16:00:26 -198.648348 0.729319 BFGS: 20 16:00:26 -198.654833 0.735362 BFGS: 21 16:00:27 -198.661348 0.739797 BFGS: 22 16:00:27 -198.667883 0.742826 BFGS: 23 16:00:28 -198.674434 0.744612 BFGS: 24 16:00:28 -198.680992 0.745290 BFGS: 25 16:00:28 -198.687552 0.744974 BFGS: 26 16:00:28 -198.694109 0.743759 BFGS: 27 16:00:29 -198.700658 0.741726 BFGS: 28 16:00:29 -198.707194 0.738945 BFGS: 29 16:00:30 -198.713713 0.735477 BFGS: 30 16:00:30 -198.720211 0.731376 BFGS: 31 16:00:30 -198.726684 0.726688 BFGS: 32 16:00:30 -198.733128 0.721456 BFGS: 33 16:00:31 -198.739539 0.715715 BFGS: 34 16:00:31 -198.745914 0.709501 BFGS: 35 16:00:31 -198.752250 0.702842 BFGS: 36 16:00:32 -198.758543 0.695765 BFGS: 37 16:00:32 -198.764789 0.688297 BFGS: 38 16:00:32 -198.770986 0.680458 BFGS: 39 16:00:33 -198.777131 0.672269 BFGS: 40 16:00:33 -198.783219 0.663749 BFGS: 41 16:00:33 -198.789249 0.654914 BFGS: 42 16:00:34 -198.795218 0.645779 BFGS: 43 16:00:34 -198.801121 0.636358 BFGS: 44 16:00:35 -198.806957 0.626664 BFGS: 45 16:00:35 -198.812722 0.616707 BFGS: 46 16:00:35 -198.818413 0.606497 BFGS: 47 16:00:36 -198.824029 0.596044 BFGS: 48 16:00:36 -198.829565 0.585353 BFGS: 49 16:00:36 -198.835019 0.574433 BFGS: 50 16:00:36 -198.840389 0.563289 BFGS: 51 16:00:37 -198.845671 0.551925 BFGS: 52 16:00:37 -198.850862 0.540346 BFGS: 53 16:00:37 -198.855961 0.528554 BFGS: 54 16:00:38 -198.860963 0.516551 BFGS: 55 16:00:38 -198.865867 0.504341 BFGS: 56 16:00:38 -198.870670 0.491922 BFGS: 57 16:00:39 -198.875368 0.479296 BFGS: 58 16:00:39 -198.879959 0.466461 BFGS: 59 16:00:39 -198.884440 0.453418 BFGS: 60 16:00:40 -198.888808 0.440164 BFGS: 61 16:00:40 -198.893060 0.426696 BFGS: 62 16:00:40 -198.897194 0.413013 BFGS: 63 16:00:41 -198.901207 0.399111 BFGS: 64 16:00:41 -198.905094 0.384985 BFGS: 65 16:00:41 -198.908854 0.370632 BFGS: 66 16:00:41 -198.912484 0.356046 BFGS: 67 16:00:42 -198.915980 0.341221 BFGS: 68 16:00:42 -198.919339 0.326151 BFGS: 69 16:00:42 -198.922558 0.310828 BFGS: 70 16:00:43 -198.925634 0.295246 BFGS: 71 16:00:43 -198.928564 0.279394 BFGS: 72 16:00:43 -198.931344 0.263263 BFGS: 73 16:00:43 -198.933986 0.248363 BFGS: 74 16:00:43 -198.936514 0.234908 BFGS: 75 16:00:43 -198.938912 0.221893 BFGS: 76 16:00:43 -198.941173 0.208262 BFGS: 77 16:00:43 -198.943293 0.193991 BFGS: 78 16:00:44 -198.945267 0.179135 BFGS: 79 16:00:44 -198.947090 0.163741 BFGS: 80 16:00:45 -198.948759 0.147843 BFGS: 81 16:00:45 -198.950270 0.131464 BFGS: 82 16:00:45 -198.951622 0.114611 BFGS: 83 16:00:45 -198.952810 0.097282 BFGS: 84 16:00:46 -198.953833 0.079457 BFGS: 85 16:00:46 -198.954689 0.061098 BFGS: 86 16:00:46 -198.955377 0.042137 BFGS: 87 16:00:47 -198.955899 0.022454 BFGS: 88 16:00:47 -198.956259 0.010913 BFGS: 89 16:00:47 -198.956471 0.020301 BFGS: 90 16:00:48 -198.956577 0.034931 BFGS: 91 16:00:48 -198.956765 0.053367 