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 15:51:26 -197.838225 2.7164 BFGS: 1 15:51:27 -190.116647 11.3114 BFGS: 2 15:51:27 -198.369468 0.2084 BFGS: 3 15:51:27 -198.372351 0.0549 BFGS: 4 15:51:27 -198.372014 0.1290 BFGS: 5 15:51:27 -198.372587 0.0502 BFGS: 6 15:51:27 -198.372781 0.0515 BFGS: 7 15:51:27 -198.374764 0.1693 BFGS: 8 15:51:27 -198.378533 0.3380 BFGS: 9 15:51:27 -198.383524 0.4587 BFGS: 10 15:51:27 -198.388937 0.5383 BFGS: 11 15:51:27 -198.394697 0.5966 BFGS: 12 15:51:27 -198.400714 0.6420 BFGS: 13 15:51:27 -198.406928 0.6788 BFGS: 14 15:51:27 -198.413294 0.7097 BFGS: 15 15:51:27 -198.419782 0.7360 BFGS: 16 15:51:27 -198.426371 0.7588 BFGS: 17 15:51:27 -198.433042 0.7789 BFGS: 18 15:51:27 -198.439784 0.7966 BFGS: 19 15:51:27 -198.446585 0.8124 BFGS: 20 15:51:27 -198.453437 0.8266 BFGS: 21 15:51:27 -198.460333 0.8394 BFGS: 22 15:51:27 -198.467268 0.8510 BFGS: 23 15:51:27 -198.474235 0.8614 BFGS: 24 15:51:27 -198.481231 0.8710 BFGS: 25 15:51:27 -198.488250 0.8796 BFGS: 26 15:51:27 -198.495291 0.8875 BFGS: 27 15:51:27 -198.502349 0.8947 BFGS: 28 15:51:27 -198.509422 0.9012 BFGS: 29 15:51:27 -198.516506 0.9071 BFGS: 30 15:51:27 -198.523600 0.9124 BFGS: 31 15:51:28 -198.530701 0.9173 BFGS: 32 15:51:28 -198.537807 0.9216 BFGS: 33 15:51:28 -198.544916 0.9255 BFGS: 34 15:51:28 -198.552026 0.9290 BFGS: 35 15:51:28 -198.559135 0.9320 BFGS: 36 15:51:28 -198.566242 0.9346 BFGS: 37 15:51:28 -198.573344 0.9369 BFGS: 38 15:51:28 -198.580441 0.9388 BFGS: 39 15:51:28 -198.587529 0.9403 BFGS: 40 15:51:28 -198.594609 0.9415 BFGS: 41 15:51:28 -198.601678 0.9423 BFGS: 42 15:51:28 -198.608734 0.9429 BFGS: 43 15:51:28 -198.615777 0.9431 BFGS: 44 15:51:28 -198.622805 0.9429 BFGS: 45 15:51:28 -198.629815 0.9425 BFGS: 46 15:51:28 -198.636808 0.9418 BFGS: 47 15:51:28 -198.643780 0.9408 BFGS: 48 15:51:28 -198.650732 0.9395 BFGS: 49 15:51:28 -198.657660 0.9378 BFGS: 50 15:51:28 -198.664564 0.9359 BFGS: 51 15:51:28 -198.671442 0.9337 BFGS: 52 15:51:28 -198.678293 0.9312 BFGS: 53 15:51:28 -198.685114 0.9285 BFGS: 54 15:51:29 -198.691905 0.9254 BFGS: 55 15:51:29 -198.698664 0.9220 BFGS: 56 15:51:29 -198.705389 0.9184 BFGS: 57 15:51:29 -198.712078 0.9145 BFGS: 58 15:51:29 -198.718729 0.9103 BFGS: 59 15:51:29 -198.725342 0.9057 BFGS: 60 15:51:29 -198.731914 0.9010 BFGS: 61 15:51:29 -198.738444 0.8959 BFGS: 62 15:51:29 -198.744929 0.8905 BFGS: 63 15:51:29 -198.751367 0.8848 BFGS: 64 15:51:29 -198.757758 0.8788 BFGS: 65 15:51:29 -198.764099 0.8726 BFGS: 66 15:51:29 -198.770388 0.8660 BFGS: 67 15:51:29 -198.776623 0.8591 BFGS: 68 15:51:29 -198.782802 0.8519 BFGS: 69 15:51:29 -198.788923 0.8444 BFGS: 70 15:51:29 -198.794984 0.8366 BFGS: 71 15:51:29 -198.800982 0.8284 BFGS: 72 15:51:29 -198.806916 0.8200 BFGS: 