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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0. 0. 0.04061093] [0.95097267 0.73423873 0.27572007]] spacegroup = 167 cell = [[10.1423, 0, 0], [-5.07115, 8.7834894528029, 0], [0, 0, 13.6998]] ========================================= Step Time Energy fmax BFGS: 0 10:51:15 -265.641306 1.909399 BFGS: 1 10:51:16 -254.813073 19.626809 BFGS: 2 10:51:16 -265.772732 0.375699 BFGS: 3 10:51:17 -265.777186 0.098209 BFGS: 4 10:51:17 -265.764629 0.856426 BFGS: 5 10:51:18 -265.777490 0.007120 BFGS: 6 10:51:18 -265.777511 0.007004 BFGS: 7 10:51:19 -265.778011 0.426724 BFGS: 8 10:51:19 -265.779859 0.068018 BFGS: 9 10:51:19 -265.781277 0.010095 BFGS: 10 10:51:20 -265.717782 1.624710 BFGS: 11 10:51:20 -265.781582 0.010168 BFGS: 12 10:51:21 -265.781861 0.007660 BFGS: 13 10:51:21 -265.749845 1.180376 BFGS: 14 10:51:21 -265.782248 0.014512 BFGS: 15 10:51:22 -265.782588 0.013783 BFGS: 16 10:51:22 -265.757068 1.058811 BFGS: 17 10:51:23 -265.782946 0.018579 BFGS: 18 10:51:23 -265.783264 0.016036 BFGS: 19 10:51:24 -265.759739 1.012138 BFGS: 20 10:51:24 -265.783575 0.017299 BFGS: 21 10:51:25 -265.783852 0.013056 BFGS: 22 10:51:25 -265.761883 0.973213 BFGS: 23 10:51:26 -265.784121 0.012372 BFGS: 24 10:51:26 -265.784360 0.007493 BFGS: 25 10:51:27 -265.764266 0.927398 BFGS: 26 10:51:27 -265.784596 0.006437 BFGS: 27 10:51:27 -265.784802 0.007005 BFGS: 28 10:51:28 -265.766882 0.873932 BFGS: 29 10:51:28 -265.785012 0.007164 BFGS: 30 10:51:29 -265.785192 0.007684 BFGS: 31 10:51:29 -265.775253 0.667579 BFGS: 32 10:51:30 -265.785415 0.009149 BFGS: 33 10:51:30 -265.785594 0.015733 BFGS: 34 10:51:30 -265.782803 0.396354 BFGS: 35 10:51:31 -265.785858 0.024675 BFGS: 36 10:51:31 -265.786024 0.037005 BFGS: 37 10:51:32 -265.785962 0.175535 BFGS: 38 10:51:32 -265.786283 0.060982 BFGS: 39 10:51:33 -265.786361 0.068803 BFGS: 40 10:51:33 -265.786553 0.106174 BFGS: 41 10:51:34 -265.786705 0.083126 BFGS: 42 10:51:34 -265.787208 0.027180 BFGS: 43 10:51:35 -265.787380 0.039745 BFGS: 44 10:51:35 -265.787577 0.006230 BFGS: 45 10:51:35 -265.787500 0.074143 BFGS: 46 10:51:36 -265.787641 0.007599 BFGS: 47 10:51:36 -265.787666 0.006021 BFGS: 48 10:51:37 -265.787682 0.027453 BFGS: 49 10:51:37 -265.787710 0.007273 BFGS: 50 10:51:38 -265.787722 0.007913 BFGS: 51 10:51:38 -265.787749 0.006666 BFGS: 52 10:51:39 -265.787770 0.009380 BFGS: 53 10:51:39 -265.787815 0.017913 BFGS: 54 10:51:40 -265.787870 0.005639 BFGS: 55 10:51:40 -265.788001 0.017134 BFGS: 56 10:51:41 -265.788104 0.024647 BFGS: 57 10:51:41 -265.788081 0.042267 BFGS: 58 10:51:42 -265.788135 0.084082 BFGS: 59 10:51:42 -265.788256 0.026742 BFGS: 60 10:51:42 -265.788268 0.010955 BFGS: 61 10:51:43 -265.788308 0.030811 BFGS: 62 10:51:43 -265.788342 0.034640 BFGS: 63 10:51:44 -265.788835 0.065294 BFGS: 64 10:51:44 -265.789340 0.112034 BFGS: 65 10:51:45 -265.789302 0.045106 BFGS: 66 10:51:45 -265.789518 