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 15:58:22 -265.641306 1.909399 BFGS: 1 15:58:22 -254.813073 19.626809 BFGS: 2 15:58:22 -265.772732 0.375699 BFGS: 3 15:58:22 -265.777186 0.098209 BFGS: 4 15:58:22 -265.764629 0.856426 BFGS: 5 15:58:22 -265.777490 0.007120 BFGS: 6 15:58:23 -265.777511 0.007004 BFGS: 7 15:58:23 -265.778011 0.426724 BFGS: 8 15:58:23 -265.779859 0.068018 BFGS: 9 15:58:23 -265.781277 0.010095 BFGS: 10 15:58:23 -265.717782 1.624710 BFGS: 11 15:58:23 -265.781582 0.010168 BFGS: 12 15:58:24 -265.781861 0.007660 BFGS: 13 15:58:24 -265.749845 1.180376 BFGS: 14 15:58:24 -265.782248 0.014512 BFGS: 15 15:58:24 -265.782588 0.013783 BFGS: 16 15:58:24 -265.757068 1.058811 BFGS: 17 15:58:24 -265.782946 0.018579 BFGS: 18 15:58:25 -265.783264 0.016036 BFGS: 19 15:58:25 -265.759739 1.012138 BFGS: 20 15:58:26 -265.783575 0.017299 BFGS: 21 15:58:26 -265.783852 0.013056 BFGS: 22 15:58:26 -265.761883 0.973213 BFGS: 23 15:58:26 -265.784121 0.012372 BFGS: 24 15:58:26 -265.784360 0.007493 BFGS: 25 15:58:27 -265.764266 0.927398 BFGS: 26 15:58:27 -265.784596 0.006437 BFGS: 27 15:58:27 -265.784802 0.007005 BFGS: 28 15:58:28 -265.766882 0.873932 BFGS: 29 15:58:28 -265.785012 0.007164 BFGS: 30 15:58:28 -265.785192 0.007684 BFGS: 31 15:58:28 -265.775253 0.667579 BFGS: 32 15:58:29 -265.785415 0.009149 BFGS: 33 15:58:30 -265.785594 0.015733 BFGS: 34 15:58:30 -265.782803 0.396354 BFGS: 35 15:58:30 -265.785858 0.024675 BFGS: 36 15:58:31 -265.786024 0.037005 BFGS: 37 15:58:31 -265.785962 0.175535 BFGS: 38 15:58:31 -265.786283 0.060982 BFGS: 39 15:58:31 -265.786361 0.068803 BFGS: 40 15:58:31 -265.786553 0.106174 BFGS: 41 15:58:32 -265.786705 0.083126 BFGS: 42 15:58:32 -265.787208 0.027180 BFGS: 43 15:58:32 -265.787380 0.039745 BFGS: 44 15:58:32 -265.787577 0.006230 BFGS: 45 15:58:33 -265.787500 0.074143 BFGS: 46 15:58:34 -265.787641 0.007599 BFGS: 47 15:58:34 -265.787666 0.006021 BFGS: 48 15:58:34 -265.787682 0.027453 BFGS: 49 15:58:35 -265.787710 0.007273 BFGS: 50 15:58:35 -265.787722 0.007913 BFGS: 51 15:58:35 -265.787749 0.006666 BFGS: 52 15:58:35 -265.787770 0.009380 BFGS: 53 15:58:35 -265.787815 0.017913 BFGS: 54 15:58:36 -265.787870 0.005639 BFGS: 55 15:58:36 -265.788001 0.017134 BFGS: 56 15:58:36 -265.788104 0.024647 BFGS: 57 15:58:36 -265.788081 0.042268 BFGS: 58 15:58:37 -265.788135 0.084084 BFGS: 59 15:58:37 -265.788256 0.026742 BFGS: 60 15:58:37 -265.788268 0.010955 BFGS: 61 15:58:37 -265.788308 0.030811 BFGS: 62 15:58:38 -265.788342 0.034640 BFGS: 63 15:58:38 -265.788835 0.065295 BFGS: 64 15:58:39 -265.789340 0.112056 BFGS: 65 15:58:39 -265.789302 0.045112 BFGS: 66 15:58:39 -265.789518 0.007287 BFGS: 67 15:58:40 -265.789105 0.155311 BFGS: 68 15:58:40 -265.789587 0.008720 BFGS: 69 15:58:40 -265.789617 0.017469 BFGS: 70 15:58:40 -265.789655 