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 15:50:37 -265.641306 1.9094 BFGS: 1 15:50:38 -254.813073 19.6268 BFGS: 2 15:50:38 -265.772732 0.3757 BFGS: 3 15:50:38 -265.777186 0.0982 BFGS: 4 15:50:39 -265.764629 0.8564 BFGS: 5 15:50:39 -265.777490 0.0071 BFGS: 6 15:50:39 -265.777511 0.0070 BFGS: 7 15:50:39 -265.778011 0.4267 BFGS: 8 15:50:39 -265.779859 0.0680 BFGS: 9 15:50:39 -265.781277 0.0101 BFGS: 10 15:50:39 -265.717782 1.6247 BFGS: 11 15:50:39 -265.781582 0.0102 BFGS: 12 15:50:39 -265.781861 0.0077 BFGS: 13 15:50:39 -265.749845 1.1804 BFGS: 14 15:50:39 -265.782248 0.0145 BFGS: 15 15:50:39 -265.782588 0.0138 BFGS: 16 15:50:39 -265.757068 1.0588 BFGS: 17 15:50:39 -265.782946 0.0186 BFGS: 18 15:50:39 -265.783264 0.0160 BFGS: 19 15:50:39 -265.759739 1.0121 BFGS: 20 15:50:39 -265.783575 0.0173 BFGS: 21 15:50:39 -265.783852 0.0131 BFGS: 22 15:50:39 -265.761883 0.9732 BFGS: 23 15:50:39 -265.784121 0.0124 BFGS: 24 15:50:40 -265.784360 0.0075 BFGS: 25 15:50:40 -265.764266 0.9274 BFGS: 26 15:50:40 -265.784596 0.0064 BFGS: 27 15:50:40 -265.784802 0.0070 BFGS: 28 15:50:40 -265.766882 0.8739 BFGS: 29 15:50:40 -265.785012 0.0072 BFGS: 30 15:50:41 -265.785192 0.0077 BFGS: 31 15:50:41 -265.775253 0.6676 BFGS: 32 15:50:41 -265.785415 0.0091 BFGS: 33 15:50:41 -265.785594 0.0157 BFGS: 34 15:50:41 -265.782803 0.3964 BFGS: 35 15:50:41 -265.785858 0.0247 BFGS: 36 15:50:41 -265.786024 0.0370 BFGS: 37 15:50:41 -265.785962 0.1755 BFGS: 38 15:50:41 -265.786283 0.0610 BFGS: 39 15:50:41 -265.786361 0.0688 BFGS: 40 15:50:41 -265.786553 0.1062 BFGS: 41 15:50:41 -265.786705 0.0831 BFGS: 42 15:50:41 -265.787208 0.0272 BFGS: 43 15:50:41 -265.787380 0.0397 BFGS: 44 15:50:41 -265.787577 0.0062 BFGS: 45 15:50:42 -265.787500 0.0741 BFGS: 46 15:50:42 -265.787641 0.0076 BFGS: 47 15:50:42 -265.787666 0.0060 BFGS: 48 15:50:42 -265.787682 0.0275 BFGS: 49 15:50:42 -265.787710 0.0073 BFGS: 50 15:50:42 -265.787722 0.0079 BFGS: 51 15:50:42 -265.787749 0.0067 BFGS: 52 15:50:42 -265.787770 0.0094 BFGS: 53 15:50:43 -265.787815 0.0179 BFGS: 54 15:50:43 -265.787870 0.0056 BFGS: 55 15:50:43 -265.788001 0.0171 BFGS: 56 15:50:43 -265.788104 0.0246 BFGS: 57 15:50:43 -265.788081 0.0423 BFGS: 58 15:50:43 -265.788135 0.0841 BFGS: 59 15:50:43 -265.788256 0.0267 BFGS: 60 15:50:43 -265.788268 0.0110 BFGS: 61 15:50:43 -265.788308 0.0308 BFGS: 