element(s): ['N', 'O'] AFLOW prototype label: A2B3_oP20_19_2a_3a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.4257', '1.2120648', '1.7639199', '0.36325359', '0.027952122', '0.66350131', '0.072201131', '0.85793143', '0.63365299', '0.39451995', '0.11385325', '0.56045104', '0.97092952', '0.89062966', '0.5220681', '0.015982213', '0.73861701', '0.72659956'] Parameter values for parameter set 1: ['5.3017', '1.2664806', '1.7030198', '0.40149825', '0.35959026', '0.1254091', '0.079177793', '0.49936791', '0.15554839', '0.060236676', '0.60857432', '0.058190898', '0.47138086', '0.23782935', '0.21731142', '0.50546474', '0.41045029', '0.0105542'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.36325359 0.02795212 0.66350131] [0.07220113 0.85793143 0.63365299] [0.39451995 0.11385325 0.56045104] [0.97092952 0.89062966 0.5220681 ] [0.01598221 0.73861701 0.72659956]] spacegroup = 19 cell = [[5.4257, 0, 0], [0, 6.5763, 0], [0, 0, 9.5705]] ========================================= Step Time Energy fmax BFGS: 0 15:36:13 -51.806276 7.492277 BFGS: 1 15:36:13 -54.758603 2.880008 BFGS: 2 15:36:14 -55.356456 1.006238 BFGS: 3 15:36:14 -55.457399 0.912280 BFGS: 4 15:36:14 -55.496589 0.401271 BFGS: 5 15:36:14 -55.526404 0.333454 BFGS: 6 15:36:14 -55.574660 0.524536 BFGS: 7 15:36:14 -55.602586 0.498276 BFGS: 8 15:36:14 -55.662877 0.623725 BFGS: 9 15:36:14 -55.740581 1.073698 BFGS: 10 15:36:14 -55.816976 1.605054 BFGS: 11 15:36:14 -55.893526 2.158068 BFGS: 12 15:36:14 -55.992024 2.668710 BFGS: 13 15:36:14 -56.140731 3.040602 BFGS: 14 15:36:14 -56.575765 3.351366 BFGS: 15 15:36:14 -56.663517 2.274592 BFGS: 16 15:36:14 -56.785297 1.427377 BFGS: 17 15:36:14 -56.970564 1.279159 BFGS: 18 15:36:14 -57.202797 1.188195 BFGS: 19 15:36:14 -57.353929 1.152553 BFGS: 20 15:36:14 -57.512812 1.054772 BFGS: 21 15:36:14 -57.659876 0.886251 BFGS: 22 15:36:14 -57.745801 0.640605 BFGS: 23 15:36:14 -57.766450 0.386324 BFGS: 24 15:36:14 -57.779025 0.434695 BFGS: 25 15:36:14 -57.784554 0.232482 BFGS: 26 15:36:14 -57.791018 0.155607 BFGS: 27 15:36:14 -57.794168 0.125220 BFGS: 28 15:36:14 -57.797391 0.101220 BFGS: 29 15:36:14 -57.800840 0.102952 BFGS: 30 15:36:15 -57.804847 0.208552 BFGS: 31 15:36:15 -57.811008 0.305540 BFGS: 32 15:36:15 -57.820787 0.373496 BFGS: 33 15:36:15 -57.831187 0.393683 BFGS: 34 15:36:15 -57.842329 0.370663 BFGS: 35 15:36:15 -57.853655 0.315202 BFGS: 36 15:36:15 -57.864394 0.246026 BFGS: 37 15:36:15 -57.873924 0.193462 BFGS: 38 15:36:15 -57.882092 0.191291 BFGS: 39 15:36:15 -57.889151 0.186075 BFGS: 40 15:36:15 -57.895478 0.178544 BFGS: 41 15:36:15 -57.901378 0.169030 BFGS: 42 15:36:15 -57.907026 0.180953 BFGS: 43 15:36:15 -57.912488 0.194947 BFGS: 44 