0.051447 BFGS: 71 15:58:41 -265.789683 0.032508 BFGS: 72 15:58:41 -265.789724 0.013340 BFGS: 73 15:58:41 -265.789781 0.003690 BFGS: 74 15:58:41 -265.789813 0.016662 BFGS: 75 15:58:41 -265.789823 0.004185 BFGS: 76 15:58:41 -265.789829 0.003705 BFGS: 77 15:58:42 -265.789832 0.003661 BFGS: 78 15:58:42 -265.789835 0.005078 BFGS: 79 15:58:42 -265.789840 0.007251 BFGS: 80 15:58:43 -265.789853 0.009921 BFGS: 81 15:58:43 -265.789884 0.012072 BFGS: 82 15:58:44 -265.789951 0.016384 BFGS: 83 15:58:44 -265.790060 0.005653 BFGS: 84 15:58:45 -265.790138 0.076616 BFGS: 85 15:58:45 -265.790105 0.038366 BFGS: 86 15:58:45 -265.790250 0.046962 BFGS: 87 15:58:45 -265.790303 0.039646 BFGS: 88 15:58:45 -265.790555 0.007452 BFGS: 89 15:58:46 -265.790800 0.015502 BFGS: 90 15:58:46 -265.791077 0.035246 BFGS: 91 15:58:46 -265.791278 0.053056 BFGS: 92 15:58:47 -265.791406 0.047594 BFGS: 93 15:58:47 -265.791512 0.033285 BFGS: 94 15:58:47 -265.791593 0.025841 BFGS: 95 15:58:48 -265.791660 0.006249 BFGS: 96 15:58:48 -265.791567 0.064661 BFGS: 97 15:58:48 -265.791682 0.004351 BFGS: 98 15:58:48 -265.791688 0.003675 BFGS: 99 15:58:48 -265.791691 0.004618 BFGS: 100 15:58:48 -265.791692 0.003270 BFGS: 101 15:58:48 -265.791692 0.003875 BFGS: 102 15:58:48 -265.791693 0.004247 BFGS: 103 15:58:48 -265.791694 0.004980 BFGS: 104 15:58:49 -265.791698 0.008296 BFGS: 105 15:58:49 -265.791709 0.012088 BFGS: 106 15:58:49 -265.791735 0.012174 BFGS: 107 15:58:49 -265.791800 0.003970 BFGS: 108 15:58:49 -265.791899 0.004849 BFGS: 109 15:58:49 -265.792012 0.016647 BFGS: 110 15:58:49 -265.792101 0.004042 BFGS: 111 15:58:49 -265.792195 0.011583 BFGS: 112 15:58:49 -265.792301 0.014773 BFGS: 113 15:58:49 -265.792417 0.013674 BFGS: 114 15:58:49 -265.792536 0.011103 BFGS: 115 15:58:49 -265.792652 0.009007 BFGS: 116 15:58:49 -265.792767 0.008739 BFGS: 117 15:58:49 -265.792878 0.009163 BFGS: 118 15:58:49 -265.792987 0.009550 BFGS: 119 15:58:50 -265.793092 0.009909 BFGS: 120 15:58:50 -265.793194 0.010201 BFGS: 121 15:58:50 -265.793289 0.010564 BFGS: 122 15:58:50 -265.793388 0.010577 BFGS: 123 15:58:50 -265.793469 0.011464 BFGS: 124 15:58:50 -265.793556 0.011709 BFGS: 125 15:58:50 -265.793634 0.011875 BFGS: 126 15:58:50 -265.793710 0.011819 BFGS: 127 15:58:50 -265.793780 0.011737 BFGS: 128 15:58:50 -265.793846 0.011517 BFGS: 129 15:58:50 -265.793906 0.011262 BFGS: 130 15:58:50 -265.793961 0.010854 BFGS: 131 15:58:50 -265.794011 0.010422 BFGS: 132 15:58:50 -265.794056 0.009758 BFGS: 133 15:58:50 -265.794094 0.009167 BFGS: 134 15:58:50 -265.794128 0.009764 BFGS: 135 15:58:50 -265.794155 0.007758 BFGS: 136 15:58:50 -265.794178 0.013506 BFGS: 137 15:58:50 -265.794194 0.009244 BFGS: 138 15:58:50 -265.794205 0.013268 BFGS: 139 15:58:50 -265.794211 0.011799 BFGS: 140 15:58:50 -265.794215 0.013849 BFGS: 141 15:58:50 -265.794227 0.015636 BFGS: 142 15:58:50 -265.794256 0.019552 BFGS: 143 15:58:50 -265.794328 0.030551 BFGS: 144 15:58:50 -265.794442 0.059458 BFGS: 145 15:58:51 -265.794510 0.021630 BFGS: 146 15:58:51 -265.794555 0.008183 BFGS: 147 15:58:51 -265.794590 0.008629 BFGS: 148 15:58:51 -265.794613 0.013315 BFGS: 149 15:58:51 -265.794629 0.014332 BFGS: 150 15:58:51 -265.794643 0.012871 BFGS: 151 15:58:51 -265.794654 0.009339 BFGS: 152 15:58:51 -265.794664 0.006013 BFGS: 153 15:58:51 -265.794665 0.007680 BFGS: 154 15:58:51 -265.794667 0.001798 BFGS: 155 15:58:51 -265.794667 0.000120 BFGS: 156 15:58:51 -265.794667 0.000073 BFGS: 157 15:58:51 -265.794667 0.000026 BFGS: 158 15:58:51 -265.794667 0.000005 BFGS: 159 15:58:51 -265.794667 0.000000 BFGS: 160 15:58:51 -265.794667 0.000000 BFGS: 161 15:58:51 -265.794667 0.000000 Minimization converged after 161 steps. Maximum force component: 9.257668100565281e-09 eV/Angstrom Maximum stress component: 7.333317055919793e-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 0.00000000e+00 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 7.26343796e-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] [7.26343796e-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 5.23390624e-02] [4.05967713e-01 1.13456598e-01 5.23390624e-02] [8.86543402e-01 2.92511115e-01 5.23390624e-02] [9.27365620e-01 3.74155552e-01 1.14327604e-01] [4.46789931e-01 7.26343796e-02 1.14327604e-01] [6.25844448e-01 5.53210069e-01 1.14327604e-01] [3.74155552e-01 9.27365620e-01 3.85672396e-01] [7.26343796e-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([[9.868332907463735, 2.870841448147459e-17, 1.3360115566537423e-32], [-4.9341664537318675, 8.546226990865529, 3.605360473815768e-32], [1.8387354555248167e-32, 5.94031959997841e-31, 14.106605266532384]]) forces = [[-2.02727657e-32 1.17044871e-32 9.25766810e-09] [ 2.19621628e-32 -8.77836544e-33 -9.25766810e-09] [-1.77386700e-32 1.02414263e-32 9.25766810e-09] [ 2.02727657e-32 -1.17044871e-32 -9.25766810e-09] [-2.02727657e-32 1.17044871e-32 9.25766810e-09] [ 1.52045743e-32 -8.77836544e-33 -9.25766810e-09] [ 6.75758856e-33 -5.85224376e-33 -9.25766810e-09] [ 1.20669731e-41 3.89842249e-40 9.25766810e-09] [ 8.44698559e-34 1.17044863e-32 -9.25766810e-09] [-3.37879427e-33 3.89842249e-40 9.25766810e-09] [-1.20669727e-41 1.17044863e-32 -9.25766810e-09] [-1.01363828e-32 3.89842249e-40 9.25766810e-09] [-1.37419233e-09 -7.76903908e-10 1.92318958e-09] [ 1.35991469e-09 -8.01633515e-10 1.92318958e-09] [ 1.42776450e-11 1.57853742e-09 1.92318958e-09] [ 1.42776450e-11 -1.57853742e-09 -1.92318958e-09] [-1.37419233e-09 7.76903908e-10 -1.92318958e-09] [ 1.35991469e-09 8.01633515e-10 -1.92318958e-09] [-1.37419233e-09 -7.76903908e-10 1.92318958e-09] [ 1.35991469e-09 -8.01633515e-10 1.92318958e-09] [ 1.42776450e-11 