73 15:51:29 -198.812784 0.8112 BFGS: 74 15:51:29 -198.818582 0.8021 BFGS: 75 15:51:29 -198.824310 0.7926 BFGS: 76 15:51:29 -198.829963 0.7828 BFGS: 77 15:51:29 -198.835541 0.7727 BFGS: 78 15:51:30 -198.841040 0.7622 BFGS: 79 15:51:30 -198.846458 0.7513 BFGS: 80 15:51:30 -198.851792 0.7401 BFGS: 81 15:51:30 -198.857040 0.7285 BFGS: 82 15:51:30 -198.862199 0.7165 BFGS: 83 15:51:30 -198.867267 0.7042 BFGS: 84 15:51:30 -198.872239 0.6914 BFGS: 85 15:51:30 -198.877114 0.6782 BFGS: 86 15:51:30 -198.881889 0.6647 BFGS: 87 15:51:30 -198.886560 0.6507 BFGS: 88 15:51:30 -198.891124 0.6362 BFGS: 89 15:51:30 -198.895578 0.6213 BFGS: 90 15:51:30 -198.899920 0.6060 BFGS: 91 15:51:30 -198.904144 0.5902 BFGS: 92 15:51:30 -198.908249 0.5739 BFGS: 93 15:51:30 -198.912230 0.5571 BFGS: 94 15:51:30 -198.916084 0.5398 BFGS: 95 15:51:30 -198.919807 0.5220 BFGS: 96 15:51:30 -198.923396 0.5036 BFGS: 97 15:51:30 -198.926845 0.4846 BFGS: 98 15:51:30 -198.930151 0.4651 BFGS: 99 15:51:30 -198.933310 0.4449 BFGS: 100 15:51:30 -198.936318 0.4241 BFGS: 101 15:51:30 -198.939169 0.4026 BFGS: 102 15:51:30 -198.941929 0.3820 BFGS: 103 15:51:30 -198.944526 0.3617 BFGS: 104 15:51:30 -198.946965 0.3408 BFGS: 105 15:51:30 -198.949243 0.3191 BFGS: 106 15:51:31 -198.951356 0.2968 BFGS: 107 15:51:31 -198.953297 0.2737 BFGS: 108 15:51:31 -198.955064 0.2498 BFGS: 109 15:51:31 -198.956652 0.2250 BFGS: 110 15:51:31 -198.958054 0.1992 BFGS: 111 15:51:31 -198.959267 0.1724 BFGS: 112 15:51:31 -198.960285 0.1443 BFGS: 113 15:51:31 -198.961101 0.1147 BFGS: 114 15:51:31 -198.961712 0.0831 BFGS: 115 15:51:31 -198.962111 0.0488 BFGS: 116 15:51:31 -198.962298 0.0101 BFGS: 117 15:51:31 -198.962346 0.0094 BFGS: 118 15:51:31 -198.962603 0.0558 BFGS: 119 15:51:31 -198.962869 0.1004 BFGS: 120 15:51:31 -198.963189 0.1338 BFGS: 121 15:51:31 -198.963473 0.1378 BFGS: 122 15:51:31 -198.963891 0.1232 BFGS: 123 15:51:31 -198.964606 0.0935 BFGS: 124 15:51:31 -198.965993 0.0428 BFGS: 125 15:51:31 -198.967926 0.0214 BFGS: 126 15:51:31 -198.968712 0.0313 BFGS: 127 15:51:31 -198.969206 0.0273 BFGS: 128 15:51:31 -198.969505 0.0172 BFGS: 129 15:51:31 -198.969616 0.0046 BFGS: 130 15:51:32 -198.969618 0.0042 BFGS: 131 15:51:32 -198.969618 0.0039 BFGS: 132 15:51:32 -198.969620 0.0035 BFGS: 133 15:51:32 -198.969624 0.0034 BFGS: 134 15:51:32 -198.969634 0.0061 BFGS: 135 15:51:32 -198.969659 0.0105 BFGS: 136 15:51:32 -198.969722 0.0181 BFGS: 137 15:51:32 -198.969858 0.0313 BFGS: 138 15:51:32 -198.970069 0.0440 BFGS: 139 15:51:32 -198.970314 0.0484 BFGS: 140 15:51:33 -198.970591 0.0448 BFGS: 141 15:51:33 -198.970854 0.0372 BFGS: 142 15:51:33 -198.971068 0.0311 BFGS: 143 15:51:33 -198.971245 0.0266 BFGS: 144 15:51:33 -198.971397 0.0226 BFGS: 145 15:51:33 -198.971530 0.0192 BFGS: 