15:36:15 -57.917748 0.198291 BFGS: 45 15:36:15 -57.922730 0.191584 BFGS: 46 15:36:15 -57.927320 0.175550 BFGS: 47 15:36:15 -57.931374 0.150945 BFGS: 48 15:36:15 -57.938201 0.121655 BFGS: 49 15:36:15 -57.939998 0.069183 BFGS: 50 15:36:16 -57.940851 0.058912 BFGS: 51 15:36:16 -57.941397 0.057569 BFGS: 52 15:36:16 -57.942565 0.103224 BFGS: 53 15:36:16 -57.945003 0.163018 BFGS: 54 15:36:16 -57.946098 0.249667 BFGS: 55 15:36:16 -57.955438 0.297618 BFGS: 56 15:36:16 -57.960408 0.304204 BFGS: 57 15:36:16 -57.966958 0.189725 BFGS: 58 15:36:16 -57.973011 0.111779 BFGS: 59 15:36:16 -57.978913 0.079532 BFGS: 60 15:36:16 -57.980475 0.086776 BFGS: 61 15:36:16 -57.977123 0.071764 BFGS: 62 15:36:16 -57.977830 0.028763 BFGS: 63 15:36:16 -57.978042 0.022887 BFGS: 64 15:36:16 -57.978162 0.024102 BFGS: 65 15:36:16 -57.978265 0.025664 BFGS: 66 15:36:16 -57.978406 0.022825 BFGS: 67 15:36:16 -57.978507 0.013677 BFGS: 68 15:36:16 -57.978564 0.011665 BFGS: 69 15:36:17 -57.978608 0.016237 BFGS: 70 15:36:17 -57.978666 0.017375 BFGS: 71 15:36:17 -57.978822 0.028341 BFGS: 72 15:36:17 -57.979060 0.040856 BFGS: 73 15:36:17 -57.979466 0.049695 BFGS: 74 15:36:17 -57.979958 0.055374 BFGS: 75 15:36:17 -57.980444 0.054015 BFGS: 76 15:36:17 -57.980953 0.057153 BFGS: 77 15:36:17 -57.981518 0.062463 BFGS: 78 15:36:17 -57.981918 0.026408 BFGS: 79 15:36:17 -57.981963 0.037816 BFGS: 80 15:36:17 -57.982142 0.009690 BFGS: 81 15:36:17 -57.982151 0.004703 BFGS: 82 15:36:17 -57.982153 0.004851 BFGS: 83 15:36:17 -57.982158 0.004981 BFGS: 84 15:36:17 -57.982164 0.005035 BFGS: 85 15:36:17 -57.982179 0.005388 BFGS: 86 15:36:18 -57.982210 0.009665 BFGS: 87 15:36:18 -57.982283 0.017127 BFGS: 88 15:36:18 -57.982437 0.027523 BFGS: 89 15:36:18 -57.982702 0.039199 BFGS: 90 15:36:18 -57.982980 0.038774 BFGS: 91 15:36:18 -57.983161 0.013680 BFGS: 92 15:36:18 -57.983198 0.003549 BFGS: 93 15:36:18 -57.983200 0.002569 BFGS: 94 15:36:18 -57.983201 0.001853 BFGS: 95 15:36:18 -57.983202 0.001991 BFGS: 96 15:36:18 -57.983205 0.002310 BFGS: 97 15:36:18 -57.983212 0.003037 BFGS: 98 15:36:18 -57.983227 0.005566 BFGS: 99 15:36:19 -57.983259 0.008378 BFGS: 100 15:36:19 -57.983304 0.008914 BFGS: 101 15:36:19 -57.983340 0.006883 BFGS: 102 15:36:19 -57.983353 0.001797 BFGS: 103 15:36:19 -57.983355 0.000819 BFGS: 104 15:36:19 -57.983355 0.000709 BFGS: 105 15:36:19 -57.983355 0.000720 BFGS: 106 15:36:19 -57.983356 0.001092 BFGS: 107 15:36:19 -57.983357 0.001891 BFGS: 108 15:36:19 -57.983360 0.003474 BFGS: 109 15:36:19 -57.983367 0.005712 BFGS: 110 15:36:19 -57.983380 0.007829 BFGS: 111 15:36:19 -57.983398 0.007742 BFGS: 112 15:36:19 -57.983410 0.004458 BFGS: 113 15:36:19 -57.983414 0.001158 BFGS: 114 15:36:19 -57.983414 0.000814 BFGS: 115 15:36:19 -57.983414 0.000806 BFGS: 116 15:36:20 -57.983414 0.000797 BFGS: 117 15:36:20 -57.983415 0.000784 BFGS: 118 15:36:20 -57.983415 0.000801 BFGS: 119 15:36:20 -57.983416 0.001080 BFGS: 120 15:36:20 -57.983418 0.001749 BFGS: 121 15:36:20 -57.983425 0.002704 BFGS: 122 15:36:20 -57.983440 0.003719 BFGS: 123 15:36:20 -57.983470 0.006372 BFGS: 124 15:36:20 -57.983503 0.007771 BFGS: 125 15:36:20 -57.983537 0.005745 BFGS: 126 15:36:20 -57.983547 0.001815 BFGS: 127 15:36:20 -57.983548 0.005742 BFGS: 128 15:36:20 -57.983548 0.002795 BFGS: 129 15:36:20 -57.983549 0.001431 BFGS: 130 15:36:20 -57.983549 0.001730 BFGS: 131 15:36:20 -57.983549 0.001051 BFGS: 132 15:36:20 -57.983550 0.000827 BFGS: 133 15:36:21 -57.983550 0.000940 BFGS: 134 15:36:21 -57.983550 0.001192 BFGS: 135 15:36:21 -57.983550 0.001418 BFGS: 136 15:36:21 -57.983551 0.001813 BFGS: 137 15:36:21 -57.983552 0.002919 BFGS: 138 15:36:21 -57.983556 0.004388 BFGS: 139 15:36:21 -57.983564 0.005561 BFGS: 140 15:36:21 -57.983581 0.005897 BFGS: 141 15:36:21 -57.983598 0.009767 BFGS: 142 15:36:21 -57.983543 0.040329 BFGS: 143 15:36:21 -57.983613 0.008940 BFGS: 144 15:36:21 -57.983619 0.005048 BFGS: 145 15:36:21 -57.983624 0.002346 BFGS: 146 15:36:21 -57.983625 0.001202 BFGS: 147 15:36:21 -57.983625 0.001170 BFGS: 148 15:36:21 -57.983625 0.001160 BFGS: 149 15:36:22 -57.983625 0.001174 BFGS: 150 15:36:22 -57.983626 0.001199 BFGS: 151 15:36:22 -57.983626 0.001235 BFGS: 152 15:36:22 -57.983626 0.001248 BFGS: 153 15:36:22 -57.983626 0.001233 BFGS: 154 15:36:22 -57.983627 0.001205 BFGS: 155 15:36:22 -57.983627 0.001152 BFGS: 156 15:36:22 -57.983629 0.001526 BFGS: 157 15:36:22 -57.983635 0.002922 BFGS: 158 15:36:22 -57.983648 0.004521 BFGS: 159 15:36:22 -57.983668 0.013684 BFGS: 160 15:36:22 -57.983700 0.005345 BFGS: 161 15:36:22 -57.983740 0.008682 BFGS: 162 15:36:22 -57.983770 0.008525 BFGS: 163 15:36:22 -57.983774 0.007616 BFGS: 164 15:36:22 -57.983777 0.003882 BFGS: 165 15:36:22 -57.983783 0.005197 BFGS: 166 15:36:23 -57.983790 0.009271 BFGS: 167 15:36:23 -57.983797 0.004487 BFGS: 168 15:36:23 -57.983805 0.004424 BFGS: 169 15:36:23 -57.983810 0.004439 BFGS: 170 15:36:23 -57.983814 0.001120 BFGS: 171 15:36:23 -57.983809 0.009099 BFGS: 172 15:36:23 -57.983815 0.003185 BFGS: 173 15:36:23 -57.983815 0.001335 BFGS: 174 15:36:23 -57.983816 0.000551 BFGS: 175 15:36:23 -57.983816 0.000492 BFGS: 176 15:36:23 -57.983816 0.000325 BFGS: 177 15:36:23 -57.983816 0.000307 BFGS: 178 15:36:23 -57.983816 0.000409 BFGS: 179 15:36:23 -57.983816 0.000509 BFGS: 180 15:36:23 -57.983816 0.000495 BFGS: 181 15:36:23 -57.983816 0.000806 BFGS: 182 15:36:24 -57.983816 0.001108 BFGS: 183 15:36:24 -57.983816 0.001445 BFGS: 184 15:36:24 -57.983817 0.001915 BFGS: 185 15:36:24 -57.983818 0.003188 BFGS: 186 15:36:24 -57.983820 0.004349 BFGS: 187 15:36:24 -57.983822 0.003782 BFGS: 188 15:36:24 -57.983824 0.002342 BFGS: 189 15:36:24 -57.983824 0.002151 BFGS: 190 15:36:24 -57.983824 0.000539 BFGS: 191 15:36:24 -57.983824 0.000219 BFGS: 192 15:36:24 -57.983824 0.000047 BFGS: 193 15:36:24 -57.983824 0.000010 BFGS: 194 15:36:24 -57.983824 0.000003 BFGS: 195 15:36:24 -57.983824 0.000001 BFGS: 196 15:36:24 -57.983824 0.000001 BFGS: 197 15:36:24 -57.983824 0.000000 BFGS: 198 15:36:24 -57.983824 0.000000 BFGS: 199 15:36:24 -57.983824 0.000000 Minimization converged after 199 steps. Maximum force component: 4.337136165929987e-09 eV/Angstrom Maximum stress component: 6.876173734801735e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.41803779 0.00955379 0.68239633] [0.08196221 0.99044621 0.18239633] [0.58196221 0.50955379 0.81760367] [0.91803779 0.49044621 0.31760367] [0.18608341 0.85695645 0.62556839] [0.31391659 0.14304355 0.12556839] [0.81391659 0.35695645 0.87443161] [0.68608341 0.64304355 0.37443161] [0.51536991 0.08199574 0.58327149] [0.98463009 0.91800426 0.08327149] [0.48463009 0.58199574 0.91672851] [0.01536991 0.41800426 0.41672851] [0.09334961 0.93541153 0.51398134] [0.40665039 0.06458847 0.01398134] [0.90665039 0.43541153 0.98601866] [0.59334961 0.56458847 0.48601866] [0.03647483 0.83808321 0.72838223] [0.46352517 0.16191679 0.22838223] [0.96352517 0.33808321 0.77161777] [0.53647483 0.66191679 0.27161777]] cellpar = Cell([5.693354952416826, 6.980834820730769, 9.974968920862267]) forces = [[ 6.54130366e-10 3.02236436e-10 3.08858279e-09] [-6.54130366e-10 -3.02236436e-10 3.08858279e-09] [-6.54130366e-10 3.02236436e-10 -3.08858279e-09] [ 6.54130366e-10 -3.02236436e-10 -3.08858279e-09] [-8.88198024e-10 8.24549997e-10 -1.04179996e-09] [ 8.88198024e-10 -8.24549997e-10 -1.04179996e-09] [ 8.88198024e-10 8.24549997e-10 1.04179996e-09] [-8.88198024e-10 -8.24549997e-10 1.04179996e-09] [-5.16762259e-10 -1.15767387e-10 -1.56723872e-09] [ 5.16762259e-10 1.15767387e-10 -1.56723872e-09] [ 5.16762259e-10 -1.15767387e-10 1.56723872e-09] [-5.16762259e-10 1.15767387e-10 1.56723872e-09] [-6.45711595e-10 -1.65767983e-09 3.95796708e-09] [ 6.45711595e-10 1.65767983e-09 3.95796708e-09] [ 6.45711595e-10 -1.65767983e-09 -3.95796708e-09] [-6.45711595e-10 1.65767983e-09 -3.95796708e-09] [ 1.35145800e-09 1.11047406e-09 -4.33713617e-09] [-1.35145800e-09 -1.11047406e-09 -4.33713617e-09] [-1.35145800e-09 1.11047406e-09 4.33713617e-09] [ 1.35145800e-09 -1.11047406e-09 4.33713617e-09]] stress = [5.14062696e-12 5.91173692e-12 