1.57853742e-09 1.92318958e-09] [ 1.42776450e-11 -1.57853742e-09 -1.92318958e-09] [-1.37419233e-09 7.76903908e-10 -1.92318958e-09] [ 1.35991469e-09 8.01633515e-10 -1.92318958e-09] [-1.37419233e-09 -7.76903908e-10 1.92318958e-09] [ 1.35991469e-09 -8.01633515e-10 1.92318958e-09] [ 1.42776450e-11 1.57853742e-09 1.92318958e-09] [ 1.42776450e-11 -1.57853742e-09 -1.92318958e-09] [-1.37419233e-09 7.76903908e-10 -1.92318958e-09] [ 1.35991469e-09 8.01633515e-10 -1.92318958e-09] [ 1.37419233e-09 7.76903908e-10 -1.92318958e-09] [-1.35991469e-09 8.01633515e-10 -1.92318958e-09] [-1.42776450e-11 -1.57853742e-09 -1.92318958e-09] [-1.42776450e-11 1.57853742e-09 1.92318958e-09] [ 1.37419233e-09 -7.76903908e-10 1.92318958e-09] [-1.35991469e-09 -8.01633515e-10 1.92318958e-09] [ 1.37419233e-09 7.76903908e-10 -1.92318958e-09] [-1.35991469e-09 8.01633515e-10 -1.92318958e-09] [-1.42776450e-11 -1.57853742e-09 -1.92318958e-09] [-1.42776450e-11 1.57853742e-09 1.92318958e-09] [ 1.37419233e-09 -7.76903908e-10 1.92318958e-09] [-1.35991469e-09 -8.01633515e-10 1.92318958e-09] [ 1.37419233e-09 7.76903908e-10 -1.92318958e-09] [-1.35991469e-09 8.01633515e-10 -1.92318958e-09] [-1.42776450e-11 -1.57853742e-09 -1.92318958e-09] [-1.42776450e-11 1.57853742e-09 1.92318958e-09] [ 1.37419233e-09 -7.76903908e-10 1.92318958e-09] [-1.35991469e-09 -8.01633515e-10 1.92318958e-09]] stress = [-2.62558490e-12 -2.62558490e-12 -7.33331706e-11 1.38138453e-32 2.01484479e-32 -7.87844967e-29] energy per atom = -5.432816057154139 =============================================== ==== 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 15:58:58 -265.654394 1.662693 BFGS: 1 15:58:58 -257.448970 17.065763 BFGS: 2 15:58:59 -265.754419 0.312186 BFGS: 3 15:58:59 -265.757696 0.077438 BFGS: 4 15:59:00 -265.751332 0.641625 BFGS: 5 15:59:00 -265.757923 0.017805 BFGS: 6 15:59:00 -265.757969 0.018764 BFGS: 7 15:59:01 -265.762300 0.120391 BFGS: 8 15:59:01 -265.766748 0.213417 BFGS: 9 15:59:02 -265.768200 0.152096 BFGS: 10 15:59:03 -265.769257 0.197925 BFGS: 11 15:59:03 -265.770241 0.350760 BFGS: 12 15:59:04 -265.772134 0.271265 BFGS: 13 15:59:05 -265.772544 0.299781 BFGS: 14 15:59:05 -265.774004 0.109257 BFGS: 15 15:59:05 -265.774569 0.045342 BFGS: 16 15:59:06 -265.775009 0.227669 BFGS: 17 15:59:06 -265.775887 0.044984 BFGS: 18 15:59:06 -265.776319 0.032365 BFGS: 19 15:59:06 -265.776552 0.176804 BFGS: 20 15:59:07 -265.777113 0.018342 BFGS: 21 15:59:07 -265.777372 0.016805 BFGS: 22 15:59:07 -265.777339 0.147211 BFGS: 23 15:59:07 -265.777763 0.020160 BFGS: 24 15:59:08 -265.777905 0.018423 BFGS: 25 15:59:08 -265.777832 0.117806 BFGS: 26 15:59:08 -265.778142 0.020174 BFGS: 27 15:59:08 -265.778236 0.019208 BFGS: 28 15:59:09 -265.778250 0.087068 BFGS: 29 15:59:09 -265.778456 0.020451 BFGS: 30 15:59:09 -265.778546 0.020458 