0.007276 BFGS: 67 10:51:45 -265.789106 0.155209 BFGS: 68 10:51:46 -265.789587 0.008735 BFGS: 69 10:51:46 -265.789617 0.017480 BFGS: 70 10:51:47 -265.789655 0.051437 BFGS: 71 10:51:47 -265.789683 0.032512 BFGS: 72 10:51:47 -265.789724 0.013309 BFGS: 73 10:51:48 -265.789781 0.003690 BFGS: 74 10:51:48 -265.789813 0.016679 BFGS: 75 10:51:49 -265.789823 0.004183 BFGS: 76 10:51:49 -265.789829 0.003704 BFGS: 77 10:51:50 -265.789832 0.003662 BFGS: 78 10:51:50 -265.789835 0.005059 BFGS: 79 10:51:50 -265.789840 0.007242 BFGS: 80 10:51:51 -265.789853 0.009901 BFGS: 81 10:51:51 -265.789884 0.012084 BFGS: 82 10:51:52 -265.789951 0.016234 BFGS: 83 10:51:52 -265.790062 0.007659 BFGS: 84 10:51:53 -265.790110 0.086269 BFGS: 85 10:51:53 -265.790154 0.023969 BFGS: 86 10:51:54 -265.790246 0.050999 BFGS: 87 10:51:54 -265.790302 0.042017 BFGS: 88 10:51:54 -265.790549 0.002532 BFGS: 89 10:51:55 -265.790820 0.027634 BFGS: 90 10:51:55 -265.791098 0.057758 BFGS: 91 10:51:56 -265.791262 0.061768 BFGS: 92 10:51:56 -265.791406 0.045594 BFGS: 93 10:51:56 -265.791530 0.039790 BFGS: 94 10:51:57 -265.791605 0.003431 BFGS: 95 10:51:57 -265.791650 0.036268 BFGS: 96 10:51:58 -265.791680 0.003256 BFGS: 97 10:51:58 -265.791687 0.003078 BFGS: 98 10:51:58 -265.791691 0.003516 BFGS: 99 10:51:59 -265.791691 0.003488 BFGS: 100 10:51:59 -265.791692 0.003876 BFGS: 101 10:51:59 -265.791693 0.004236 BFGS: 102 10:52:00 -265.791694 0.004888 BFGS: 103 10:52:00 -265.791699 0.008296 BFGS: 104 10:52:01 -265.791712 0.012732 BFGS: 105 10:52:01 -265.791746 0.013564 BFGS: 106 10:52:01 -265.791839 0.004749 BFGS: 107 10:52:02 -265.791940 0.006024 BFGS: 108 10:52:02 -265.792050 0.007415 BFGS: 109 10:52:02 -265.792165 0.009735 BFGS: 110 10:52:03 -265.792273 0.005030 BFGS: 111 10:52:03 -265.792394 0.006437 BFGS: 112 10:52:04 -265.792503 0.006848 BFGS: 113 10:52:04 -265.792618 0.007799 BFGS: 114 10:52:04 -265.792731 0.008481 BFGS: 115 10:52:05 -265.792843 0.009107 BFGS: 116 10:52:05 -265.792951 0.009631 BFGS: 117 10:52:06 -265.793058 0.010111 BFGS: 118 10:52:06 -265.793159 0.010534 BFGS: 119 10:52:07 -265.793261 0.010883 BFGS: 120 10:52:07 -265.793351 0.011397 BFGS: 121 10:52:08 -265.793446 0.011719 BFGS: 122 10:52:08 -265.793530 0.012090 BFGS: 123 10:52:08 -265.793613 0.012145 BFGS: 124 10:52:09 -265.793690 0.012214 BFGS: 125 10:52:09 -265.793763 0.012071 BFGS: 126 10:52:10 -265.793831 0.011964 BFGS: 127 10:52:10 -265.793895 0.011627 BFGS: 128 10:52:10 -265.793952 0.011387 BFGS: 129 10:52:11 -265.794006 0.010779 BFGS: 130 10:52:11 -265.794053 0.010492 BFGS: 131 10:52:11 -265.794097 0.009454 BFGS: 132 10:52:12 -265.794132 0.009219 BFGS: 133 10:52:12 -265.794165 0.010442 BFGS: 134 10:52:13 -265.794190 0.008486 BFGS: 135 10:52:13 -265.794211 0.011121 BFGS: 136 10:52:14 -265.794225 0.010273 BFGS: 137 10:52:14 -265.794236 0.012866 BFGS: 138 10:52:15 -265.794242 0.011449 BFGS: 139 10:52:15 -265.794248 0.014379 BFGS: 140 