6.87617373e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.812061633543119 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.40149825 0.35959026 0.1254091 ] [0.07917779 0.49936791 0.15554839] [0.06023668 0.60857432 0.0581909 ] [0.47138086 0.23782935 0.21731142] [0.50546474 0.41045029 0.0105542 ]] spacegroup = 19 cell = [[5.3017, 0, 0], [0, 6.7145, 0], [0, 0, 9.0289]] ========================================= Step Time Energy fmax BFGS: 0 15:36:28 -51.963141 7.341020 BFGS: 1 15:36:29 -54.926508 2.719712 BFGS: 2 15:36:29 -55.535640 1.066791 BFGS: 3 15:36:29 -55.630573 0.846219 BFGS: 4 15:36:29 -55.669185 0.395001 BFGS: 5 15:36:29 -55.697393 0.225749 BFGS: 6 15:36:29 -55.725065 0.293680 BFGS: 7 15:36:29 -55.733710 0.197632 BFGS: 8 15:36:29 -55.743900 0.169463 BFGS: 9 15:36:29 -55.752311 0.181335 BFGS: 10 15:36:29 -55.761598 0.232426 BFGS: 11 15:36:29 -55.777733 0.276410 BFGS: 12 15:36:30 -55.807467 0.429906 BFGS: 13 15:36:30 -56.071578 1.138975 BFGS: 14 15:36:30 -56.101295 1.160065 BFGS: 15 15:36:30 -56.131479 1.218286 BFGS: 16 15:36:30 -56.161985 1.293205 BFGS: 17 15:36:30 -56.192745 1.374897 BFGS: 18 15:36:30 -56.223777 1.471570 BFGS: 19 15:36:30 -56.255517 1.641744 BFGS: 20 15:36:31 -56.289314 1.802195 BFGS: 21 15:36:31 -56.327823 1.948839 BFGS: 22 15:36:31 -56.374440 2.077744 BFGS: 23 15:36:31 -56.431645 2.187892 BFGS: 24 15:36:31 -56.500042 2.280548 BFGS: 25 15:36:31 -56.578789 2.357243 BFGS: 26 15:36:31 -56.666302 2.419093 BFGS: 27 15:36:31 -56.760498 2.466119 BFGS: 28 15:36:32 -56.860140 2.498005 BFGS: 29 15:36:32 -56.963428 2.513354 BFGS: 30 15:36:32 -56.769437 2.921406 BFGS: 31 15:36:32 -56.862147 2.839269 BFGS: 32 15:36:32 -56.967775 2.711443 BFGS: 33 15:36:32 -57.071879 2.602172 BFGS: 34 15:36:32 -57.177540 2.475105 BFGS: 35 15:36:32 -57.279399 2.344802 BFGS: 36 15:36:32 -57.377027 2.203346 BFGS: 37 15:36:32 -57.464160 2.094177 BFGS: 38 15:36:32 -57.551079 1.912079 BFGS: 39 15:36:32 -57.626687 1.742287 BFGS: 40 15:36:33 -57.698039 1.518322 BFGS: 41 15:36:33 -57.757510 1.321494 BFGS: 42 15:36:33 -57.811507 1.115282 BFGS: 43 15:36:33 -57.847730 0.905025 BFGS: 44 15:36:33 -57.871425 0.460995 BFGS: 45 15:36:33 -57.881887 0.244877 BFGS: 46 15:36:33 -57.888753 0.088649 BFGS: 47 15:36:33 -57.891901 0.114690 BFGS: 48 15:36:33 -57.893403 0.130387 BFGS: 49 15:36:33 -57.896524 0.161324 BFGS: 50 15:36:34 -57.899527 0.210639 BFGS: 51 15:36:34 -57.903045 0.201836 BFGS: 52 15:36:34 -57.906027 0.140080 BFGS: 53 15:36:34 -57.912756 0.170113 BFGS: 54 15:36:34 -57.911926 0.138742 BFGS: 55 15:36:34 -57.915117 0.140093 BFGS: 56 15:36:34 -57.928391 0.139863 BFGS: 57 15:36:34 -57.938535 0.167945 BFGS: 58 15:36:34 -57.947653 0.165157 BFGS: 59 15:36:34 -57.955911 0.106993 BFGS: 60 