BFGS: 31 15:59:10 -265.778738 0.049638 BFGS: 32 15:59:10 -265.778929 0.019637 BFGS: 33 15:59:11 -265.779232 0.036070 BFGS: 34 15:59:11 -265.779517 0.019821 BFGS: 35 15:59:11 -265.779879 0.035112 BFGS: 36 15:59:11 -265.780520 0.039331 BFGS: 37 15:59:11 -265.780827 0.012648 BFGS: 38 15:59:11 -265.781128 0.017735 BFGS: 39 15:59:11 -265.781521 0.018205 BFGS: 40 15:59:11 -265.781748 0.016611 BFGS: 41 15:59:12 -265.781941 0.067637 BFGS: 42 15:59:12 -265.782003 0.024270 BFGS: 43 15:59:12 -265.782051 0.046950 BFGS: 44 15:59:12 -265.782135 0.072282 BFGS: 45 15:59:13 -265.782280 0.097557 BFGS: 46 15:59:13 -265.782710 0.140625 BFGS: 47 15:59:13 -265.784951 0.133707 BFGS: 48 15:59:13 -265.781941 0.424095 BFGS: 49 15:59:13 -265.785850 0.081847 BFGS: 50 15:59:14 -265.786296 0.034642 BFGS: 51 15:59:14 -265.786393 0.112245 BFGS: 52 15:59:14 -265.786576 0.025483 BFGS: 53 15:59:14 -265.786609 0.034321 BFGS: 54 15:59:14 -265.786726 0.065466 BFGS: 55 15:59:14 -265.786839 0.068542 BFGS: 56 15:59:14 -265.787322 0.063433 BFGS: 57 15:59:15 -265.787645 0.015369 BFGS: 58 15:59:15 -265.787740 0.052746 BFGS: 59 15:59:15 -265.787847 0.007254 BFGS: 60 15:59:15 -265.787918 0.007246 BFGS: 61 15:59:15 -265.787997 0.046115 BFGS: 62 15:59:16 -265.788084 0.021448 BFGS: 63 15:59:16 -265.788112 0.011213 BFGS: 64 15:59:16 -265.788127 0.016662 BFGS: 65 15:59:16 -265.788152 0.007824 BFGS: 66 15:59:17 -265.788181 0.017019 BFGS: 67 15:59:17 -265.788265 0.022009 BFGS: 68 15:59:17 -265.788087 0.084234 BFGS: 69 15:59:17 -265.788354 0.039027 BFGS: 70 15:59:17 -265.788415 0.038055 BFGS: 71 15:59:18 -265.740008 1.361651 BFGS: 72 15:59:18 -265.788466 0.045780 BFGS: 73 15:59:18 -265.788511 0.048075 BFGS: 74 15:59:18 -265.789332 0.046095 BFGS: 75 15:59:18 -265.790114 0.013986 BFGS: 76 15:59:18 -265.790346 0.125410 BFGS: 77 15:59:18 -265.790682 0.052103 BFGS: 78 15:59:19 -265.791107 0.005745 BFGS: 79 15:59:19 -265.791524 0.022768 BFGS: 80 15:59:19 -265.791800 0.016069 BFGS: 81 15:59:19 -265.791978 0.009909 BFGS: 82 15:59:20 -265.792083 0.013643 BFGS: 83 15:59:20 -265.792125 0.021015 BFGS: 84 15:59:20 -265.792139 0.022708 BFGS: 85 15:59:20 -265.792209 0.030374 BFGS: 86 15:59:20 -265.792334 0.033831 BFGS: 87 15:59:21 -265.792621 0.012552 BFGS: 88 15:59:21 -265.792214 0.153163 BFGS: 89 15:59:21 -265.792750 0.004107 BFGS: 90 15:59:21 -265.792804 0.001442 BFGS: 91 15:59:21 -265.792828 0.049614 BFGS: 92 15:59:21 -265.792867 0.007367 BFGS: 93 15:59:21 -265.792879 0.009143 BFGS: 94 15:59:21 -265.792894 0.013547 BFGS: 95 15:59:21 -265.792899 0.005809 BFGS: 96 15:59:21 -265.792901 0.001493 BFGS: 97 15:59:21 -265.792901 0.001612 BFGS: 98 15:59:22 -265.792901 0.001805 BFGS: 99 15:59:22 -265.792902 0.002052 BFGS: 100 15:59:22 -265.792904 0.003528 BFGS: 101 15:59:22 -265.792908 0.005709 BFGS: 102 15:59:22 -265.792918 