10:52:15 -265.794270 0.015267 BFGS: 141 10:52:16 -265.794324 0.022187 BFGS: 142 10:52:16 -265.794456 0.042676 BFGS: 143 10:52:17 -265.794493 0.046168 BFGS: 144 10:52:17 -265.794571 0.015808 BFGS: 145 10:52:18 -265.794598 0.012516 BFGS: 146 10:52:18 -265.794620 0.011805 BFGS: 147 10:52:19 -265.794637 0.011590 BFGS: 148 10:52:19 -265.794653 0.009007 BFGS: 149 10:52:20 -265.794662 0.004447 BFGS: 150 10:52:21 -265.794666 0.004281 BFGS: 151 10:52:21 -265.794665 0.007392 BFGS: 152 10:52:22 -265.794667 0.000183 BFGS: 153 10:52:23 -265.794667 0.000057 BFGS: 154 10:52:24 -265.794667 0.000011 BFGS: 155 10:52:24 -265.794667 0.000003 BFGS: 156 10:52:25 -265.794667 0.000001 BFGS: 157 10:52:26 -265.794667 0.000000 BFGS: 158 10:52:27 -265.794667 0.000000 BFGS: 159 10:52:28 -265.794667 0.000000 Minimization converged after 159 steps. Maximum force component: 1.2282683307605803e-09 eV/Angstrom Maximum stress component: 6.1091061977438526e-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 = [[0.00000000e+00 3.51155179e-33 3.96502760e-02] [1.00000000e+00 0.00000000e+00 4.60349724e-01] [6.66666667e-01 3.33333333e-01 3.72983609e-01] [6.66666667e-01 3.33333333e-01 7.93683057e-01] [3.33333333e-01 6.66666667e-01 7.06316943e-01] [3.33333333e-01 6.66666667e-01 1.27016391e-01] [0.00000000e+00 1.01119085e-16 9.60349724e-01] [3.88342398e-17 1.01119085e-16 5.39650276e-01] [6.66666667e-01 3.33333333e-01 2.93683057e-01] [6.66666667e-01 3.33333333e-01 8.72983609e-01] [3.33333333e-01 6.66666667e-01 6.27016391e-01] [3.33333333e-01 6.66666667e-01 2.06316943e-01] [9.59177782e-01 7.39301046e-01 2.80994271e-01] [2.60698954e-01 2.19876735e-01 2.80994271e-01] [7.80123265e-01 4.08222183e-02 2.80994271e-01] [7.39301046e-01 9.59177782e-01 2.19005729e-01] [2.19876735e-01 2.60698954e-01 2.19005729e-01] [4.08222183e-02 7.80123265e-01 2.19005729e-01] [6.25844448e-01 7.26343797e-02 6.14327604e-01] [9.27365620e-01 5.53210069e-01 6.14327604e-01] [4.46789931e-01 3.74155552e-01 6.14327604e-01] [4.05967713e-01 2.92511115e-01 5.52339062e-01] [8.86543402e-01 5.94032287e-01 5.52339062e-01] [7.07488885e-01 1.13456598e-01 5.52339062e-01] [2.92511115e-01 4.05967713e-01 9.47660938e-01] [5.94032287e-01 8.86543402e-01 9.47660938e-01] [1.13456598e-01 7.07488885e-01 9.47660938e-01] [7.26343797e-02 6.25844448e-01 8.85672396e-01] [5.53210069e-01 9.27365620e-01 8.85672396e-01] [3.74155552e-01 4.46789931e-01 8.85672396e-01] [4.08222183e-02 2.60698954e-01 7.19005729e-01] [7.39301046e-01 7.80123265e-01 7.19005729e-01] [2.19876735e-01 9.59177782e-01 7.19005729e-01] [2.60698954e-01 4.08222183e-02 7.80994271e-01] [7.80123265e-01 7.39301046e-01 7.80994271e-01] [9.59177782e-01 2.19876735e-01 7.80994271e-01] [7.07488885e-01 5.94032287e-01 5.23390625e-02] [4.05967713e-01 1.13456598e-01 5.23390625e-02] [8.86543402e-01 2.92511115e-01 5.23390625e-02] [9.27365620e-01 3.74155552e-01 1.14327604e-01] [4.46789931e-01 7.26343797e-02 