15:36:35 -57.959076 0.040403 BFGS: 61 15:36:35 -57.959826 0.034976 BFGS: 62 15:36:35 -57.960090 0.028993 BFGS: 63 15:36:35 -57.960301 0.035890 BFGS: 64 15:36:35 -57.960561 0.042145 BFGS: 65 15:36:35 -57.961094 0.058380 BFGS: 66 15:36:35 -57.962154 0.094865 BFGS: 67 15:36:35 -57.964146 0.131364 BFGS: 68 15:36:35 -57.966335 0.140604 BFGS: 69 15:36:35 -57.968780 0.150184 BFGS: 70 15:36:36 -57.971432 0.139869 BFGS: 71 15:36:36 -57.973817 0.102532 BFGS: 72 15:36:36 -57.975272 0.067125 BFGS: 73 15:36:36 -57.975904 0.033153 BFGS: 74 15:36:36 -57.976075 0.022031 BFGS: 75 15:36:36 -57.976185 0.015427 BFGS: 76 15:36:36 -57.976187 0.019296 BFGS: 77 15:36:36 -57.976213 0.009143 BFGS: 78 15:36:36 -57.976227 0.011545 BFGS: 79 15:36:36 -57.976313 0.024958 BFGS: 80 15:36:37 -57.976480 0.031691 BFGS: 81 15:36:37 -57.976945 0.048988 BFGS: 82 15:36:37 -57.977975 0.069835 BFGS: 83 15:36:37 -57.979562 0.069608 BFGS: 84 15:36:37 -57.980699 0.084518 BFGS: 85 15:36:37 -57.981798 0.072086 BFGS: 86 15:36:37 -57.982150 0.114305 BFGS: 87 15:36:37 -57.982344 0.033655 BFGS: 88 15:36:37 -57.982535 0.030498 BFGS: 89 15:36:37 -57.982619 0.029894 BFGS: 90 15:36:37 -57.982771 0.021180 BFGS: 91 15:36:37 -57.982854 0.007720 BFGS: 92 15:36:37 -57.982867 0.007979 BFGS: 93 15:36:37 -57.982886 0.009396 BFGS: 94 15:36:38 -57.982900 0.010507 BFGS: 95 15:36:38 -57.982935 0.010855 BFGS: 96 15:36:38 -57.982975 0.015501 BFGS: 97 15:36:38 -57.983023 0.019644 BFGS: 98 15:36:38 -57.983076 0.023132 BFGS: 99 15:36:38 -57.983168 0.033498 BFGS: 100 15:36:38 -57.983361 0.045753 BFGS: 101 15:36:38 -57.983765 0.070129 BFGS: 102 15:36:38 -57.984202 0.052547 BFGS: 103 15:36:38 -57.984769 0.073481 BFGS: 104 15:36:38 -57.985157 0.032754 BFGS: 105 15:36:38 -57.985349 0.023562 BFGS: 106 15:36:39 -57.985395 0.007746 BFGS: 107 15:36:39 -57.985414 0.007774 BFGS: 108 15:36:39 -57.985426 0.007760 BFGS: 109 15:36:39 -57.985434 0.007183 BFGS: 110 15:36:39 -57.985442 0.006579 BFGS: 111 15:36:39 -57.985460 0.005905 BFGS: 112 15:36:39 -57.985509 0.008726 BFGS: 113 15:36:39 -57.985627 0.013709 BFGS: 114 15:36:39 -57.985912 0.021085 BFGS: 115 15:36:39 -57.986238 0.025070 BFGS: 116 15:36:39 -57.986613 0.027197 BFGS: 117 15:36:39 -57.987020 0.031142 BFGS: 118 15:36:39 -57.987442 0.033989 BFGS: 119 15:36:39 -57.987853 0.036688 BFGS: 120 15:36:39 -57.988229 0.036412 BFGS: 121 15:36:40 -57.988527 0.047356 BFGS: 122 15:36:40 -57.988693 0.018633 BFGS: 123 15:36:40 -57.988701 0.091248 BFGS: 124 15:36:40 -57.988833 0.037104 BFGS: 125 15:36:40 -57.988897 0.024128 BFGS: 126 15:36:40 -57.989070 0.012243 BFGS: 127 15:36:40 -57.989212 0.032304 BFGS: 128 15:36:40 -57.989285 0.022582 BFGS: 129 15:36:40 -57.989330 0.007694 BFGS: 