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 17:02:02 -51.806276 7.4923 BFGS: 1 17:02:02 -54.758603 2.8800 BFGS: 2 17:02:02 -55.356456 1.0062 BFGS: 3 17:02:02 -55.457399 0.9123 BFGS: 4 17:02:02 -55.496589 0.4013 BFGS: 5 17:02:02 -55.526404 0.3335 BFGS: 6 17:02:02 -55.574660 0.5245 BFGS: 7 17:02:02 -55.602586 0.4983 BFGS: 8 17:02:02 -55.662877 0.6237 BFGS: 9 17:02:02 -55.740581 1.0737 BFGS: 10 17:02:02 -55.816976 1.6051 BFGS: 11 17:02:02 -55.893526 2.1581 BFGS: 12 17:02:02 -55.992024 2.6687 BFGS: 13 17:02:02 -56.140731 3.0406 BFGS: 14 17:02:02 -56.575765 3.3514 BFGS: 15 17:02:02 -56.663517 2.2746 BFGS: 16 17:02:02 -56.785297 1.4274 BFGS: 17 17:02:02 -56.970564 1.2792 BFGS: 18 17:02:02 -57.202797 1.1882 BFGS: 19 17:02:03 -57.353929 1.1526 BFGS: 20 17:02:03 -57.512812 1.0548 BFGS: 21 17:02:03 -57.659876 0.8863 BFGS: 22 17:02:03 -57.745801 0.6406 BFGS: 23 17:02:03 -57.766450 0.3863 BFGS: 24 17:02:03 -57.779025 0.4347 BFGS: 25 17:02:03 -57.784554 0.2325 BFGS: 26 17:02:03 -57.791018 0.1556 BFGS: 27 17:02:03 -57.794168 0.1252 BFGS: 28 17:02:03 -57.797391 0.1012 BFGS: 29 17:02:03 -57.800840 0.1030 BFGS: 30 17:02:03 -57.804847 0.2086 BFGS: 31 17:02:03 -57.811008 0.3055 BFGS: 32 17:02:03 -57.820787 0.3735 BFGS: 33 17:02:03 -57.831187 0.3937 BFGS: 34 17:02:03 -57.842329 0.3707 BFGS: 35 17:02:03 -57.853655 0.3152 BFGS: 36 17:02:03 -57.864394 0.2460 BFGS: 37 17:02:03 -57.873924 0.1935 BFGS: 38 17:02:03 -57.882092 0.1913 BFGS: 39 17:02:03 -57.889151 0.1861 BFGS: 40 17:02:03 -57.895478 0.1785 BFGS: 41 17:02:03 -57.901378 0.1690 BFGS: 42 17:02:03 -57.907026 0.1810 BFGS: 43 17:02:03 -57.912488 0.1949 BFGS: 44 17:02:03 -57.917748 0.1983 BFGS: 45 17:02:03 -57.922730 0.1916 BFGS: 46 17:02:03 -57.927320 0.1756 BFGS: 47 17:02:03 -57.931374 0.1509 BFGS: 48 17:02:03 -57.938201 0.1217 BFGS: 49 17:02:03 -57.939998 0.0692 BFGS: 50 17:02:03 -57.940851 0.0589 BFGS: 51 17:02:03 -57.941397 0.0576 BFGS: 52 17:02:03 -57.942565 0.1032 BFGS: 53 17:02:03 -57.945003 0.1630 BFGS: 54 17:02:03 -57.946098 0.2497 BFGS: 55 17:02:03 -57.955438 0.2976 BFGS: 56 17:02:03 -57.960408 0.3042 BFGS: 57 17:02:03 -57.966958 0.1897 BFGS: 58 17:02:03 -57.973011 0.1118 BFGS: 59 17:02:03 -57.978913 0.0795 BFGS: 60 17:02:03 -57.980475 0.0868 BFGS: 61 17:02:03 -57.977123 0.0718 BFGS: 62 17:02:03 -57.977830 0.0288 BFGS: 63 17:02:03 -57.978042 0.0229 BFGS: 64 17:02:03 -57.978162 0.0241 BFGS: 65 17:02:03 -57.978265 0.0257 BFGS: 66 17:02:03 -57.978406 0.0228 BFGS: 67 17:02:03 -57.978507 0.0137 BFGS: 68 17:02:03 -57.978564 0.0117 BFGS: 69 17:02:03 -57.978608 0.0162 BFGS: 70 17:02:03 -57.978666 0.0174 BFGS: 71 17:02:03 -57.978822 0.0283 BFGS: 72 17:02:03 -57.979060 0.0409 BFGS: 73 17:02:04 -57.979466 0.0497 BFGS: 74 17:02:04 -57.979958 0.0554 BFGS: 75 17:02:04 -57.980444 0.0540 BFGS: 76 17:02:04 -57.980953 0.0572 BFGS: 77 17:02:04 -57.981518 0.0625 BFGS: 78 17:02:04 -57.981918 0.0264 BFGS: 79 17:02:04 -57.981963 0.0378 BFGS: 80 17:02:04 -57.982142 0.0097 BFGS: 81 17:02:04 -57.982151 0.0047 BFGS: 82 17:02:04 -57.982153 0.0049 BFGS: 83 17:02:04 -57.982158 0.0050 BFGS: 84 17:02:04 -57.982164 0.0050 BFGS: 85 17:02:04 -57.982179 0.0054 BFGS: 86 17:02:04 -57.982210 0.0097 BFGS: 87 17:02:04 -57.982283 0.0171 BFGS: 88 17:02:04 -57.982437 0.0275 BFGS: 89 17:02:04 -57.982702 0.0392 BFGS: 90 17:02:04 -57.982980 0.0388 BFGS: 91 17:02:04 -57.983161 0.0137 BFGS: 92 17:02:04 -57.983198 0.0035 BFGS: 93 17:02:04 -57.983200 0.0026 BFGS: 94 17:02:04 -57.983201 0.0019 BFGS: 95 17:02:04 -57.983202 0.0020 BFGS: 96 17:02:04 -57.983205 0.0023 BFGS: 97 17:02:04 -57.983212 0.0030 BFGS: 98 17:02:04 -57.983227 0.0056 BFGS: 99 17:02:04 -57.983259 0.0084 BFGS: 100 17:02:04 -57.983304 0.0089 BFGS: 101 17:02:04 -57.983340 0.0069 BFGS: 102 17:02:04 -57.983353 0.0018 BFGS: 103 17:02:04 -57.983355 0.0008 BFGS: 104 17:02:04 -57.983355 0.0007 BFGS: 105 17:02:04 -57.983355 0.0007 BFGS: 106 17:02:04 -57.983356 0.0011 BFGS: 107 17:02:04 -57.983357 0.0019 BFGS: 108 17:02:04 -57.983360 0.0035 BFGS: 109 17:02:04 -57.983367 0.0057 BFGS: 110 17:02:04 -57.983380 0.0078 BFGS: 111 17:02:04 -57.983398 0.0077 BFGS: 112 17:02:04 -57.983410 0.0045 BFGS: 113 17:02:04 -57.983414 0.0012 BFGS: 114 17:02:04 -57.983414 0.0008 BFGS: 115 17:02:04 -57.983414 0.0008 BFGS: 116 17:02:04 -57.983414 0.0008 BFGS: 117 17:02:04 -57.983415 0.0008 BFGS: 118 17:02:04 -57.983415 0.0008 BFGS: 119 17:02:04 -57.983416 0.0011 BFGS: 120 17:02:04 -57.983418 0.0017 BFGS: 121 17:02:04 -57.983425 0.0027 BFGS: 122 17:02:04 -57.983440 0.0037 BFGS: 123 17:02:04 -57.983470 0.0064 BFGS: 124 17:02:04 -57.983503 0.0078 BFGS: 125 17:02:04 -57.983537 0.0057 BFGS: 126 17:02:04 -57.983547 0.0018 BFGS: 127 17:02:04 -57.983548 0.0057 BFGS: 128 17:02:04 -57.983548 0.0028 BFGS: 129 17:02:04 -57.983549 0.0014 BFGS: 130 17:02:04 -57.983549 0.0017 BFGS: 131 17:02:05 -57.983549 0.0011 BFGS: 132 17:02:05 -57.983550 0.0008 BFGS: 133 17:02:05 -57.983550 0.0009 BFGS: 134 17:02:05 -57.983550 0.0012 BFGS: 135 17:02:05 -57.983550 0.0014 BFGS: 136 17:02:05 -57.983551 0.0018 BFGS: 137 17:02:05 -57.983552 0.0029 BFGS: 138 17:02:05 -57.983556 