element(s): ['H', 'N'] AFLOW prototype label: A3B_cP16_198_b_a Parameter names: ['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: ['5.1313', '0.20674748', '0.37307187', '0.26437388', '0.11142331'] Parameter values for parameter set 1: ['5.2607', '0.056205249', '0.40628929', '0.34442808', '0.019083967'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'N'] representative atom coordinates = [[0.37307187 0.26437388 0.11142331] [0.20674748 0.20674748 0.20674748]] spacegroup = 198 cell = [[5.1313, 0, 0], [0, 5.1313, 0], [0, 0, 5.1313]] ========================================= Step Time Energy fmax BFGS: 0 18:16:22 -55.997977 5.1743 BFGS: 1 18:16:22 -56.558705 7.8934 BFGS: 2 18:16:22 -57.095556 3.0229 BFGS: 3 18:16:22 -57.321736 1.2101 BFGS: 4 18:16:22 -57.352020 0.5225 BFGS: 5 18:16:22 -57.357743 0.1542 BFGS: 6 18:16:22 -57.360131 0.1664 BFGS: 7 18:16:22 -57.397354 0.4954 BFGS: 8 18:16:22 -57.431057 0.7475 BFGS: 9 18:16:22 -57.463575 0.8992 BFGS: 10 18:16:22 -57.495301 0.9897 BFGS: 11 18:16:22 -57.526205 1.0375 BFGS: 12 18:16:22 -57.557669 1.0509 BFGS: 13 18:16:22 -57.590207 1.0673 BFGS: 14 18:16:22 -57.624768 1.0858 BFGS: 15 18:16:23 -57.664606 1.0975 BFGS: 16 18:16:23 -57.713627 1.1003 BFGS: 17 18:16:23 -57.776188 1.1022 BFGS: 18 18:16:23 -57.853901 1.1654 BFGS: 19 18:16:23 -57.953099 1.2344 BFGS: 20 18:16:23 -58.079108 1.3674 BFGS: 21 18:16:23 -58.234090 1.5845 BFGS: 22 18:16:23 -58.415863 1.8989 BFGS: 23 18:16:23 -58.617101 2.3012 BFGS: 24 18:16:23 -58.835815 2.6791 BFGS: 25 18:16:23 -59.055920 3.0862 BFGS: 26 18:16:23 -59.274940 3.4578 BFGS: 27 18:16:23 -59.493180 3.7534 BFGS: 28 18:16:23 -59.711553 3.9586 BFGS: 29 18:16:23 -59.930242 4.0761 BFGS: 30 18:16:23 -60.148440 4.1153 BFGS: 31 18:16:23 -60.364568 4.0854 BFGS: 32 18:16:23 -60.575879 3.9826 BFGS: 33 18:16:23 -60.781494 3.8365 BFGS: 34 18:16:23 -60.978265 3.6216 BFGS: 35 18:16:24 -61.162702 3.3260 BFGS: 36 18:16:24 -61.329836 2.9125 BFGS: 37 18:16:24 -61.471958 2.3138 BFGS: 38 18:16:24 -61.576805 1.4191 BFGS: 39 18:16:24 -61.627135 0.1119 BFGS: 40 18:16:24 -61.630010 0.2170 BFGS: 41 18:16:24 -61.630440 0.1052 BFGS: 42 18:16:24 -61.630761 0.0276 BFGS: 43 18:16:24 -61.630887 0.0553 BFGS: 44 18:16:24 -61.631610 0.1926 BFGS: 45 18:16:24 -61.632948 0.3529 BFGS: 46 18:16:24 -61.636292 0.5956 BFGS: 47 18:16:24 -61.641084 0.7625 BFGS: 48 18:16:24 -61.645967 0.8088 BFGS: 49 18:16:24 -61.650873 0.7728 BFGS: 50 18:16:24 -61.655380 0.6713 BFGS: 51 18:16:24 -61.658867 0.5014 BFGS: 52 18:16:24 -61.660194 0.2160 BFGS: 53 18:16:25 -61.659740 0.0305 BFGS: 54 18:16:25 -61.660066 0.0472 BFGS: 55 18:16:25 -61.660232 0.0649 BFGS: 