130 15:36:40 -57.989338 0.014505 BFGS: 131 15:36:40 -57.989348 0.008293 BFGS: 132 15:36:40 -57.989356 0.012756 BFGS: 133 15:36:41 -57.989384 0.023391 BFGS: 134 15:36:41 -57.989425 0.025723 BFGS: 135 15:36:41 -57.989494 0.019719 BFGS: 136 15:36:41 -57.989600 0.028420 BFGS: 137 15:36:41 -57.989720 0.029057 BFGS: 138 15:36:41 -57.989887 0.048337 BFGS: 139 15:36:41 -57.990004 0.033461 BFGS: 140 15:36:41 -57.990180 0.049619 BFGS: 141 15:36:41 -57.990342 0.048442 BFGS: 142 15:36:41 -57.990559 0.062257 BFGS: 143 15:36:41 -57.990781 0.048704 BFGS: 144 15:36:41 -57.990961 0.027447 BFGS: 145 15:36:42 -57.991064 0.021315 BFGS: 146 15:36:42 -57.991145 0.016490 BFGS: 147 15:36:42 -57.991152 0.004705 BFGS: 148 15:36:42 -57.991162 0.003761 BFGS: 149 15:36:42 -57.991167 0.004062 BFGS: 150 15:36:42 -57.991171 0.003964 BFGS: 151 15:36:42 -57.991177 0.006954 BFGS: 152 15:36:42 -57.991184 0.009225 BFGS: 153 15:36:42 -57.991201 0.013572 BFGS: 154 15:36:42 -57.991240 0.018645 BFGS: 155 15:36:42 -57.991325 0.025592 BFGS: 156 15:36:43 -57.991470 0.031275 BFGS: 157 15:36:43 -57.991632 0.037547 BFGS: 158 15:36:43 -57.991740 0.031461 BFGS: 159 15:36:43 -57.991825 0.027063 BFGS: 160 15:36:43 -57.991893 0.012030 BFGS: 161 15:36:43 -57.991918 0.013136 BFGS: 162 15:36:43 -57.991935 0.010221 BFGS: 163 15:36:43 -57.991951 0.004377 BFGS: 164 15:36:43 -57.991958 0.003015 BFGS: 165 15:36:43 -57.991958 0.002976 BFGS: 166 15:36:43 -57.991959 0.002425 BFGS: 167 15:36:43 -57.991959 0.002581 BFGS: 168 15:36:43 -57.991960 0.003170 BFGS: 169 15:36:43 -57.991963 0.004103 BFGS: 170 15:36:43 -57.991970 0.007709 BFGS: 171 15:36:43 -57.991989 0.012765 BFGS: 172 15:36:43 -57.992036 0.020276 BFGS: 173 15:36:44 -57.992130 0.028032 BFGS: 174 15:36:44 -57.992227 0.030296 BFGS: 175 15:36:44 -57.992325 0.027928 BFGS: 176 15:36:44 -57.992409 0.020924 BFGS: 177 15:36:44 -57.992460 0.014096 BFGS: 178 15:36:44 -57.992485 0.007447 BFGS: 179 15:36:44 -57.992492 0.003944 BFGS: 180 15:36:44 -57.992494 0.002648 BFGS: 181 15:36:44 -57.992494 0.001839 BFGS: 182 15:36:44 -57.992494 0.001584 BFGS: 183 15:36:44 -57.992495 0.000913 BFGS: 184 15:36:44 -57.992495 0.000607 BFGS: 185 15:36:45 -57.992495 0.000384 BFGS: 186 15:36:45 -57.992495 0.000363 BFGS: 187 15:36:45 -57.992495 0.000346 BFGS: 188 15:36:45 -57.992495 0.000442 BFGS: 189 15:36:45 -57.992495 0.000617 BFGS: 190 15:36:45 -57.992496 0.000836 BFGS: 191 15:36:45 -57.992496 0.001091 BFGS: 192 15:36:45 -57.992497 0.001332 BFGS: 193 15:36:45 -57.992499 0.001364 BFGS: 194 15:36:45 -57.992500 0.000900 BFGS: 195 15:36:45 -57.992500 0.000282 BFGS: 196 15:36:46 -57.992501 0.000043 BFGS: 197 15:36:46 -57.992501 0.000020 BFGS: 198 15:36:46 -57.992501 0.000021 