0.0044 BFGS: 139 17:02:05 -57.983564 0.0056 BFGS: 140 17:02:05 -57.983581 0.0059 BFGS: 141 17:02:05 -57.983598 0.0098 BFGS: 142 17:02:05 -57.983543 0.0403 BFGS: 143 17:02:05 -57.983613 0.0089 BFGS: 144 17:02:05 -57.983619 0.0050 BFGS: 145 17:02:05 -57.983624 0.0023 BFGS: 146 17:02:05 -57.983625 0.0012 BFGS: 147 17:02:05 -57.983625 0.0012 BFGS: 148 17:02:05 -57.983625 0.0012 BFGS: 149 17:02:05 -57.983625 0.0012 BFGS: 150 17:02:05 -57.983626 0.0012 BFGS: 151 17:02:05 -57.983626 0.0012 BFGS: 152 17:02:05 -57.983626 0.0012 BFGS: 153 17:02:05 -57.983626 0.0012 BFGS: 154 17:02:05 -57.983627 0.0012 BFGS: 155 17:02:05 -57.983627 0.0012 BFGS: 156 17:02:05 -57.983629 0.0015 BFGS: 157 17:02:05 -57.983635 0.0029 BFGS: 158 17:02:05 -57.983648 0.0045 BFGS: 159 17:02:05 -57.983668 0.0137 BFGS: 160 17:02:05 -57.983700 0.0053 BFGS: 161 17:02:05 -57.983740 0.0087 BFGS: 162 17:02:05 -57.983770 0.0085 BFGS: 163 17:02:05 -57.983774 0.0076 BFGS: 164 17:02:05 -57.983777 0.0039 BFGS: 165 17:02:05 -57.983783 0.0052 BFGS: 166 17:02:05 -57.983790 0.0093 BFGS: 167 17:02:05 -57.983797 0.0045 BFGS: 168 17:02:05 -57.983805 0.0044 BFGS: 169 17:02:05 -57.983810 0.0044 BFGS: 170 17:02:05 -57.983814 0.0011 BFGS: 171 17:02:05 -57.983809 0.0091 BFGS: 172 17:02:05 -57.983815 0.0032 BFGS: 173 17:02:05 -57.983815 0.0013 BFGS: 174 17:02:05 -57.983816 0.0006 BFGS: 175 17:02:05 -57.983816 0.0005 BFGS: 176 17:02:05 -57.983816 0.0003 BFGS: 177 17:02:05 -57.983816 0.0003 BFGS: 178 17:02:05 -57.983816 0.0004 BFGS: 179 17:02:05 -57.983816 0.0005 BFGS: 180 17:02:05 -57.983816 0.0005 BFGS: 181 17:02:05 -57.983816 0.0008 BFGS: 182 17:02:05 -57.983816 0.0011 BFGS: 183 17:02:05 -57.983816 0.0014 BFGS: 184 17:02:05 -57.983817 0.0019 BFGS: 185 17:02:05 -57.983818 0.0032 BFGS: 186 17:02:05 -57.983820 0.0043 BFGS: 187 17:02:05 -57.983822 0.0038 BFGS: 188 17:02:05 -57.983824 0.0023 BFGS: 189 17:02:05 -57.983824 0.0022 BFGS: 190 17:02:05 -57.983824 0.0005 BFGS: 191 17:02:06 -57.983824 0.0002 BFGS: 192 17:02:06 -57.983824 0.0000 BFGS: 193 17:02:06 -57.983824 0.0000 BFGS: 194 17:02:06 -57.983824 0.0000 BFGS: 195 17:02:06 -57.983824 0.0000 BFGS: 196 17:02:06 -57.983824 0.0000 BFGS: 197 17:02:06 -57.983824 0.0000 BFGS: 198 17:02:06 -57.983824 0.0000 BFGS: 199 17:02:06 -57.983824 0.0000 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 17:02:08 -51.963141 7.3410 BFGS: 1 17:02:08 -54.926508 2.7197 BFGS: 2 17:02:08 -55.535640 1.0668 BFGS: 3 17:02:08 -55.630573 0.8462 BFGS: 4 17:02:08 -55.669185 0.3950 BFGS: 5 17:02:08 -55.697393 0.2257 BFGS: 6 