56 18:16:25 -61.661312 0.1077 BFGS: 57 18:16:25 -61.662278 0.0716 BFGS: 58 18:16:25 -61.662489 0.0244 BFGS: 59 18:16:25 -61.662419 0.0599 BFGS: 60 18:16:25 -61.662358 0.1184 BFGS: 61 18:16:25 -61.662315 0.1695 BFGS: 62 18:16:25 -61.662987 0.1771 BFGS: 63 18:16:25 -61.662506 0.2536 BFGS: 64 18:16:25 -61.665588 0.0902 BFGS: 65 18:16:25 -61.667397 0.0837 BFGS: 66 18:16:25 -61.667368 0.2962 BFGS: 67 18:16:25 -61.667615 0.1869 BFGS: 68 18:16:25 -61.667885 0.0623 BFGS: 69 18:16:25 -61.666353 0.4467 BFGS: 70 18:16:25 -61.564574 2.5329 BFGS: 71 18:16:26 -61.670148 0.1545 BFGS: 72 18:16:26 -61.670393 0.1333 BFGS: 73 18:16:26 -61.670720 0.1268 BFGS: 74 18:16:26 -61.671444 0.1273 BFGS: 75 18:16:26 -61.672424 0.1151 BFGS: 76 18:16:26 -61.673390 0.0851 BFGS: 77 18:16:26 -61.673640 0.0502 BFGS: 78 18:16:26 -61.673539 0.0370 BFGS: 79 18:16:26 -61.673473 0.0375 BFGS: 80 18:16:26 -61.673397 0.0387 BFGS: 81 18:16:26 -61.673282 0.0410 BFGS: 82 18:16:26 -61.673139 0.0435 BFGS: 83 18:16:26 -61.673007 0.0415 BFGS: 84 18:16:26 -61.673047 0.0327 BFGS: 85 18:16:26 -61.673664 0.0788 BFGS: 86 18:16:26 -61.675887 0.0904 BFGS: 87 18:16:26 -61.680065 0.1270 BFGS: 88 18:16:27 -61.685673 0.1672 BFGS: 89 18:16:27 -61.692116 0.1943 BFGS: 90 18:16:27 -61.698819 0.2684 BFGS: 91 18:16:27 -61.706675 0.2816 BFGS: 92 18:16:27 -61.715728 0.3206 BFGS: 93 18:16:27 -61.725810 0.3582 BFGS: 94 18:16:27 -61.736605 0.3978 BFGS: 95 18:16:27 -61.748053 0.4365 BFGS: 96 18:16:27 -61.760006 0.4812 BFGS: 97 18:16:27 -61.772606 0.5129 BFGS: 98 18:16:27 -61.785611 0.5992 BFGS: 99 18:16:27 -61.799716 0.5772 BFGS: 100 18:16:27 -61.813919 0.7109 BFGS: 101 18:16:27 -61.830559 0.6591 BFGS: 102 18:16:27 -61.849941 0.7416 BFGS: 103 18:16:28 -61.873843 0.7510 BFGS: 104 18:16:28 -61.902146 0.7943 BFGS: 105 18:16:28 -61.934754 0.8066 BFGS: 106 18:16:28 -61.971680 0.8326 BFGS: 107 18:16:28 -62.012906 0.8395 BFGS: 108 18:16:28 -62.057912 0.8512 BFGS: 109 18:16:28 -62.106443 0.8484 BFGS: 110 18:16:28 -62.157838 0.8473 BFGS: 111 18:16:28 -62.211652 0.8328 BFGS: 112 18:16:28 -62.267043 0.8189 BFGS: 113 18:16:28 -62.323391 0.7913 BFGS: 114 18:16:28 -62.379651 0.7643 BFGS: 115 18:16:28 -62.435061 0.7223 BFGS: 116 18:16:29 -62.488401 0.6814 BFGS: 117 18:16:29 -62.538795 0.6235 BFGS: 118 18:16:29 -62.584827 0.5679 BFGS: 119 18:16:29 -62.633884 0.4945 BFGS: 120 18:16:29 -62.685099 0.3786 BFGS: 121 18:16:29 -62.687267 0.1477 BFGS: 122 18:16:29 -62.688062 0.2723 BFGS: 123 18:16:29 -62.686068 0.2693 BFGS: 124 18:16:29 -62.689460 0.2392 BFGS: 125 18:16:29 -62.702676 0.2297 BFGS: 126 18:16:30 -62.704950 0.2325 BFGS: 127 18:16:30 -62.692455 0.2290 BFGS: 128 