62 15:50:44 -265.788342 0.0346 BFGS: 63 15:50:44 -265.788835 0.0653 BFGS: 64 15:50:44 -265.789340 0.1120 BFGS: 65 15:50:44 -265.789302 0.0451 BFGS: 66 15:50:44 -265.789518 0.0073 BFGS: 67 15:50:44 -265.789106 0.1552 BFGS: 68 15:50:45 -265.789587 0.0087 BFGS: 69 15:50:45 -265.789617 0.0175 BFGS: 70 15:50:45 -265.789655 0.0514 BFGS: 71 15:50:45 -265.789683 0.0325 BFGS: 72 15:50:46 -265.789724 0.0133 BFGS: 73 15:50:46 -265.789781 0.0037 BFGS: 74 15:50:46 -265.789813 0.0167 BFGS: 75 15:50:46 -265.789823 0.0042 BFGS: 76 15:50:46 -265.789829 0.0037 BFGS: 77 15:50:46 -265.789832 0.0037 BFGS: 78 15:50:47 -265.789835 0.0051 BFGS: 79 15:50:47 -265.789840 0.0072 BFGS: 80 15:50:47 -265.789853 0.0099 BFGS: 81 15:50:47 -265.789884 0.0121 BFGS: 82 15:50:48 -265.789951 0.0162 BFGS: 83 15:50:48 -265.790062 0.0077 BFGS: 84 15:50:48 -265.790110 0.0863 BFGS: 85 15:50:48 -265.790154 0.0240 BFGS: 86 15:50:49 -265.790246 0.0510 BFGS: 87 15:50:49 -265.790302 0.0420 BFGS: 88 15:50:49 -265.790549 0.0025 BFGS: 89 15:50:49 -265.790820 0.0276 BFGS: 90 15:50:49 -265.791098 0.0578 BFGS: 91 15:50:49 -265.791262 0.0618 BFGS: 92 15:50:50 -265.791406 0.0456 BFGS: 93 15:50:50 -265.791530 0.0398 BFGS: 94 15:50:50 -265.791605 0.0034 BFGS: 95 15:50:50 -265.791650 0.0363 BFGS: 96 15:50:50 -265.791680 0.0033 BFGS: 97 15:50:50 -265.791687 0.0031 BFGS: 98 15:50:50 -265.791691 0.0035 BFGS: 99 15:50:51 -265.791691 0.0035 BFGS: 100 15:50:51 -265.791692 0.0039 BFGS: 101 15:50:51 -265.791693 0.0042 BFGS: 102 15:50:51 -265.791694 0.0049 BFGS: 103 15:50:51 -265.791699 0.0083 BFGS: 104 15:50:51 -265.791712 0.0127 BFGS: 105 15:50:51 -265.791746 0.0136 BFGS: 106 15:50:52 -265.791839 0.0047 BFGS: 107 15:50:52 -265.791940 0.0060 BFGS: 108 15:50:52 -265.792050 0.0074 BFGS: 109 15:50:52 -265.792165 0.0097 BFGS: 110 15:50:52 -265.792273 0.0050 BFGS: 111 15:50:52 -265.792394 0.0064 BFGS: 112 15:50:53 -265.792503 0.0068 BFGS: 113 15:50:53 -265.792618 0.0078 BFGS: 114 15:50:53 -265.792731 0.0085 BFGS: 115 15:50:53 -265.792843 0.0091 BFGS: 116 15:50:53 -265.792951 0.0096 BFGS: 117 15:50:53 -265.793058 0.0101 BFGS: 118 15:50:53 -265.793159 0.0105 BFGS: 119 15:50:53 -265.793261 0.0109 BFGS: 120 15:50:53 -265.793351 0.0114 BFGS: 121 15:50:54 -265.793446 0.0117 BFGS: 122 15:50:54 -265.793530 0.0121 BFGS: 123 15:50:54 -265.793613 0.0121 BFGS: 124 15:50:54 -265.793690 