0.008191 BFGS: 103 15:59:22 -265.792943 0.009511 BFGS: 104 15:59:22 -265.793007 0.006066 BFGS: 105 15:59:22 -265.793079 0.013560 BFGS: 106 15:59:22 -265.793127 0.010629 BFGS: 107 15:59:22 -265.793201 0.012804 BFGS: 108 15:59:22 -265.793295 0.005259 BFGS: 109 15:59:22 -265.793380 0.005293 BFGS: 110 15:59:23 -265.793472 0.005376 BFGS: 111 15:59:23 -265.793551 0.005873 BFGS: 112 15:59:23 -265.793640 0.006106 BFGS: 113 15:59:23 -265.793715 0.006609 BFGS: 114 15:59:23 -265.793795 0.006764 BFGS: 115 15:59:23 -265.793867 0.007085 BFGS: 116 15:59:23 -265.793938 0.007097 BFGS: 117 15:59:24 -265.794001 0.007346 BFGS: 118 15:59:24 -265.794064 0.007157 BFGS: 119 15:59:24 -265.794117 0.007392 BFGS: 120 15:59:24 -265.794170 0.008489 BFGS: 121 15:59:24 -265.794214 0.007069 BFGS: 122 15:59:24 -265.794255 0.009751 BFGS: 123 15:59:24 -265.794288 0.008284 BFGS: 124 15:59:24 -265.794317 0.011334 BFGS: 125 15:59:24 -265.794339 0.010169 BFGS: 126 15:59:24 -265.794357 0.013601 BFGS: 127 15:59:25 -265.794368 0.011695 BFGS: 128 15:59:25 -265.794377 0.017652 BFGS: 129 15:59:26 -265.794383 0.013199 BFGS: 130 15:59:26 -265.794408 0.011058 BFGS: 131 15:59:26 -265.794480 0.017310 BFGS: 132 15:59:26 -265.794527 0.036210 BFGS: 133 15:59:26 -265.794571 0.014424 BFGS: 134 15:59:27 -265.794604 0.009734 BFGS: 135 15:59:27 -265.794629 0.010732 BFGS: 136 15:59:27 -265.794647 0.009887 BFGS: 137 15:59:27 -265.794660 0.007306 BFGS: 138 15:59:27 -265.794665 0.002839 BFGS: 139 15:59:27 -265.794666 0.004702 BFGS: 140 15:59:27 -265.794666 0.005388 BFGS: 141 15:59:27 -265.794667 0.000076 BFGS: 142 15:59:27 -265.794667 0.000051 BFGS: 143 15:59:28 -265.794667 0.000003 BFGS: 144 15:59:28 -265.794667 0.000001 BFGS: 145 15:59:28 -265.794667 0.000000 BFGS: 146 15:59:28 -265.794667 0.000000 BFGS: 147 15:59:28 -265.794667 0.000000 Minimization converged after 147 steps. Maximum force component: 3.1503810679287783e-09 eV/Angstrom Maximum stress component: 2.0669686061559577e-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] [4.08222184e-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 4.08222184e-02 7.80994271e-01] [2.60698954e-01 2.19876736e-01 7.80994271e-01] [4.05967713e-01 2.92511115e-01 5.23390625e-02] [7.07488885e-01 1.13456598e-01 5.23390625e-02] [8.86543402e-01 5.94032287e-01 5.23390625e-02] [6.25844448e-01 7.26343794e-02 1.14327604e-01] [4.46789931e-01 3.74155552e-01 1.14327604e-01] [9.27365621e-01 5.53210069e-01 1.14327604e-01] [7.26343794e-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 4.08222184e-02 2.80994271e-01] [9.59177782e-01 2.19876736e-01 2.80994271e-01] [7.80123264e-01 7.39301046e-01 2.80994271e-01] [4.08222184e-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 7.26343794e-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] [7.26343794e-02 4.46789931e-01 