18:16:30 -62.698354 0.2248 BFGS: 129 18:16:30 -62.713769 0.2406 BFGS: 130 18:16:30 -62.719984 0.2239 BFGS: 131 18:16:30 -62.731050 0.1965 BFGS: 132 18:16:30 -62.741100 0.2625 BFGS: 133 18:16:30 -62.747248 0.1509 BFGS: 134 18:16:30 -62.748329 0.2181 BFGS: 135 18:16:30 -62.747083 0.1560 BFGS: 136 18:16:30 -62.747416 0.1195 BFGS: 137 18:16:31 -62.747565 0.0552 BFGS: 138 18:16:31 -62.747876 0.1290 BFGS: 139 18:16:31 -62.748091 0.0313 BFGS: 140 18:16:31 -62.748217 0.0279 BFGS: 141 18:16:31 -62.748164 0.0704 BFGS: 142 18:16:31 -62.748544 0.0168 BFGS: 143 18:16:31 -62.748582 0.0657 BFGS: 144 18:16:31 -62.748647 0.0137 BFGS: 145 18:16:31 -62.748684 0.0115 BFGS: 146 18:16:31 -62.748723 0.0668 BFGS: 147 18:16:32 -62.748706 0.0098 BFGS: 148 18:16:32 -62.748713 0.0080 BFGS: 149 18:16:32 -62.748715 0.0665 BFGS: 150 18:16:32 -62.748715 0.0069 BFGS: 151 18:16:32 -62.748715 0.0056 BFGS: 152 18:16:32 -62.748711 0.0663 BFGS: 153 18:16:32 -62.748715 0.0050 BFGS: 154 18:16:32 -62.748715 0.0044 BFGS: 155 18:16:32 -62.748712 0.0662 BFGS: 156 18:16:32 -62.748715 0.0041 BFGS: 157 18:16:33 -62.748714 0.0038 BFGS: 158 18:16:33 -62.748713 0.0662 BFGS: 159 18:16:33 -62.748714 0.0036 BFGS: 160 18:16:33 -62.748714 0.0034 BFGS: 161 18:16:33 -62.748713 0.0662 BFGS: 162 18:16:33 -62.748714 0.0032 BFGS: 163 18:16:33 -62.748714 0.0030 BFGS: 164 18:16:33 -62.748714 0.0662 BFGS: 165 18:16:33 -62.748714 0.0029 BFGS: 166 18:16:33 -62.748714 0.0027 BFGS: 167 18:16:33 -62.748714 0.0662 BFGS: 168 18:16:34 -62.748714 0.0026 BFGS: 169 18:16:34 -62.748714 0.0025 BFGS: 170 18:16:34 -62.748714 0.0045 BFGS: 171 18:16:34 -62.748714 0.0014 BFGS: 172 18:16:34 -62.748714 0.0008 BFGS: 173 18:16:34 -62.748714 0.0003 BFGS: 174 18:16:34 -62.748714 0.0000 BFGS: 175 18:16:34 -62.748714 0.0000 BFGS: 176 18:16:34 -62.748714 0.0000 BFGS: 177 18:16:34 -62.748714 0.0000 Minimization converged after 177 steps. Maximum force component: 3.1283085129466602e-09 eV/Angstrom Maximum stress component: 2.3027251289127917e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N'] basis = [[9.92736572e-02 1.82273620e-01 8.97182806e-01] [4.00726343e-01 8.17726380e-01 3.97182806e-01] [9.00726343e-01 6.82273620e-01 6.02817194e-01] [5.99273657e-01 3.17726380e-01 1.02817194e-01] [8.97182806e-01 9.92736572e-02 1.82273620e-01] [3.97182806e-01 4.00726343e-01 8.17726380e-01] [6.02817194e-01 9.00726343e-01 6.82273620e-01] [1.02817194e-01 5.99273657e-01 3.17726380e-01] [1.82273620e-01 8.97182806e-01 9.92736572e-02] [8.17726380e-01 3.97182806e-01 4.00726343e-01] [6.82273620e-01 6.02817194e-01 9.00726343e-01] [3.17726380e-01 1.02817194e-01 5.99273657e-01] [9.99818201e-01 