17:02:08 -55.725065 0.2937 BFGS: 7 17:02:08 -55.733710 0.1976 BFGS: 8 17:02:08 -55.743900 0.1695 BFGS: 9 17:02:08 -55.752311 0.1813 BFGS: 10 17:02:08 -55.761598 0.2324 BFGS: 11 17:02:08 -55.777733 0.2764 BFGS: 12 17:02:08 -55.807467 0.4299 BFGS: 13 17:02:08 -56.071578 1.1390 BFGS: 14 17:02:08 -56.101295 1.1601 BFGS: 15 17:02:08 -56.131479 1.2183 BFGS: 16 17:02:08 -56.161985 1.2932 BFGS: 17 17:02:08 -56.192745 1.3749 BFGS: 18 17:02:08 -56.223777 1.4716 BFGS: 19 17:02:08 -56.255517 1.6417 BFGS: 20 17:02:08 -56.289314 1.8022 BFGS: 21 17:02:08 -56.327823 1.9488 BFGS: 22 17:02:08 -56.374440 2.0777 BFGS: 23 17:02:08 -56.431645 2.1879 BFGS: 24 17:02:08 -56.500042 2.2805 BFGS: 25 17:02:08 -56.578789 2.3572 BFGS: 26 17:02:08 -56.666302 2.4191 BFGS: 27 17:02:08 -56.760498 2.4661 BFGS: 28 17:02:08 -56.860140 2.4980 BFGS: 29 17:02:08 -56.963428 2.5134 BFGS: 30 17:02:08 -56.769437 2.9214 BFGS: 31 17:02:08 -56.862147 2.8393 BFGS: 32 17:02:08 -56.967775 2.7114 BFGS: 33 17:02:08 -57.071879 2.6022 BFGS: 34 17:02:08 -57.177540 2.4751 BFGS: 35 17:02:08 -57.279399 2.3448 BFGS: 36 17:02:08 -57.377027 2.2033 BFGS: 37 17:02:08 -57.464160 2.0942 BFGS: 38 17:02:08 -57.551079 1.9121 BFGS: 39 17:02:08 -57.626687 1.7423 BFGS: 40 17:02:08 -57.698039 1.5183 BFGS: 41 17:02:08 -57.757510 1.3215 BFGS: 42 17:02:08 -57.811507 1.1153 BFGS: 43 17:02:08 -57.847730 0.9050 BFGS: 44 17:02:08 -57.871425 0.4610 BFGS: 45 17:02:08 -57.881887 0.2449 BFGS: 46 17:02:08 -57.888753 0.0886 BFGS: 47 17:02:08 -57.891901 0.1147 BFGS: 48 17:02:08 -57.893403 0.1304 BFGS: 49 17:02:08 -57.896524 0.1613 BFGS: 50 17:02:08 -57.899527 0.2106 BFGS: 51 17:02:09 -57.903045 0.2018 BFGS: 52 17:02:09 -57.906027 0.1401 BFGS: 53 17:02:09 -57.912756 0.1701 BFGS: 54 17:02:09 -57.911926 0.1387 BFGS: 55 17:02:09 -57.915117 0.1401 BFGS: 56 17:02:09 -57.928391 0.1399 BFGS: 57 17:02:09 -57.938535 0.1679 BFGS: 58 17:02:09 -57.947653 0.1652 BFGS: 59 17:02:09 -57.955911 0.1070 BFGS: 60 17:02:09 -57.959076 0.0404 BFGS: 61 17:02:09 -57.959826 0.0350 BFGS: 62 17:02:09 -57.960090 0.0290 BFGS: 63 17:02:09 -57.960301 0.0359 BFGS: 64 17:02:09 -57.960561 0.0421 BFGS: 65 17:02:09 -57.961094 0.0584 BFGS: 66 17:02:09 -57.962154 0.0949 BFGS: 67 17:02:09 -57.964146 0.1314 BFGS: 68 17:02:09 -57.966335 0.1406 BFGS: 69 17:02:09 -57.968780 0.1502 BFGS: 70 17:02:09 -57.971432 0.1399 BFGS: 71 17:02:09 -57.973817 0.1025 BFGS: 72 17:02:09 -57.975272 0.0671 BFGS: 73 17:02:09 -57.975904 0.0332 BFGS: 74 17:02:09 -57.976075 0.0220 BFGS: 75 17:02:09 -57.976185 0.0154 BFGS: 76 17:02:09 -57.976187 