146 15:51:33 -198.971649 0.0157 BFGS: 147 15:51:33 -198.971753 0.0140 BFGS: 148 15:51:33 -198.971854 0.0060 BFGS: 149 15:51:33 -198.971909 0.0197 BFGS: 150 15:51:33 -198.971988 0.0152 BFGS: 151 15:51:33 -198.972060 0.0062 BFGS: 152 15:51:34 -198.972096 0.0096 BFGS: 153 15:51:34 -198.972131 0.0068 BFGS: 154 15:51:34 -198.972135 0.0064 BFGS: 155 15:51:34 -198.972141 0.0047 BFGS: 156 15:51:34 -198.972145 0.0045 BFGS: 157 15:51:34 -198.972153 0.0055 BFGS: 158 15:51:34 -198.972158 0.0057 BFGS: 159 15:51:34 -198.972171 0.0071 BFGS: 160 15:51:34 -198.972193 0.0082 BFGS: 161 15:51:34 -198.972225 0.0099 BFGS: 162 15:51:34 -198.972263 0.0097 BFGS: 163 15:51:34 -198.972314 0.0148 BFGS: 164 15:51:34 -198.972353 0.0099 BFGS: 165 15:51:34 -198.972404 0.0098 BFGS: 166 15:51:34 -198.972462 0.0108 BFGS: 167 15:51:34 -198.972523 0.0118 BFGS: 168 15:51:34 -198.972587 0.0131 BFGS: 169 15:51:34 -198.972651 0.0142 BFGS: 170 15:51:34 -198.972716 0.0156 BFGS: 171 15:51:34 -198.972779 0.0165 BFGS: 172 15:51:34 -198.972844 0.0189 BFGS: 173 15:51:34 -198.972900 0.0170 BFGS: 174 15:51:34 -198.972972 0.0269 BFGS: 175 15:51:34 -198.973022 0.0239 BFGS: 176 15:51:35 -198.973081 0.0255 BFGS: 177 15:51:35 -198.973148 0.0260 BFGS: 178 15:51:35 -198.973233 0.0273 BFGS: 179 15:51:35 -198.973358 0.0283 BFGS: 180 15:51:35 -198.973592 0.0260 BFGS: 181 15:51:35 -198.973536 0.0818 BFGS: 182 15:51:35 -198.973887 0.0176 BFGS: 183 15:51:35 -198.974051 0.0096 BFGS: 184 15:51:35 -198.974167 0.0119 BFGS: 185 15:51:35 -198.974225 0.0234 BFGS: 186 15:51:35 -198.974270 0.0266 BFGS: 187 15:51:35 -198.974316 0.0240 BFGS: 188 15:51:35 -198.974358 0.0190 BFGS: 189 15:51:35 -198.974397 0.0145 BFGS: 190 15:51:35 -198.974434 0.0104 BFGS: 191 15:51:35 -198.974468 0.0054 BFGS: 192 15:51:35 -198.974483 0.0020 BFGS: 193 15:51:35 -198.974486 0.0005 BFGS: 194 15:51:35 -198.974486 0.0004 BFGS: 195 15:51:35 -198.974486 0.0008 BFGS: 196 15:51:35 -198.974486 0.0000 BFGS: 197 15:51:35 -198.974486 0.0000 BFGS: 198 15:51:35 -198.974486 0.0000 BFGS: 199 15:51:35 -198.974486 0.0000 BFGS: 200 15:51:35 -198.974486 0.0000 BFGS: 201 15:51:36 -198.974486 0.0000 BFGS: 202 15:51:36 -198.974486 0.0000 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 15:51:37 -197.993639 2.8420 BFGS: 1 15:51:37 -189.557214 11.8429 BFGS: 2 15:51:38 -198.574916 0.2206 BFGS: 3 15:51:38 -198.578109 0.0518 BFGS: 4 15:51:38 -198.577778 0.1277 BFGS: 5 15:51:38 -198.578321 0.0474 BFGS: 6 15:51:38 -198.578489 0.0484 BFGS: 7 15:51:38 -198.580351 0.1616 BFGS: 8 15:51:38 -198.583825 0.3212 BFGS: 9 15:51:38 -198.588552 0.4381 BFGS: 10 15:51:38 -198.593667 0.5136 BFGS: 11 15:51:38 -198.599114 0.5673 BFGS: 12 15:51:38 -198.604813 0.6075 BFGS: 13 15:51:38 -198.610705 0.6386 BFGS: 14 15:51:38 -198.616748 