9.99818201e-01 9.99818201e-01] [5.00181799e-01 1.81799191e-04 4.99818201e-01] [1.81799191e-04 4.99818201e-01 5.00181799e-01] [4.99818201e-01 5.00181799e-01 1.81799191e-04]] cellpar = Cell([4.012517533347166, 4.012517533347166, 4.012517533347166]) forces = [[-1.59354100e-09 -2.11122106e-09 3.12830851e-09] [ 1.59354100e-09 2.11122106e-09 3.12830851e-09] [ 1.59354100e-09 -2.11122106e-09 -3.12830851e-09] [-1.59354100e-09 2.11122106e-09 -3.12830851e-09] [ 3.12830851e-09 -1.59354100e-09 -2.11122106e-09] [ 3.12830851e-09 1.59354100e-09 2.11122106e-09] [-3.12830851e-09 1.59354100e-09 -2.11122106e-09] [-3.12830851e-09 -1.59354100e-09 2.11122106e-09] [-2.11122106e-09 3.12830851e-09 -1.59354100e-09] [ 2.11122106e-09 3.12830851e-09 1.59354100e-09] [-2.11122106e-09 -3.12830851e-09 1.59354100e-09] [ 2.11122106e-09 -3.12830851e-09 -1.59354100e-09] [ 1.12499007e-09 1.12499007e-09 1.12499007e-09] [-1.12499007e-09 -1.12499007e-09 1.12499007e-09] [-1.12499007e-09 1.12499007e-09 -1.12499007e-09] [ 1.12499007e-09 -1.12499007e-09 -1.12499007e-09]] stress = [-2.30272513e-10 -2.30272513e-10 -2.30272513e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.89977005930774 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'N'] representative atom coordinates = [[0.40628929 0.34442808 0.01908397] [0.05620525 0.05620525 0.05620525]] spacegroup = 198 cell = [[5.2607, 0, 0], [0, 5.2607, 0], [0, 0, 5.2607]] ========================================= Step Time Energy fmax BFGS: 0 18:16:36 -56.016691 5.0414 BFGS: 1 18:16:36 -56.255184 9.0133 BFGS: 2 18:16:36 -56.992334 3.0135 BFGS: 3 18:16:36 -57.212584 1.2813 BFGS: 4 18:16:36 -57.246764 0.5598 BFGS: 5 18:16:36 -57.253230 0.1471 BFGS: 6 18:16:36 -57.255856 0.1588 BFGS: 7 18:16:36 -57.297921 0.5364 BFGS: 8 18:16:36 -57.334000 0.8313 BFGS: 9 18:16:36 -57.366146 1.0361 BFGS: 10 18:16:36 -57.396429 1.1534 BFGS: 11 18:16:36 -57.427176 1.1863 BFGS: 12 18:16:36 -57.458340 1.2104 BFGS: 13 18:16:36 -57.491100 1.2239 BFGS: 14 18:16:36 -57.526047 1.2832 BFGS: 15 18:16:36 -57.571810 1.3309 BFGS: 16 18:16:36 -57.635816 1.3553 BFGS: 17 18:16:36 -57.723674 1.3833 BFGS: 18 18:16:36 -57.840024 1.4493 BFGS: 19 18:16:36 -57.987485 1.5836 BFGS: 20 18:16:36 -58.164826 1.8038 BFGS: 21 18:16:36 -58.365932 2.1308 BFGS: 22 18:16:37 -58.586748 2.4510 BFGS: 23 18:16:37 -58.802318 2.9091 BFGS: 24 18:16:37 -59.003273 3.4088 BFGS: 25 18:16:37 -59.185314 3.8797 BFGS: 26 18:16:37 -59.352065 4.2613 BFGS: 27 18:16:37 -59.508779 4.5245 BFGS: 28 18:16:37 -59.659598 4.6811 BFGS: 29 18:16:37 -59.806969 4.7525 BFGS: 30 18:16:37 -59.951850 4.7610 BFGS: 31 18:16:37 -60.094383 4.7251 BFGS: 32 