1.14327604e-01] [6.25844448e-01 5.53210069e-01 1.14327604e-01] [3.74155552e-01 9.27365620e-01 3.85672396e-01] [7.26343797e-02 4.46789931e-01 3.85672396e-01] [5.53210069e-01 6.25844448e-01 3.85672396e-01] [5.94032287e-01 7.07488885e-01 4.47660938e-01] [1.13456598e-01 4.05967713e-01 4.47660938e-01] [2.92511115e-01 8.86543402e-01 4.47660938e-01]] cellpar = Cell([[9.868332905394716, 4.66178726399599e-17, 1.3367588162252434e-32], [-4.934166452697358, 8.546226989073723, 3.607652975266873e-32], [1.8413796617236843e-32, 5.940631084546806e-31, 14.106605265238128]]) forces = [[ 1.56269236e-32 -1.46306085e-32 -1.22826833e-09] [-1.68939714e-32 5.85224342e-33 1.22826833e-09] [ 2.02727657e-32 -1.17044868e-32 -1.22826833e-09] [-1.35151771e-32 8.77836510e-33 1.22826833e-09] [ 2.02727657e-32 -1.17044868e-32 -1.22826833e-09] [-8.44698571e-33 2.92612174e-33 1.22826833e-09] [-4.22349285e-33 2.92612174e-33 1.22826833e-09] [ 8.44698571e-33 -8.77836510e-33 -1.22826833e-09] [-8.44698571e-33 2.92612174e-33 1.22826833e-09] [-1.60329749e-42 -5.85224342e-33 -1.22826833e-09] [ 1.60329738e-42 5.17253364e-41 1.22826833e-09] [ 6.75758857e-33 -1.17044868e-32 -1.22826833e-09] [-3.09793593e-11 -1.89641940e-11 4.07443100e-11] [ 3.19131534e-11 -1.73468152e-11 4.07443100e-11] [-9.33794062e-13 3.63110092e-11 4.07443100e-11] [-9.33794062e-13 -3.63110092e-11 -4.07443100e-11] [-3.09793593e-11 1.89641940e-11 -4.07443100e-11] [ 3.19131534e-11 1.73468152e-11 -4.07443100e-11] [-3.09793593e-11 -1.89641940e-11 4.07443100e-11] [ 3.19131534e-11 -1.73468152e-11 4.07443100e-11] [-9.33794062e-13 3.63110092e-11 4.07443100e-11] [-9.33794062e-13 -3.63110092e-11 -4.07443100e-11] [-3.09793593e-11 1.89641940e-11 -4.07443100e-11] [ 3.19131534e-11 1.73468152e-11 -4.07443100e-11] [-3.09793593e-11 -1.89641940e-11 4.07443100e-11] [ 3.19131534e-11 -1.73468152e-11 4.07443100e-11] [-9.33794062e-13 3.63110092e-11 4.07443100e-11] [-9.33794062e-13 -3.63110092e-11 -4.07443100e-11] [-3.09793593e-11 1.89641940e-11 -4.07443100e-11] [ 3.19131534e-11 1.73468152e-11 -4.07443100e-11] [ 3.09793593e-11 1.89641940e-11 -4.07443100e-11] [-3.19131534e-11 1.73468152e-11 -4.07443100e-11] [ 9.33794062e-13 -3.63110092e-11 -4.07443100e-11] [ 9.33794062e-13 3.63110092e-11 4.07443100e-11] [ 3.09793593e-11 -1.89641940e-11 4.07443100e-11] [-3.19131534e-11 -1.73468152e-11 4.07443100e-11] [ 3.09793593e-11 1.89641940e-11 -4.07443100e-11] [-3.19131534e-11 1.73468152e-11 -4.07443100e-11] [ 9.33794062e-13 -3.63110092e-11 -4.07443100e-11] [ 9.33794062e-13 3.63110092e-11 4.07443100e-11] [ 3.09793593e-11 -1.89641940e-11 4.07443100e-11] [-3.19131534e-11 -1.73468152e-11 4.07443100e-11] [ 3.09793593e-11 1.89641940e-11 -4.07443100e-11] [-3.19131534e-11 1.73468152e-11 -4.07443100e-11] [ 9.33794062e-13 -3.63110092e-11 -4.07443100e-11] [ 9.33794062e-13 3.63110092e-11 4.07443100e-11] [ 3.09793593e-11 -1.89641940e-11 4.07443100e-11] [-3.19131534e-11 -1.73468152e-11 4.07443100e-11]] stress = [-2.55450183e-13 -2.55450183e-13 6.10910620e-12 -5.81635591e-33 2.83626637e-43 -4.76776152e-29] energy per atom = -5.432816057154224 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0. 