BFGS: 92 16:00:48 -198.957291 0.089309 BFGS: 93 16:00:49 -198.958240 0.131510 BFGS: 94 16:00:49 -198.959983 0.181007 BFGS: 95 16:00:49 -198.963326 0.239924 BFGS: 96 16:00:49 -198.968171 0.265596 BFGS: 97 16:00:49 -198.969496 0.194712 BFGS: 98 16:00:49 -198.970324 0.113150 BFGS: 99 16:00:50 -198.970687 0.040273 BFGS: 100 16:00:50 -198.970730 0.011803 BFGS: 101 16:00:50 -198.970739 0.007482 BFGS: 102 16:00:50 -198.970749 0.002565 BFGS: 103 16:00:51 -198.970752 0.002508 BFGS: 104 16:00:51 -198.970756 0.002816 BFGS: 105 16:00:51 -198.970761 0.003275 BFGS: 106 16:00:52 -198.970776 0.007317 BFGS: 107 16:00:52 -198.970810 0.013513 BFGS: 108 16:00:52 -198.970897 0.023015 BFGS: 109 16:00:52 -198.971087 0.034578 BFGS: 110 16:00:53 -198.971379 0.041406 BFGS: 111 16:00:53 -198.971671 0.032681 BFGS: 112 16:00:53 -198.971849 0.005642 BFGS: 113 16:00:53 -198.971863 0.003892 BFGS: 114 16:00:54 -198.971864 0.002873 BFGS: 115 16:00:54 -198.971865 0.002845 BFGS: 116 16:00:54 -198.971866 0.003117 BFGS: 117 16:00:54 -198.971867 0.003280 BFGS: 118 16:00:54 -198.971867 0.003403 BFGS: 119 16:00:54 -198.971870 0.003638 BFGS: 120 16:00:54 -198.971878 0.003977 BFGS: 121 16:00:54 -198.971896 0.005281 BFGS: 122 16:00:54 -198.971944 0.009045 BFGS: 123 16:00:54 -198.972061 0.015286 BFGS: 124 16:00:54 -198.972205 0.019236 BFGS: 125 16:00:54 -198.972366 0.020662 BFGS: 126 16:00:54 -198.972542 0.019782 BFGS: 127 16:00:54 -198.972725 0.016975 BFGS: 128 16:00:54 -198.972905 0.013285 BFGS: 129 16:00:54 -198.973074 0.009775 BFGS: 130 16:00:54 -198.973231 0.006849 BFGS: 131 16:00:54 -198.973379 0.004360 BFGS: 132 16:00:54 -198.973517 0.003120 BFGS: 133 16:00:54 -198.973644 0.002535 BFGS: 134 16:00:54 -198.973762 0.001977 BFGS: 135 16:00:54 -198.973870 0.003141 BFGS: 136 16:00:55 -198.973968 0.004562 BFGS: 137 16:00:55 -198.974055 0.005618 BFGS: 138 16:00:55 -198.974132 0.007475 BFGS: 139 16:00:55 -198.974197 0.005055 BFGS: 140 16:00:55 -198.974251 0.016552 BFGS: 141 16:00:55 -198.974297 0.014054 BFGS: 142 16:00:55 -198.974332 0.013836 BFGS: 143 16:00:55 -198.974359 0.012399 BFGS: 144 16:00:55 -198.974378 0.011577 BFGS: 145 16:00:56 -198.974395 0.009005 BFGS: 146 16:00:56 -198.974413 0.008900 BFGS: 147 16:00:56 -198.974449 0.002400 BFGS: 148 16:00:56 -198.974464 0.015114 BFGS: 149 16:00:56 -198.974483 0.006028 BFGS: 150 16:00:56 -198.974486 0.000489 BFGS: 151 16:00:56 -198.974486 0.000201 BFGS: 152 16:00:56 -198.974486 0.000125 BFGS: 153 16:00:56 -198.974486 0.000034 BFGS: 154 16:00:56 -198.974486 0.000002 BFGS: 155 16:00:56 -198.974486 0.000007 BFGS: 156 16:00:57 -198.974486 0.000003 BFGS: 157 16:00:57 -198.974486 0.000001 BFGS: 158 16:00:57 -198.974486 0.000000 BFGS: 159 16:00:57 -198.974486 0.000000 Minimization converged after 159 steps. Maximum force component: 2.566632130804342e-10 eV/Angstrom Maximum stress component: 