18:16:37 -60.234428 4.6583 BFGS: 33 18:16:37 -60.371852 4.5695 BFGS: 34 18:16:37 -60.506670 4.4635 BFGS: 35 18:16:37 -60.639285 4.3465 BFGS: 36 18:16:37 -60.769977 4.2085 BFGS: 37 18:16:37 -60.899489 4.0511 BFGS: 38 18:16:37 -61.028718 3.8608 BFGS: 39 18:16:37 -61.159218 3.6254 BFGS: 40 18:16:37 -61.292229 3.2784 BFGS: 41 18:16:38 -61.424880 2.5570 BFGS: 42 18:16:38 -61.470367 1.3471 BFGS: 43 18:16:38 -61.527692 1.1733 BFGS: 44 18:16:38 -61.558511 0.9118 BFGS: 45 18:16:38 -61.589434 0.2871 BFGS: 46 18:16:38 -61.594524 0.1889 BFGS: 47 18:16:38 -61.594927 0.0626 BFGS: 48 18:16:38 -61.595353 0.0623 BFGS: 49 18:16:38 -61.597038 0.2660 BFGS: 50 18:16:38 -61.600320 0.5307 BFGS: 51 18:16:38 -61.605908 0.8357 BFGS: 52 18:16:38 -61.612986 0.9645 BFGS: 53 18:16:38 -61.627166 0.8830 BFGS: 54 18:16:38 -61.643251 0.2857 BFGS: 55 18:16:38 -61.650683 0.5253 BFGS: 56 18:16:38 -61.656642 0.0393 BFGS: 57 18:16:38 -61.658825 0.3444 BFGS: 58 18:16:38 -61.659733 0.0286 BFGS: 59 18:16:39 -61.660359 0.0095 BFGS: 60 18:16:39 -61.660802 0.0172 BFGS: 61 18:16:39 -61.660884 0.0166 BFGS: 62 18:16:39 -61.660985 0.0391 BFGS: 63 18:16:39 -61.661189 0.0736 BFGS: 64 18:16:39 -61.661610 0.1040 BFGS: 65 18:16:39 -61.662502 0.0277 BFGS: 66 18:16:39 -61.662721 0.2566 BFGS: 67 18:16:39 -61.665320 0.1665 BFGS: 68 18:16:39 -61.665278 0.0913 BFGS: 69 18:16:39 -61.666367 0.0356 BFGS: 70 18:16:39 -61.668159 0.2504 BFGS: 71 18:16:39 -61.668941 0.1783 BFGS: 72 18:16:39 -61.670276 0.1069 BFGS: 73 18:16:39 -61.672346 0.0677 BFGS: 74 18:16:39 -61.675387 0.0953 BFGS: 75 18:16:39 -61.679607 0.1271 BFGS: 76 18:16:39 -61.685249 0.1635 BFGS: 77 18:16:40 -61.692222 0.2027 BFGS: 78 18:16:40 -61.700197 0.2424 BFGS: 79 18:16:40 -61.709130 0.2829 BFGS: 80 18:16:40 -61.718888 0.3267 BFGS: 81 18:16:40 -61.729368 0.3747 BFGS: 82 18:16:40 -61.740451 0.4394 BFGS: 83 18:16:40 -61.752146 0.4598 BFGS: 84 18:16:40 -61.763997 0.6147 BFGS: 85 18:16:40 -61.776284 0.5359 BFGS: 86 18:16:40 -61.788878 0.6475 BFGS: 87 18:16:40 -61.803162 0.6748 BFGS: 88 18:16:40 -61.819851 0.7454 BFGS: 89 18:16:40 -61.839788 0.7938 BFGS: 90 18:16:40 -61.863581 0.8471 BFGS: 91 18:16:40 -61.891788 0.8912 BFGS: 92 18:16:40 -61.924429 0.9309 BFGS: 93 18:16:41 -61.960916 0.9613 BFGS: 94 18:16:41 -62.001653 0.9900 BFGS: 95 18:16:41 -62.046377 1.0080 BFGS: 96 18:16:41 -62.094725 1.0199 BFGS: 97 18:16:41 -62.146241 1.0220 BFGS: 98 18:16:41 -62.200352 1.0158 BFGS: 99 18:16:41 -62.256379 0.9993 BFGS: 100 18:16:41 -62.313520 0.9730 BFGS: 101 18:16:41 -62.370852 0.9357 BFGS: 102 18:16:41 -62.427325 0.8871 BFGS: 103 18:16:41 -62.481771 0.8259 BFGS: 104 18:16:42 -62.532888 0.7514