0. 0.95856322] [0.73361234 0.95011941 0.72314134]] spacegroup = 167 cell = [[9.8146, 0, 0], [-4.9073, 8.4996929279828, 0], [0, 0, 13.4366]] ========================================= Step Time Energy fmax BFGS: 0 10:53:09 -265.654394 1.662693 BFGS: 1 10:53:10 -257.448970 17.065763 BFGS: 2 10:53:10 -265.754419 0.312186 BFGS: 3 10:53:11 -265.757696 0.077438 BFGS: 4 10:53:11 -265.751332 0.641625 BFGS: 5 10:53:12 -265.757923 0.017805 BFGS: 6 10:53:13 -265.757969 0.018764 BFGS: 7 10:53:13 -265.762300 0.120391 BFGS: 8 10:53:14 -265.766748 0.213417 BFGS: 9 10:53:14 -265.768200 0.152096 BFGS: 10 10:53:15 -265.769257 0.197925 BFGS: 11 10:53:15 -265.770241 0.350760 BFGS: 12 10:53:16 -265.772134 0.271265 BFGS: 13 10:53:16 -265.772544 0.299781 BFGS: 14 10:53:17 -265.774004 0.109257 BFGS: 15 10:53:17 -265.774569 0.045342 BFGS: 16 10:53:18 -265.775009 0.227669 BFGS: 17 10:53:18 -265.775887 0.044984 BFGS: 18 10:53:19 -265.776319 0.032365 BFGS: 19 10:53:19 -265.776552 0.176804 BFGS: 20 10:53:20 -265.777113 0.018342 BFGS: 21 10:53:21 -265.777372 0.016805 BFGS: 22 10:53:21 -265.777339 0.147211 BFGS: 23 10:53:22 -265.777763 0.020160 BFGS: 24 10:53:22 -265.777905 0.018423 BFGS: 25 10:53:22 -265.777832 0.117806 BFGS: 26 10:53:23 -265.778142 0.020174 BFGS: 27 10:53:23 -265.778236 0.019208 BFGS: 28 10:53:24 -265.778250 0.087068 BFGS: 29 10:53:24 -265.778456 0.020451 BFGS: 30 10:53:25 -265.778546 0.020458 BFGS: 31 10:53:25 -265.778738 0.049638 BFGS: 32 10:53:26 -265.778929 0.019637 BFGS: 33 10:53:26 -265.779232 0.036070 BFGS: 34 10:53:27 -265.779517 0.019821 BFGS: 35 10:53:28 -265.779879 0.035112 BFGS: 36 10:53:28 -265.780520 0.039331 BFGS: 37 10:53:29 -265.780827 0.012648 BFGS: 38 10:53:29 -265.781128 0.017735 BFGS: 39 10:53:30 -265.781521 0.018205 BFGS: 40 10:53:30 -265.781748 0.016611 BFGS: 41 10:53:31 -265.781941 0.067637 BFGS: 42 10:53:31 -265.782003 0.024270 BFGS: 43 10:53:32 -265.782051 0.046950 BFGS: 44 10:53:32 -265.782135 0.072282 BFGS: 45 10:53:33 -265.782280 0.097557 BFGS: 46 10:53:33 -265.782710 0.140625 BFGS: 47 10:53:34 -265.784951 0.133706 BFGS: 48 10:53:34 -265.781940 0.424108 BFGS: 49 10:53:35 -265.785850 0.081847 BFGS: 50 10:53:36 -265.786296 0.034644 BFGS: 51 10:53:36 -265.786393 0.112247 BFGS: 52 10:53:37 -265.786576 0.025483 BFGS: 53 10:53:37 -265.786609 0.034321 BFGS: 54 10:53:38 -265.786726 0.065465 BFGS: 55 10:53:38 -265.786839 0.068543 BFGS: 56 10:53:39 -265.787322 0.063442 BFGS: 57 10:53:39 -265.787645 0.015372 BFGS: 58 10:53:40 -265.787740 0.052736 BFGS: 59 10:53:40 -265.787847 0.007254 BFGS: 60 10:53:41 -265.787918 0.007245 BFGS: 61 10:53:41 -265.787998 0.046097 BFGS: 62 10:53:42 -265.788084 0.021448 BFGS: 63 10:53:42 -265.788112 0.011211 BFGS: 