0.0122 BFGS: 125 15:50:54 -265.793763 0.0121 BFGS: 126 15:50:55 -265.793831 0.0120 BFGS: 127 15:50:55 -265.793895 0.0116 BFGS: 128 15:50:55 -265.793952 0.0114 BFGS: 129 15:50:55 -265.794006 0.0108 BFGS: 130 15:50:55 -265.794053 0.0105 BFGS: 131 15:50:55 -265.794097 0.0095 BFGS: 132 15:50:56 -265.794132 0.0092 BFGS: 133 15:50:56 -265.794165 0.0104 BFGS: 134 15:50:56 -265.794190 0.0085 BFGS: 135 15:50:56 -265.794211 0.0111 BFGS: 136 15:50:57 -265.794225 0.0103 BFGS: 137 15:50:57 -265.794236 0.0129 BFGS: 138 15:50:57 -265.794242 0.0114 BFGS: 139 15:50:57 -265.794248 0.0144 BFGS: 140 15:50:58 -265.794270 0.0153 BFGS: 141 15:50:58 -265.794324 0.0222 BFGS: 142 15:50:58 -265.794456 0.0427 BFGS: 143 15:50:58 -265.794493 0.0462 BFGS: 144 15:50:58 -265.794571 0.0158 BFGS: 145 15:50:59 -265.794598 0.0125 BFGS: 146 15:50:59 -265.794620 0.0118 BFGS: 147 15:50:59 -265.794637 0.0116 BFGS: 148 15:50:59 -265.794653 0.0090 BFGS: 149 15:50:59 -265.794662 0.0044 BFGS: 150 15:51:00 -265.794666 0.0043 BFGS: 151 15:51:00 -265.794665 0.0074 BFGS: 152 15:51:00 -265.794667 0.0002 BFGS: 153 15:51:00 -265.794667 0.0001 BFGS: 154 15:51:00 -265.794667 0.0000 BFGS: 155 15:51:01 -265.794667 0.0000 BFGS: 156 15:51:01 -265.794667 0.0000 BFGS: 157 15:51:01 -265.794667 0.0000 BFGS: 158 15:51:01 -265.794667 0.0000 BFGS: 159 15:51:01 -265.794667 0.0000 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 15:51:05 -265.654394 1.6627 BFGS: 1 15:51:05 -257.448970 17.0658 BFGS: 2 15:51:06 -265.754419 0.3122 BFGS: 3 15:51:06 -265.757696 0.0774 BFGS: 4 15:51:06 -265.751332 0.6416 BFGS: 5 15:51:06 -265.757923 0.0178 BFGS: 6 15:51:07 -265.757969 0.0188 BFGS: 7 15:51:07 -265.762300 0.1204 BFGS: 8 15:51:07 -265.766748 0.2134 BFGS: 9 15:51:07 -265.768200 0.1521 BFGS: 10 15:51:08 -265.769257 0.1979 BFGS: 11 15:51:08 -265.770241 0.3508 BFGS: 12 15:51:08 -265.772134 0.2713 BFGS: 13 15:51:08 -265.772544 0.2998 BFGS: 14 15:51:08 -265.774004 0.1093 BFGS: 15 15:51:08 -265.774569 0.0453 BFGS: 16 15:51:08 -265.775009 0.2277 BFGS: 17 15:51:08 -265.775887 0.0450 BFGS: 18 15:51:08 -265.776319 0.0324 BFGS: 19 15:51:08 -265.776552 0.1768 BFGS: 20 15:51:08 -265.777113 0.0183 BFGS: 21 15:51:08 -265.777372 0.0168 BFGS: 22 15:51:09 -265.777339 0.1472 BFGS: 23 15:51:09 -265.777763 0.0202 BFGS: 24 15:51:09 -265.777905 0.0184 BFGS: 25 15:51:09 -265.777832 0.1178 