0.6632 BFGS: 15 15:51:38 -198.622911 0.6829 BFGS: 16 15:51:38 -198.629169 0.6987 BFGS: 17 15:51:39 -198.635504 0.7113 BFGS: 18 15:51:39 -198.641902 0.7214 BFGS: 19 15:51:39 -198.648348 0.7293 BFGS: 20 15:51:39 -198.654833 0.7354 BFGS: 21 15:51:39 -198.661348 0.7398 BFGS: 22 15:51:39 -198.667883 0.7428 BFGS: 23 15:51:39 -198.674434 0.7446 BFGS: 24 15:51:39 -198.680992 0.7453 BFGS: 25 15:51:39 -198.687552 0.7450 BFGS: 26 15:51:39 -198.694109 0.7438 BFGS: 27 15:51:39 -198.700658 0.7417 BFGS: 28 15:51:39 -198.707194 0.7389 BFGS: 29 15:51:39 -198.713713 0.7355 BFGS: 30 15:51:39 -198.720211 0.7314 BFGS: 31 15:51:39 -198.726684 0.7267 BFGS: 32 15:51:39 -198.733128 0.7215 BFGS: 33 15:51:39 -198.739539 0.7157 BFGS: 34 15:51:39 -198.745914 0.7095 BFGS: 35 15:51:39 -198.752250 0.7028 BFGS: 36 15:51:39 -198.758543 0.6958 BFGS: 37 15:51:39 -198.764789 0.6883 BFGS: 38 15:51:39 -198.770986 0.6805 BFGS: 39 15:51:39 -198.777131 0.6723 BFGS: 40 15:51:39 -198.783219 0.6637 BFGS: 41 15:51:40 -198.789249 0.6549 BFGS: 42 15:51:40 -198.795218 0.6458 BFGS: 43 15:51:40 -198.801121 0.6364 BFGS: 44 15:51:40 -198.806957 0.6267 BFGS: 45 15:51:40 -198.812722 0.6167 BFGS: 46 15:51:40 -198.818413 0.6065 BFGS: 47 15:51:40 -198.824029 0.5960 BFGS: 48 15:51:40 -198.829565 0.5854 BFGS: 49 15:51:40 -198.835019 0.5744 BFGS: 50 15:51:40 -198.840389 0.5633 BFGS: 51 15:51:40 -198.845671 0.5519 BFGS: 52 15:51:40 -198.850862 0.5403 BFGS: 53 15:51:40 -198.855961 0.5286 BFGS: 54 15:51:40 -198.860963 0.5166 BFGS: 55 15:51:40 -198.865867 0.5043 BFGS: 56 15:51:40 -198.870670 0.4919 BFGS: 57 15:51:40 -198.875368 0.4793 BFGS: 58 15:51:40 -198.879959 0.4665 BFGS: 59 15:51:40 -198.884440 0.4534 BFGS: 60 15:51:40 -198.888808 0.4402 BFGS: 61 15:51:40 -198.893060 0.4267 BFGS: 62 15:51:40 -198.897194 0.4130 BFGS: 63 15:51:40 -198.901207 0.3991 BFGS: 64 15:51:40 -198.905094 0.3850 BFGS: 65 15:51:40 -198.908854 0.3706 BFGS: 66 15:51:40 -198.912484 0.3560 BFGS: 67 15:51:40 -198.915980 0.3412 BFGS: 68 15:51:40 -198.919339 0.3262 BFGS: 69 15:51:41 -198.922558 0.3108 BFGS: 70 15:51:41 -198.925634 0.2952 BFGS: 71 15:51:41 -198.928564 0.2794 BFGS: 72 15:51:41 -198.931344 0.2633 BFGS: 73 15:51:41 -198.933986 0.2484 BFGS: 74 15:51:41 -198.936514 0.2349 BFGS: 75 15:51:41 -198.938912 0.2219 BFGS: 76 15:51:41 -198.941173 0.2083 BFGS: 77 15:51:41 -198.943293 0.1940 BFGS: 78 15:51:41 -198.945267 0.1791 BFGS: 79 15:51:41 -198.947090 0.1637 BFGS: 80 15:51:41 -198.948759 0.1478 BFGS: 81 15:51:41 -198.950270 0.1315 BFGS: 82 15:51:41 -198.951622 0.1146 BFGS: 83 15:51:41 -198.952810 0.0973 BFGS: 84 15:51:41 -198.953833 0.0795 BFGS: 85 15:51:41 -198.954689 0.0611 BFGS: 86 15:51:41 -198.955377 0.0421 BFGS: 87 15:51:41 -198.955899 0.0225 BFGS: 88 15:51:41 -198.956259 