64 10:53:43 -265.788127 0.016645 BFGS: 65 10:53:43 -265.788152 0.007822 BFGS: 66 10:53:44 -265.788181 0.017039 BFGS: 67 10:53:44 -265.788265 0.022035 BFGS: 68 10:53:45 -265.788085 0.084530 BFGS: 69 10:53:45 -265.788354 0.039050 BFGS: 70 10:53:46 -265.788415 0.038087 BFGS: 71 10:53:46 -265.739998 1.361797 BFGS: 72 10:53:47 -265.788465 0.045757 BFGS: 73 10:53:47 -265.788511 0.048042 BFGS: 74 10:53:48 -265.789334 0.045944 BFGS: 75 10:53:48 -265.790115 0.014335 BFGS: 76 10:53:49 -265.790345 0.125770 BFGS: 77 10:53:49 -265.790682 0.052223 BFGS: 78 10:53:50 -265.791107 0.005702 BFGS: 79 10:53:51 -265.791525 0.022827 BFGS: 80 10:53:51 -265.791801 0.016195 BFGS: 81 10:53:52 -265.791979 0.009889 BFGS: 82 10:53:52 -265.792084 0.013510 BFGS: 83 10:53:53 -265.792126 0.021010 BFGS: 84 10:53:53 -265.792140 0.022674 BFGS: 85 10:53:54 -265.792210 0.030384 BFGS: 86 10:53:54 -265.792335 0.033768 BFGS: 87 10:53:55 -265.792622 0.012672 BFGS: 88 10:53:55 -265.792242 0.149615 BFGS: 89 10:53:56 -265.792752 0.003810 BFGS: 90 10:53:56 -265.792806 0.001470 BFGS: 91 10:53:57 -265.792831 0.048227 BFGS: 92 10:53:58 -265.792868 0.007679 BFGS: 93 10:53:58 -265.792879 0.009068 BFGS: 94 10:53:59 -265.792895 0.012762 BFGS: 95 10:53:59 -265.792900 0.005039 BFGS: 96 10:54:00 -265.792901 0.001506 BFGS: 97 10:54:00 -265.792901 0.001623 BFGS: 98 10:54:01 -265.792902 0.001838 BFGS: 99 10:54:01 -265.792902 0.002107 BFGS: 100 10:54:02 -265.792904 0.003875 BFGS: 101 10:54:02 -265.792908 0.006172 BFGS: 102 10:54:03 -265.792920 0.008670 BFGS: 103 10:54:04 -265.792948 0.009649 BFGS: 104 10:54:04 -265.793014 0.007864 BFGS: 105 10:54:05 -265.793085 0.013704 BFGS: 106 10:54:05 -265.793136 0.009680 BFGS: 107 10:54:06 -265.793209 0.011900 BFGS: 108 10:54:06 -265.793301 0.005141 BFGS: 109 10:54:07 -265.793385 0.005268 BFGS: 110 10:54:07 -265.793476 0.005499 BFGS: 111 10:54:08 -265.793554 0.005966 BFGS: 112 10:54:09 -265.793642 0.006221 BFGS: 113 10:54:09 -265.793717 0.006699 BFGS: 114 10:54:10 -265.793795 0.006846 BFGS: 115 10:54:10 -265.793866 0.007135 BFGS: 116 10:54:11 -265.793937 0.007133 BFGS: 117 10:54:11 -265.793999 0.007356 BFGS: 118 10:54:12 -265.794061 0.007147 BFGS: 119 10:54:13 -265.794114 0.007374 BFGS: 120 10:54:13 -265.794166 0.008568 BFGS: 121 10:54:14 -265.794208 0.007022 BFGS: 122 10:54:14 -265.794249 0.009771 BFGS: 123 10:54:15 -265.794281 0.008364 BFGS: 124 10:54:15 -265.794310 0.011369 BFGS: 125 10:54:16 -265.794331 0.010305 BFGS: 126 10:54:16 -265.794349 0.013721 BFGS: 127 10:54:17 -265.794360 0.011858 BFGS: 128 10:54:17 -265.794368 0.018022 BFGS: 129 10:54:18 -265.794376 0.013496 BFGS: 130 10:54:18 -265.794405 0.010697 BFGS: 131 10:54:19 -265.794485 0.018655 BFGS: 132 10:54:20 -265.794528 0.036492 BFGS: 133 10:54:20 -265.794575 0.016440 BFGS: 134 10:54:21 -265.794607 0.012801 BFGS: 135 10:54:21 -265.794631 0.011836 BFGS: 136 10:54:22 -265.794649 0.009183 BFGS: 137 10:54:22 -265.794661 