0.0193 BFGS: 77 17:02:09 -57.976213 0.0091 BFGS: 78 17:02:09 -57.976227 0.0115 BFGS: 79 17:02:09 -57.976313 0.0250 BFGS: 80 17:02:09 -57.976480 0.0317 BFGS: 81 17:02:09 -57.976945 0.0490 BFGS: 82 17:02:09 -57.977975 0.0698 BFGS: 83 17:02:09 -57.979562 0.0696 BFGS: 84 17:02:09 -57.980699 0.0845 BFGS: 85 17:02:09 -57.981798 0.0721 BFGS: 86 17:02:09 -57.982150 0.1143 BFGS: 87 17:02:09 -57.982344 0.0337 BFGS: 88 17:02:09 -57.982535 0.0305 BFGS: 89 17:02:09 -57.982619 0.0299 BFGS: 90 17:02:09 -57.982771 0.0212 BFGS: 91 17:02:09 -57.982854 0.0077 BFGS: 92 17:02:09 -57.982867 0.0080 BFGS: 93 17:02:09 -57.982886 0.0094 BFGS: 94 17:02:09 -57.982900 0.0105 BFGS: 95 17:02:09 -57.982935 0.0109 BFGS: 96 17:02:09 -57.982975 0.0155 BFGS: 97 17:02:09 -57.983023 0.0196 BFGS: 98 17:02:09 -57.983076 0.0231 BFGS: 99 17:02:09 -57.983168 0.0335 BFGS: 100 17:02:09 -57.983361 0.0458 BFGS: 101 17:02:09 -57.983765 0.0701 BFGS: 102 17:02:09 -57.984202 0.0525 BFGS: 103 17:02:09 -57.984769 0.0735 BFGS: 104 17:02:09 -57.985157 0.0328 BFGS: 105 17:02:09 -57.985349 0.0236 BFGS: 106 17:02:09 -57.985395 0.0077 BFGS: 107 17:02:09 -57.985414 0.0078 BFGS: 108 17:02:09 -57.985426 0.0078 BFGS: 109 17:02:09 -57.985434 0.0072 BFGS: 110 17:02:10 -57.985442 0.0066 BFGS: 111 17:02:10 -57.985460 0.0059 BFGS: 112 17:02:10 -57.985509 0.0087 BFGS: 113 17:02:10 -57.985627 0.0137 BFGS: 114 17:02:10 -57.985912 0.0211 BFGS: 115 17:02:10 -57.986238 0.0251 BFGS: 116 17:02:10 -57.986613 0.0272 BFGS: 117 17:02:10 -57.987020 0.0311 BFGS: 118 17:02:10 -57.987442 0.0340 BFGS: 119 17:02:10 -57.987853 0.0367 BFGS: 120 17:02:10 -57.988229 0.0364 BFGS: 121 17:02:10 -57.988527 0.0474 BFGS: 122 17:02:10 -57.988693 0.0186 BFGS: 123 17:02:10 -57.988701 0.0912 BFGS: 124 17:02:10 -57.988833 0.0371 BFGS: 125 17:02:10 -57.988897 0.0241 BFGS: 126 17:02:10 -57.989070 0.0122 BFGS: 127 17:02:10 -57.989212 0.0323 BFGS: 128 17:02:10 -57.989285 0.0226 BFGS: 129 17:02:10 -57.989330 0.0077 BFGS: 130 17:02:10 -57.989338 0.0145 BFGS: 131 17:02:10 -57.989348 0.0083 BFGS: 132 17:02:10 -57.989356 0.0128 BFGS: 133 17:02:10 -57.989384 0.0234 BFGS: 134 17:02:10 -57.989425 0.0257 BFGS: 135 17:02:10 -57.989494 0.0197 BFGS: 136 17:02:10 -57.989600 0.0284 BFGS: 137 17:02:10 -57.989720 0.0291 BFGS: 138 17:02:10 -57.989887 0.0483 BFGS: 139 17:02:10 -57.990004 0.0335 BFGS: 140 17:02:10 -57.990180 0.0496 BFGS: 141 17:02:10 -57.990342 0.0484 BFGS: 142 17:02:10 -57.990559 0.0623 BFGS: 143 17:02:10 -57.990781 0.0487 BFGS: 144 17:02:10 -57.990961 0.0274 BFGS: 145 17:02:10 -57.991064 0.0213 