8.85672396e-01]] cellpar = Cell([[9.868332908212462, -1.4130558333912467e-17, -2.920238972798185e-17], [-4.93416645410623, 8.546226991513954, -5.555458946176975e-17], [8.541144900991779e-16, 1.6776151217936269e-15, 14.106605251783972]]) forces = [[-1.90746535e-25 -3.74656186e-25 -3.15038107e-09] [ 1.90746542e-25 3.74656180e-25 3.15038107e-09] [-1.90746533e-25 -3.74656185e-25 -3.15038107e-09] [ 1.90746544e-25 3.74656187e-25 3.15038107e-09] [-1.90746542e-25 -3.74656186e-25 -3.15038107e-09] [ 1.90746544e-25 3.74656184e-25 3.15038107e-09] [ 1.90746546e-25 3.74656180e-25 3.15038107e-09] [-1.90746543e-25 -3.74656186e-25 -3.15038107e-09] [ 1.90746545e-25 3.74656188e-25 3.15038107e-09] [-1.90746538e-25 -3.74656186e-25 -3.15038107e-09] [ 1.90746542e-25 3.74656186e-25 3.15038107e-09] [-1.90746542e-25 -3.74656179e-25 -3.15038107e-09] [ 1.46880820e-10 6.47506625e-11 6.85858109e-12] [-1.29516129e-10 9.48271904e-11 6.85858109e-12] [-1.73646915e-11 -1.59577853e-10 6.85858109e-12] [-1.73646915e-11 1.59577853e-10 -6.85858109e-12] [ 1.46880820e-10 -6.47506625e-11 -6.85858109e-12] [-1.29516129e-10 -9.48271904e-11 -6.85858109e-12] [ 1.46880820e-10 6.47506625e-11 6.85858109e-12] [-1.29516129e-10 9.48271904e-11 6.85858109e-12] [-1.73646915e-11 -1.59577853e-10 6.85858109e-12] [-1.73646915e-11 1.59577853e-10 -6.85858109e-12] [ 1.46880820e-10 -6.47506625e-11 -6.85858109e-12] [-1.29516129e-10 -9.48271904e-11 -6.85858109e-12] [ 1.46880820e-10 6.47506625e-11 6.85858109e-12] [-1.29516129e-10 9.48271904e-11 6.85858109e-12] [-1.73646915e-11 -1.59577853e-10 6.85858109e-12] [-1.73646915e-11 1.59577853e-10 -6.85858109e-12] [ 1.46880820e-10 -6.47506625e-11 -6.85858109e-12] [-1.29516129e-10 -9.48271904e-11 -6.85858109e-12] [-1.46880820e-10 -6.47506625e-11 -6.85858109e-12] [ 1.29516129e-10 -9.48271904e-11 -6.85858109e-12] [ 1.73646915e-11 1.59577853e-10 -6.85858109e-12] [ 1.73646915e-11 -1.59577853e-10 6.85858109e-12] [-1.46880820e-10 6.47506625e-11 6.85858109e-12] [ 1.29516129e-10 9.48271904e-11 6.85858109e-12] [-1.46880820e-10 -6.47506625e-11 -6.85858109e-12] [ 1.29516129e-10 -9.48271904e-11 -6.85858109e-12] [ 1.73646915e-11 1.59577853e-10 -6.85858109e-12] [ 1.73646915e-11 -1.59577853e-10 6.85858109e-12] [-1.46880820e-10 6.47506625e-11 6.85858109e-12] [ 1.29516129e-10 9.48271904e-11 6.85858109e-12] [-1.46880820e-10 -6.47506625e-11 -6.85858109e-12] [ 1.29516129e-10 -9.48271904e-11 -6.85858109e-12] [ 1.73646915e-11 1.59577853e-10 -6.85858109e-12] [ 1.73646915e-11 -1.59577853e-10 6.85858109e-12] [-1.46880820e-10 6.47506625e-11 6.85858109e-12] [ 1.29516129e-10 9.48271904e-11 6.85858109e-12]] stress = [-3.58214448e-12 -3.58214448e-12 -2.06696861e-11 4.76907842e-27 1.71898600e-27 -6.25996812e-28] energy per atom = -5.4328160571541195 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0