0.007443 BFGS: 138 10:54:23 -265.794665 0.002602 BFGS: 139 10:54:24 -265.794664 0.008808 BFGS: 140 10:54:24 -265.794667 0.000562 BFGS: 141 10:54:25 -265.794667 0.000165 BFGS: 142 10:54:25 -265.794667 0.000063 BFGS: 143 10:54:26 -265.794667 0.000013 BFGS: 144 10:54:26 -265.794667 0.000002 BFGS: 145 10:54:26 -265.794667 0.000001 BFGS: 146 10:54:27 -265.794667 0.000000 BFGS: 147 10:54:27 -265.794667 0.000000 Minimization converged after 147 steps. Maximum force component: 4.600010668697867e-09 eV/Angstrom Maximum stress component: 4.0270666404478146e-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 = [[4.32995099e-18 8.65990197e-18 9.60349724e-01] [4.04180308e-17 9.58354518e-17 5.39650276e-01] [6.66666667e-01 3.33333333e-01 2.93683057e-01] [6.66666667e-01 3.33333333e-01 8.72983609e-01] [3.33333333e-01 6.66666667e-01 6.27016391e-01] [3.33333333e-01 6.66666667e-01 2.06316943e-01] [1.79897864e-16 3.04826159e-16 3.96502761e-02] [1.43809785e-16 2.17650610e-16 4.60349724e-01] [6.66666667e-01 3.33333333e-01 3.72983609e-01] [6.66666667e-01 3.33333333e-01 7.93683057e-01] [3.33333333e-01 6.66666667e-01 7.06316943e-01] [3.33333333e-01 6.66666667e-01 1.27016391e-01] [7.39301046e-01 9.59177782e-01 7.19005729e-01] [4.08222183e-02 7.80123264e-01 7.19005729e-01] [2.19876736e-01 2.60698954e-01 7.19005729e-01] [9.59177782e-01 7.39301046e-01 7.80994271e-01] [7.80123264e-01 4.08222183e-02 7.80994271e-01] [2.60698954e-01 2.19876736e-01 7.80994271e-01] [4.05967713e-01 2.92511115e-01 5.23390624e-02] [7.07488885e-01 1.13456598e-01 5.23390624e-02] [8.86543402e-01 5.94032287e-01 5.23390624e-02] [6.25844448e-01 7.26343795e-02 1.14327604e-01] [4.46789931e-01 3.74155552e-01 1.14327604e-01] [9.27365621e-01 5.53210069e-01 1.14327604e-01] [7.26343795e-02 6.25844448e-01 3.85672396e-01] [3.74155552e-01 4.46789931e-01 3.85672396e-01] [5.53210069e-01 9.27365621e-01 3.85672396e-01] [2.92511115e-01 4.05967713e-01 4.47660938e-01] [1.13456598e-01 7.07488885e-01 4.47660938e-01] [5.94032287e-01 8.86543402e-01 4.47660938e-01] [2.60698954e-01 4.08222183e-02 2.80994271e-01] [9.59177782e-01 2.19876736e-01 2.80994271e-01] [7.80123264e-01 7.39301046e-01 2.80994271e-01] [4.08222183e-02 2.60698954e-01 2.19005729e-01] [2.19876736e-01 9.59177782e-01 2.19005729e-01] [7.39301046e-01 7.80123264e-01 2.19005729e-01] [9.27365621e-01 3.74155552e-01 6.14327604e-01] [6.25844448e-01 5.53210069e-01 6.14327604e-01] [4.46789931e-01 7.26343795e-02 6.14327604e-01] [7.07488885e-01 5.94032287e-01 5.52339062e-01] [8.86543402e-01 2.92511115e-01 5.52339062e-01] [4.05967713e-01 1.13456598e-01 5.52339062e-01] [5.94032287e-01 7.07488885e-01 9.47660938e-01] [2.92511115e-01 8.86543402e-01 9.47660938e-01] [1.13456598e-01 4.05967713e-01 9.47660938e-01] [3.74155552e-01 9.27365621e-01 8.85672396e-01] [5.53210069e-01 6.25844448e-01 8.85672396e-01] [7.26343795e-02 4.46789931e-01 8.85672396e-01]] cellpar = Cell([[9.8683329106616, -1.2692337637451455e-17, -2.919746470708883e-17], [-4.934166455330799, 8.546226993634976, -5.554460519071459e-17], [8.541228396437446e-16, 1.677638786249787e-15, 14.106605245531853]]) forces = [[-1.15703451e-25 -2.27260726e-25 -1.91094616e-09] [ 1.15703439e-25 2.27260731e-25 1.91094616e-09] [-1.15703443e-25 -2.27260731e-25 -1.91094616e-09] [ 1.15703439e-25 2.27260729e-25 1.91094616e-09] [-1.15703444e-25 -2.27260729e-25 -1.91094616e-09] [ 1.15703438e-25 2.27260734e-25 1.91094616e-09] [ 1.15703444e-25 2.27260729e-25 1.91094616e-09] [-1.15703439e-25 -2.27260732e-25 -1.91094616e-09] [ 1.15703442e-25 2.27260729e-25 1.91094616e-09] [-1.15703440e-25 -2.27260732e-25 -1.91094616e-09] [ 1.15703444e-25 2.27260726e-25 1.91094616e-09] [-1.15703444e-25 -2.27260731e-25 -1.91094616e-09] [ 7.47117279e-13 3.57540398e-09 4.60001067e-09] [-3.09676423e-09 -1.78705497e-09 4.60001067e-09] [ 3.09601711e-09 -1.78834901e-09 4.60001067e-09] [ 3.09601711e-09 1.78834901e-09 -4.60001067e-09] [ 7.47117279e-13 -3.57540398e-09 -4.60001067e-09] [-3.09676423e-09 1.78705497e-09 -4.60001067e-09] [ 7.47117279e-13 3.57540398e-09 4.60001067e-09] [-3.09676423e-09 -1.78705497e-09 4.60001067e-09] [ 3.09601711e-09 -1.78834901e-09 4.60001067e-09] [ 3.09601711e-09 1.78834901e-09 -4.60001067e-09] [ 7.47117279e-13 -3.57540398e-09 -4.60001067e-09] [-3.09676423e-09 1.78705497e-09 -4.60001067e-09] [ 7.47117279e-13 3.57540398e-09 4.60001067e-09] [-3.09676423e-09 -1.78705497e-09 4.60001067e-09] [ 3.09601711e-09 -1.78834901e-09 4.60001067e-09] [ 3.09601711e-09 1.78834901e-09 -4.60001067e-09] [ 7.47117279e-13 -3.57540398e-09 -4.60001067e-09] [-3.09676423e-09 1.78705497e-09 -4.60001067e-09] [-7.47117279e-13 -3.57540398e-09 -4.60001067e-09] [ 3.09676423e-09 1.78705497e-09 -4.60001067e-09] [-3.09601711e-09 1.78834901e-09 -4.60001067e-09] [-3.09601711e-09 -1.78834901e-09 4.60001067e-09] [-7.47117279e-13 3.57540398e-09 4.60001067e-09] [ 3.09676423e-09 -1.78705497e-09 4.60001067e-09] [-7.47117279e-13 -3.57540398e-09 -4.60001067e-09] [ 3.09676423e-09 1.78705497e-09 -4.60001067e-09] [-3.09601711e-09 1.78834901e-09 -4.60001067e-09] [-3.09601711e-09 -1.78834901e-09 4.60001067e-09] [-7.47117279e-13 3.57540398e-09 4.60001067e-09] [ 3.09676423e-09 -1.78705497e-09 4.60001067e-09] [-7.47117279e-13 -3.57540398e-09 -4.60001067e-09] [ 3.09676423e-09 1.78705497e-09 -4.60001067e-09] [-3.09601711e-09 1.78834901e-09 -4.60001067e-09] [-3.09601711e-09 -1.78834901e-09 4.60001067e-09] [-7.47117279e-13 3.57540398e-09 4.60001067e-09] [ 3.09676423e-09 -1.78705497e-09 4.60001067e-09]] stress = [ 1.90001435e-11 1.90001435e-11 4.02706664e-11 -1.07212249e-26 -4.07694936e-27 -5.94617664e-27] energy per atom = -5.432816057153912 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Skipping parameter set 0 because of error while adding or validating property: [Errno 12] Cannot allocate memory Successfully added property instance for parameter set 1