BFGS: 26 15:51:09 -265.778142 0.0202 BFGS: 27 15:51:09 -265.778236 0.0192 BFGS: 28 15:51:09 -265.778250 0.0871 BFGS: 29 15:51:10 -265.778456 0.0205 BFGS: 30 15:51:10 -265.778546 0.0205 BFGS: 31 15:51:10 -265.778738 0.0496 BFGS: 32 15:51:10 -265.778929 0.0196 BFGS: 33 15:51:10 -265.779232 0.0361 BFGS: 34 15:51:10 -265.779517 0.0198 BFGS: 35 15:51:11 -265.779879 0.0351 BFGS: 36 15:51:11 -265.780520 0.0393 BFGS: 37 15:51:11 -265.780827 0.0126 BFGS: 38 15:51:12 -265.781128 0.0177 BFGS: 39 15:51:12 -265.781521 0.0182 BFGS: 40 15:51:12 -265.781748 0.0166 BFGS: 41 15:51:12 -265.781941 0.0676 BFGS: 42 15:51:13 -265.782003 0.0243 BFGS: 43 15:51:13 -265.782051 0.0470 BFGS: 44 15:51:13 -265.782135 0.0723 BFGS: 45 15:51:14 -265.782280 0.0976 BFGS: 46 15:51:14 -265.782710 0.1406 BFGS: 47 15:51:14 -265.784951 0.1337 BFGS: 48 15:51:14 -265.781940 0.4241 BFGS: 49 15:51:15 -265.785850 0.0818 BFGS: 50 15:51:15 -265.786296 0.0346 BFGS: 51 15:51:15 -265.786393 0.1122 BFGS: 52 15:51:15 -265.786576 0.0255 BFGS: 53 15:51:16 -265.786609 0.0343 BFGS: 54 15:51:16 -265.786726 0.0655 BFGS: 55 15:51:16 -265.786839 0.0685 BFGS: 56 15:51:16 -265.787322 0.0634 BFGS: 57 15:51:17 -265.787645 0.0154 BFGS: 58 15:51:17 -265.787740 0.0527 BFGS: 59 15:51:17 -265.787847 0.0073 BFGS: 60 15:51:17 -265.787918 0.0072 BFGS: 61 15:51:17 -265.787998 0.0461 BFGS: 62 15:51:17 -265.788084 0.0214 BFGS: 63 15:51:18 -265.788112 0.0112 BFGS: 64 15:51:18 -265.788127 0.0166 BFGS: 65 15:51:18 -265.788152 0.0078 BFGS: 66 15:51:18 -265.788181 0.0170 BFGS: 67 15:51:18 -265.788265 0.0220 BFGS: 68 15:51:18 -265.788085 0.0845 BFGS: 69 15:51:19 -265.788354 0.0391 BFGS: 70 15:51:19 -265.788415 0.0381 BFGS: 71 15:51:19 -265.739998 1.3618 BFGS: 72 15:51:19 -265.788465 0.0458 BFGS: 73 15:51:20 -265.788511 0.0480 BFGS: 74 15:51:20 -265.789334 0.0459 BFGS: 75 15:51:20 -265.790115 0.0143 BFGS: 76 15:51:20 -265.790345 0.1258 BFGS: 77 15:51:20 -265.790682 0.0522 BFGS: 78 15:51:20 -265.791107 0.0057 BFGS: 79 15:51:21 -265.791525 0.0228 BFGS: 80 15:51:21 -265.791801 0.0162 BFGS: 81 15:51:21 -265.791979 0.0099 BFGS: 82 15:51:21 -265.792084 0.0135 BFGS: 83 15:51:21 -265.792126 0.0210 BFGS: 84 15:51:22 -265.792140 0.0227 BFGS: 85 15:51:22 -265.792210 0.0304 BFGS: 86 15:51:22 -265.792335 0.0338 BFGS: 87 15:51:22 -265.792622 0.0127 BFGS: 88 15:51:22 -265.792242 0.1496 BFGS: 