4.091679429905054e-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([[8.820347887520844, 2.0595704608906263e-16, 8.879726819210042e-17], [-4.410173943760421, 7.638645340809412, 1.24600773528211e-16], [9.132933094868029e-16, 1.848247197117406e-15, 12.697756620584881]]) forces = [[-9.47726121e-27 -1.91792874e-26 -1.31764819e-10] [ 9.47726197e-27 1.91792900e-26 1.31764819e-10] [-9.47725593e-27 -1.91792953e-26 -1.31764819e-10] [ 9.47726499e-27 1.91792874e-26 1.31764819e-10] [-9.47726801e-27 -1.91792848e-26 -1.31764819e-10] [ 9.47726650e-27 1.91792874e-26 1.31764819e-10] [ 9.47725895e-27 1.91792900e-26 1.31764819e-10] [-9.47725291e-27 -1.91792874e-26 -1.31764819e-10] [ 9.47725517e-27 1.91792953e-26 1.31764819e-10] [-9.47725819e-27 -1.91792887e-26 -1.31764819e-10] [ 9.47725895e-27 1.91792900e-26 1.31764819e-10] [-9.47725593e-27 -1.91792848e-26 -1.31764819e-10] [ 1.67057991e-12 2.09955858e-10 2.56663213e-10] [-1.82662396e-10 -1.03531164e-10 2.56663213e-10] [ 1.80991816e-10 -1.06424693e-10 2.56663213e-10] [ 1.80991816e-10 1.06424693e-10 -2.56663213e-10] [ 1.67057991e-12 -2.09955858e-10 -2.56663213e-10] [-1.82662396e-10 1.03531164e-10 -2.56663213e-10] [ 1.67057991e-12 2.09955858e-10 2.56663213e-10] [-1.82662396e-10 -1.03531164e-10 2.56663213e-10] [ 1.80991816e-10 -1.06424693e-10 2.56663213e-10] [ 1.80991816e-10 1.06424693e-10 -2.56663213e-10] [ 1.67057991e-12 -2.09955858e-10 -2.56663213e-10] [-1.82662396e-10 1.03531164e-10 -2.56663213e-10] [ 1.67057991e-12 2.09955858e-10 2.56663213e-10] [-1.82662396e-10 -1.03531164e-10 2.56663213e-10] [ 1.80991816e-10 -1.06424693e-10 2.56663213e-10] [ 1.80991816e-10 1.06424693e-10 -2.56663213e-10] [ 1.67057991e-12 -2.09955858e-10 -2.56663213e-10] [-1.82662396e-10 1.03531164e-10 -2.56663213e-10] [-1.67057991e-12 -2.09955858e-10 -2.56663213e-10] [ 1.82662396e-10 1.03531164e-10 -2.56663213e-10] [-1.80991816e-10 1.06424693e-10 -2.56663213e-10] [-1.80991816e-10 -1.06424693e-10 2.56663213e-10] [-1.67057991e-12 2.09955858e-10 2.56663213e-10] [ 1.82662396e-10 -1.03531164e-10 2.56663213e-10] [-1.67057991e-12 -2.09955858e-10 -2.56663213e-10] [ 1.82662396e-10 1.03531164e-10 -2.56663213e-10] [-1.80991816e-10 1.06424693e-10 -2.56663213e-10] [-1.80991816e-10 -1.06424693e-10 2.56663213e-10] [-1.67057991e-12 2.09955858e-10 2.56663213e-10] [ 1.82662396e-10 -1.03531164e-10 2.56663213e-10] [-1.67057991e-12 -2.09955858e-10 -2.56663213e-10] [ 1.82662396e-10 1.03531164e-10 -2.56663213e-10] [-1.80991816e-10 1.06424693e-10 -2.56663213e-10] [-1.80991816e-10 -1.06424693e-10 2.56663213e-10] [-1.67057991e-12 2.09955858e-10 2.56663213e-10] [ 1.82662396e-10 -1.03531164e-10 2.56663213e-10]] stress = [ 8.88753258e-13 8.88753258e-13 4.09167943e-12 -1.24638944e-27 -4.60716304e-28 9.46745036e-29] energy per atom = -4.057203499659881 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0