0.0109 BFGS: 89 15:51:41 -198.956471 0.0203 BFGS: 90 15:51:41 -198.956577 0.0349 BFGS: 91 15:51:41 -198.956765 0.0534 BFGS: 92 15:51:41 -198.957291 0.0893 BFGS: 93 15:51:41 -198.958240 0.1315 BFGS: 94 15:51:41 -198.959983 0.1810 BFGS: 95 15:51:41 -198.963326 0.2399 BFGS: 96 15:51:41 -198.968171 0.2656 BFGS: 97 15:51:42 -198.969496 0.1947 BFGS: 98 15:51:42 -198.970324 0.1132 BFGS: 99 15:51:42 -198.970687 0.0403 BFGS: 100 15:51:42 -198.970730 0.0118 BFGS: 101 15:51:42 -198.970739 0.0075 BFGS: 102 15:51:42 -198.970749 0.0026 BFGS: 103 15:51:42 -198.970752 0.0025 BFGS: 104 15:51:42 -198.970756 0.0028 BFGS: 105 15:51:42 -198.970761 0.0033 BFGS: 106 15:51:42 -198.970776 0.0073 BFGS: 107 15:51:42 -198.970810 0.0135 BFGS: 108 15:51:42 -198.970897 0.0230 BFGS: 109 15:51:42 -198.971087 0.0346 BFGS: 110 15:51:42 -198.971379 0.0414 BFGS: 111 15:51:42 -198.971671 0.0327 BFGS: 112 15:51:42 -198.971849 0.0056 BFGS: 113 15:51:42 -198.971863 0.0039 BFGS: 114 15:51:42 -198.971864 0.0029 BFGS: 115 15:51:42 -198.971865 0.0028 BFGS: 116 15:51:42 -198.971866 0.0031 BFGS: 117 15:51:42 -198.971867 0.0033 BFGS: 118 15:51:42 -198.971867 0.0034 BFGS: 119 15:51:42 -198.971870 0.0036 BFGS: 120 15:51:42 -198.971878 0.0040 BFGS: 121 15:51:42 -198.971896 0.0053 BFGS: 122 15:51:42 -198.971944 0.0090 BFGS: 123 15:51:42 -198.972061 0.0153 BFGS: 124 15:51:43 -198.972205 0.0192 BFGS: 125 15:51:43 -198.972366 0.0207 BFGS: 126 15:51:43 -198.972542 0.0198 BFGS: 127 15:51:43 -198.972725 0.0170 BFGS: 128 15:51:43 -198.972905 0.0133 BFGS: 129 15:51:43 -198.973074 0.0098 BFGS: 130 15:51:43 -198.973231 0.0068 BFGS: 131 15:51:43 -198.973379 0.0044 BFGS: 132 15:51:43 -198.973517 0.0031 BFGS: 133 15:51:43 -198.973644 0.0025 BFGS: 134 15:51:43 -198.973762 0.0020 BFGS: 135 15:51:43 -198.973870 0.0031 BFGS: 136 15:51:43 -198.973968 0.0046 BFGS: 137 15:51:43 -198.974055 0.0056 BFGS: 138 15:51:43 -198.974132 0.0075 BFGS: 139 15:51:43 -198.974197 0.0051 BFGS: 140 15:51:43 -198.974251 0.0166 BFGS: 141 15:51:43 -198.974297 0.0141 BFGS: 142 15:51:43 -198.974332 0.0138 BFGS: 143 15:51:43 -198.974359 0.0124 BFGS: 144 15:51:43 -198.974378 0.0116 BFGS: 145 15:51:43 -198.974395 0.0090 BFGS: 146 15:51:43 -198.974413 0.0089 BFGS: 147 15:51:44 -198.974449 0.0024 BFGS: 148 15:51:44 -198.974464 0.0151 BFGS: 149 15:51:44 -198.974483 0.0060 BFGS: 150 15:51:44 -198.974486 0.0005 BFGS: 151 15:51:44 -198.974486 0.0002 BFGS: 152 15:51:44 -198.974486 0.0001 BFGS: 153 15:51:44 -198.974486 0.0000 BFGS: 154 15:51:44 -198.974486 0.0000 BFGS: 155 15:51:44 -198.974486 0.0000 BFGS: 156 15:51:44 -198.974486 0.0000 BFGS: 157 15:51:44 -198.974486 0.0000 BFGS: 158 15:51:44 -198.974486 0.0000 BFGS: 159 15:51:44 -198.974486 0.0000 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