BFGS: 199 15:36:46 -57.992501 0.000023 BFGS: 200 15:36:46 -57.992501 0.000027 BFGS: 201 15:36:46 -57.992501 0.000043 BFGS: 202 15:36:46 -57.992501 0.000073 BFGS: 203 15:36:46 -57.992501 0.000117 BFGS: 204 15:36:46 -57.992501 0.000169 BFGS: 205 15:36:46 -57.992501 0.000192 BFGS: 206 15:36:46 -57.992501 0.000138 BFGS: 207 15:36:46 -57.992501 0.000047 BFGS: 208 15:36:46 -57.992501 0.000005 BFGS: 209 15:36:46 -57.992501 0.000000 BFGS: 210 15:36:46 -57.992501 0.000000 BFGS: 211 15:36:47 -57.992501 0.000000 BFGS: 212 15:36:47 -57.992501 0.000000 Minimization converged after 212 steps. Maximum force component: 4.2244292296860785e-09 eV/Angstrom Maximum stress component: 4.8058566331698805e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.40430202 0.44237115 0.11811754] [0.09569798 0.55762885 0.61811754] [0.59569798 0.94237115 0.38188246] [0.90430202 0.05762885 0.88188246] [0.08093473 0.48118125 0.13157644] [0.41906527 0.51881875 0.63157644] [0.91906527 0.98118125 0.36842356] [0.58093473 0.01881875 0.86842356] [0.03854505 0.62285349 0.07925355] [0.46145495 0.37714651 0.57925355] [0.96145495 0.12285349 0.42074645] [0.53854505 0.87714651 0.92074645] [0.45070951 0.30384292 0.19613017] [0.04929049 0.69615708 0.69613017] [0.54929049 0.80384292 0.30386983] [0.95070951 0.19615708 0.80386983] [0.45819006 0.42750096 0.97880372] [0.04180994 0.57249904 0.47880372] [0.54180994 0.92750096 0.52119628] [0.95819006 0.07249904 0.02119628]] cellpar = Cell([5.386530521930946, 7.881987705069405, 9.41964719610822]) forces = [[-2.65604813e-09 4.22442923e-09 1.41847426e-09] [ 2.65604813e-09 -4.22442923e-09 1.41847426e-09] [ 2.65604813e-09 4.22442923e-09 -1.41847426e-09] [-2.65604813e-09 -4.22442923e-09 -1.41847426e-09] [-5.77841358e-10 7.72046013e-12 9.81043978e-10] [ 5.77841358e-10 -7.72046013e-12 9.81043978e-10] [ 5.77841358e-10 7.72046013e-12 -9.81043978e-10] [-5.77841358e-10 -7.72046013e-12 -9.81043978e-10] [ 8.68983558e-10 -2.78307124e-10 -1.33696897e-10] [-8.68983558e-10 2.78307124e-10 -1.33696897e-10] [-8.68983558e-10 -2.78307124e-10 1.33696897e-10] [ 8.68983558e-10 2.78307124e-10 1.33696897e-10] [ 7.47916931e-10 -2.43625877e-09 4.03746034e-10] [-7.47916931e-10 2.43625877e-09 4.03746034e-10] [-7.47916931e-10 -2.43625877e-09 -4.03746034e-10] [ 7.47916931e-10 2.43625877e-09 -4.03746034e-10] [ 2.01915093e-09 -1.37795485e-09 -2.98782198e-09] [-2.01915093e-09 1.37795485e-09 -2.98782198e-09] [-2.01915093e-09 -1.37795485e-09 2.98782198e-09] [ 2.01915093e-09 1.37795485e-09 2.98782198e-09]] stress = [-7.40390908e-12 -2.88215121e-11 -4.80585663e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.812495451267635 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1