BFGS: 146 17:02:10 -57.991145 0.0165 BFGS: 147 17:02:10 -57.991152 0.0047 BFGS: 148 17:02:10 -57.991162 0.0038 BFGS: 149 17:02:10 -57.991167 0.0041 BFGS: 150 17:02:10 -57.991171 0.0040 BFGS: 151 17:02:10 -57.991177 0.0070 BFGS: 152 17:02:10 -57.991184 0.0092 BFGS: 153 17:02:10 -57.991201 0.0136 BFGS: 154 17:02:10 -57.991240 0.0186 BFGS: 155 17:02:10 -57.991325 0.0256 BFGS: 156 17:02:10 -57.991470 0.0313 BFGS: 157 17:02:10 -57.991632 0.0375 BFGS: 158 17:02:10 -57.991740 0.0315 BFGS: 159 17:02:10 -57.991825 0.0271 BFGS: 160 17:02:10 -57.991893 0.0120 BFGS: 161 17:02:10 -57.991918 0.0131 BFGS: 162 17:02:10 -57.991935 0.0102 BFGS: 163 17:02:10 -57.991951 0.0044 BFGS: 164 17:02:10 -57.991958 0.0030 BFGS: 165 17:02:10 -57.991958 0.0030 BFGS: 166 17:02:10 -57.991959 0.0024 BFGS: 167 17:02:10 -57.991959 0.0026 BFGS: 168 17:02:10 -57.991960 0.0032 BFGS: 169 17:02:10 -57.991963 0.0041 BFGS: 170 17:02:10 -57.991970 0.0077 BFGS: 171 17:02:11 -57.991989 0.0128 BFGS: 172 17:02:11 -57.992036 0.0203 BFGS: 173 17:02:11 -57.992130 0.0280 BFGS: 174 17:02:11 -57.992227 0.0303 BFGS: 175 17:02:11 -57.992325 0.0279 BFGS: 176 17:02:11 -57.992409 0.0209 BFGS: 177 17:02:11 -57.992460 0.0141 BFGS: 178 17:02:11 -57.992485 0.0074 BFGS: 179 17:02:11 -57.992492 0.0039 BFGS: 180 17:02:11 -57.992494 0.0026 BFGS: 181 17:02:11 -57.992494 0.0018 BFGS: 182 17:02:11 -57.992494 0.0016 BFGS: 183 17:02:11 -57.992495 0.0009 BFGS: 184 17:02:11 -57.992495 0.0006 BFGS: 185 17:02:11 -57.992495 0.0004 BFGS: 186 17:02:11 -57.992495 0.0004 BFGS: 187 17:02:11 -57.992495 0.0003 BFGS: 188 17:02:11 -57.992495 0.0004 BFGS: 189 17:02:11 -57.992495 0.0006 BFGS: 190 17:02:11 -57.992496 0.0008 BFGS: 191 17:02:11 -57.992496 0.0011 BFGS: 192 17:02:11 -57.992497 0.0013 BFGS: 193 17:02:11 -57.992499 0.0014 BFGS: 194 17:02:11 -57.992500 0.0009 BFGS: 195 17:02:11 -57.992500 0.0003 BFGS: 196 17:02:11 -57.992501 0.0000 BFGS: 197 17:02:11 -57.992501 0.0000 BFGS: 198 17:02:11 -57.992501 0.0000 BFGS: 199 17:02:11 -57.992501 0.0000 BFGS: 200 17:02:11 -57.992501 0.0000 BFGS: 201 17:02:11 -57.992501 0.0000 BFGS: 202 17:02:11 -57.992501 0.0001 BFGS: 203 17:02:11 -57.992501 0.0001 BFGS: 204 17:02:11 -57.992501 0.0002 BFGS: 205 17:02:11 -57.992501 0.0002 BFGS: 206 17:02:11 -57.992501 0.0001 BFGS: 207 17:02:11 -57.992501 0.0000 BFGS: 208 17:02:11 -57.992501 0.0000 BFGS: 209 17:02:11 -57.992501 0.0000 BFGS: 210 17:02:11 -57.992501 0.0000 BFGS: 211 17:02:11 -57.992501 0.0000 BFGS: 212 17:02:11 -57.992501 0.0000 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