89 15:51:23 -265.792752 0.0038 BFGS: 90 15:51:23 -265.792806 0.0015 BFGS: 91 15:51:23 -265.792831 0.0482 BFGS: 92 15:51:23 -265.792868 0.0077 BFGS: 93 15:51:23 -265.792879 0.0091 BFGS: 94 15:51:23 -265.792895 0.0128 BFGS: 95 15:51:23 -265.792900 0.0050 BFGS: 96 15:51:23 -265.792901 0.0015 BFGS: 97 15:51:23 -265.792901 0.0016 BFGS: 98 15:51:23 -265.792902 0.0018 BFGS: 99 15:51:24 -265.792902 0.0021 BFGS: 100 15:51:24 -265.792904 0.0039 BFGS: 101 15:51:24 -265.792908 0.0062 BFGS: 102 15:51:24 -265.792920 0.0087 BFGS: 103 15:51:24 -265.792948 0.0096 BFGS: 104 15:51:24 -265.793014 0.0079 BFGS: 105 15:51:25 -265.793085 0.0137 BFGS: 106 15:51:25 -265.793136 0.0097 BFGS: 107 15:51:25 -265.793209 0.0119 BFGS: 108 15:51:25 -265.793301 0.0051 BFGS: 109 15:51:25 -265.793385 0.0053 BFGS: 110 15:51:25 -265.793476 0.0055 BFGS: 111 15:51:25 -265.793554 0.0060 BFGS: 112 15:51:26 -265.793642 0.0062 BFGS: 113 15:51:26 -265.793717 0.0067 BFGS: 114 15:51:26 -265.793795 0.0068 BFGS: 115 15:51:26 -265.793866 0.0071 BFGS: 116 15:51:26 -265.793937 0.0071 BFGS: 117 15:51:27 -265.793999 0.0074 BFGS: 118 15:51:27 -265.794061 0.0071 BFGS: 119 15:51:27 -265.794114 0.0074 BFGS: 120 15:51:27 -265.794166 0.0086 BFGS: 121 15:51:27 -265.794208 0.0070 BFGS: 122 15:51:28 -265.794249 0.0098 BFGS: 123 15:51:28 -265.794281 0.0084 BFGS: 124 15:51:28 -265.794310 0.0114 BFGS: 125 15:51:29 -265.794331 0.0103 BFGS: 126 15:51:29 -265.794349 0.0137 BFGS: 127 15:51:29 -265.794360 0.0119 BFGS: 128 15:51:29 -265.794368 0.0180 BFGS: 129 15:51:30 -265.794376 0.0135 BFGS: 130 15:51:30 -265.794405 0.0107 BFGS: 131 15:51:30 -265.794485 0.0187 BFGS: 132 15:51:30 -265.794528 0.0365 BFGS: 133 15:51:31 -265.794575 0.0164 BFGS: 134 15:51:31 -265.794607 0.0128 BFGS: 135 15:51:31 -265.794631 0.0118 BFGS: 136 15:51:31 -265.794649 0.0092 BFGS: 137 15:51:31 -265.794661 0.0074 BFGS: 138 15:51:31 -265.794665 0.0026 BFGS: 139 15:51:32 -265.794664 0.0088 BFGS: 140 15:51:32 -265.794667 0.0006 BFGS: 141 15:51:32 -265.794667 0.0002 BFGS: 142 15:51:32 -265.794667 0.0001 BFGS: 143 15:51:32 -265.794667 0.0000 BFGS: 144 15:51:33 -265.794667 0.0000 BFGS: 145 15:51:33 -265.794667 0.0000 BFGS: 146 15:51:33 -265.794667 0.0000 BFGS: 147 15:51:33 -265.794667 0.0000 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. Successfully added property instance for parameter set 0