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 09:18:43 -55.997977 5.174330 BFGS: 1 09:18:43 -56.558705 7.893370 BFGS: 2 09:18:43 -57.095556 3.022905 BFGS: 3 09:18:43 -57.321736 1.210054 BFGS: 4 09:18:43 -57.352020 0.522524 BFGS: 5 09:18:43 -57.357743 0.154155 BFGS: 6 09:18:43 -57.360131 0.166391 BFGS: 7 09:18:43 -57.397354 0.495357 BFGS: 8 09:18:43 -57.431057 0.747484 BFGS: 9 09:18:43 -57.463575 0.899219 BFGS: 10 09:18:43 -57.495301 0.989660 BFGS: 11 09:18:43 -57.526205 1.037478 BFGS: 12 09:18:43 -57.557669 1.050880 BFGS: 13 09:18:43 -57.590207 1.067279 BFGS: 14 09:18:43 -57.624768 1.085830 BFGS: 15 09:18:43 -57.664606 1.097521 BFGS: 16 09:18:43 -57.713627 1.100316 BFGS: 17 09:18:43 -57.776188 1.102208 BFGS: 18 09:18:43 -57.853901 1.165422 BFGS: 19 09:18:43 -57.953099 1.234379 BFGS: 20 09:18:43 -58.079108 1.367422 BFGS: 21 09:18:43 -58.234090 1.584517 BFGS: 22 09:18:43 -58.415863 1.898902 BFGS: 23 09:18:44 -58.617101 2.301176 BFGS: 24 09:18:44 -58.835815 2.679090 BFGS: 25 09:18:44 -59.055920 3.086241 BFGS: 26 09:18:44 -59.274940 3.457797 BFGS: 27 09:18:44 -59.493180 3.753369 BFGS: 28 09:18:44 -59.711553 3.958647 BFGS: 29 09:18:44 -59.930242 4.076143 BFGS: 30 09:18:44 -60.148440 4.115267 BFGS: 31 09:18:44 -60.364568 4.085419 BFGS: 32 09:18:44 -60.575879 3.982629 BFGS: 33 09:18:44 -60.781494 3.836528 BFGS: 34 09:18:44 -60.978265 3.621573 BFGS: 35 09:18:44 -61.162702 3.325991 BFGS: 36 09:18:44 -61.329836 2.912478 BFGS: 37 09:18:44 -61.471958 2.313848 BFGS: 38 09:18:44 -61.576805 1.419118 BFGS: 39 09:18:44 -61.627135 0.111942 BFGS: 40 09:18:44 -61.630010 0.217044 BFGS: 41 09:18:44 -61.630440 0.105197 BFGS: 42 09:18:44 -61.630761 0.027584 BFGS: 43 09:18:44 -61.630887 0.055343 BFGS: 44 09:18:44 -61.631610 0.192568 BFGS: 45 09:18:45 -61.632948 0.352854 BFGS: 46 09:18:45 -61.636292 0.595639 BFGS: 47 09:18:45 -61.641084 0.762496 BFGS: 48 09:18:45 -61.645967 0.808781 BFGS: 49 09:18:45 -61.650873 0.772769 BFGS: 50 09:18:45 -61.655380 0.671275 BFGS: 51 09:18:45 -61.658867 0.501414 BFGS: 52 09:18:45 -61.660194 0.216037 BFGS: 53 09:18:45 -61.659740 0.030496 BFGS: 54 09:18:45 -61.660066 0.047201 BFGS: 55 09:18:45 -61.660232 0.064949 BFGS: 56 09:18:45 -61.661312 0.107675 BFGS: 57 09:18:45 -61.662278 0.071618 BFGS: 58 09:18:45 -61.662489 0.024381 BFGS: 59 09:18:45 -61.662419 0.059946 BFGS: 60 09:18:45 -61.662358 0.118367 BFGS: 61 09:18:45 -61.662315 0.169462 BFGS: 62 09:18:45 -61.662987 0.177124 BFGS: 63 09:18:45 -61.662506 0.253603 BFGS: 64 09:18:45 -61.665588 0.090173 BFGS: 65 09:18:45 -61.667397 0.083701 BFGS: 66 09:18:45 -61.667368 0.296219 BFGS: 67 09:18:45 -61.667615 0.186942 BFGS: 68 09:18:46 -61.667885 0.062296 BFGS: 69 09:18:46 -61.666353 0.446742 BFGS: 70 09:18:46 -61.564574 2.532886 BFGS: 71 09:18:46 -61.670148 0.154474 BFGS: 72 09:18:46 -61.670393 0.133297 BFGS: 73 09:18:46 -61.670720 0.126807 BFGS: 74 09:18:46 -61.671444 0.127345 BFGS: 75 09:18:46 -61.672424 0.115104 BFGS: 76 09:18:46 -61.673390 0.085077 BFGS: 77 09:18:46 -61.673640 0.050247 BFGS: 78 09:18:46 -61.673539 0.037034 BFGS: 79 09:18:46 -61.673473 0.037539 BFGS: 80 09:18:46 -61.673397 0.038701 BFGS: 81 09:18:46 -61.673282 0.041037 BFGS: 82 09:18:46 -61.673139 0.043471 BFGS: 83 09:18:46 -61.673007 0.041512 BFGS: 84 09:18:46 -61.673047 0.032725 BFGS: 85 09:18:46 -61.673664 0.078751 BFGS: 86 09:18:46 -61.675887 0.090426 BFGS: 87 09:18:46 -61.680065 0.127001 BFGS: 88 09:18:46 -61.685673 0.167234 BFGS: 89 09:18:47 -61.692116 0.194298 BFGS: 90 09:18:47 -61.698819 0.268408 BFGS: 91 09:18:47 -61.706675 0.281646 BFGS: 92 09:18:47 -61.715728 0.320598 BFGS: 93 09:18:47 -61.725810 0.358205 BFGS: 94 09:18:47 -61.736605 0.397761 BFGS: 95 09:18:47 -61.748053 0.436471 BFGS: 96 09:18:47 -61.760006 0.481185 BFGS: 97 09:18:47 -61.772606 0.512888 BFGS: 98 09:18:47 -61.785611 0.599181 BFGS: 99 09:18:47 -61.799716 0.577190 BFGS: 100 09:18:47 -61.813919 0.710860 BFGS: 101 09:18:47 -61.830559 0.659116 BFGS: 102 09:18:47 -61.849941 0.741590 BFGS: 103 09:18:47 -61.873843 0.750951 BFGS: 104 09:18:47 -61.902146 0.794315 BFGS: 105 09:18:47 -61.934754 0.806650 BFGS: 106 09:18:47 -61.971680 0.832560 BFGS: 107 09:18:48 -62.012906 0.839466 BFGS: 108 09:18:48 -62.057912 0.851218 BFGS: 109 09:18:48 -62.106443 0.848393 BFGS: 110 09:18:48 -62.157838 0.847336 BFGS: 111 09:18:48 -62.211652 0.832789 BFGS: 112 09:18:48 -62.267043 0.818929 BFGS: 113 09:18:48 -62.323391 0.791323 BFGS: 114 09:18:48 -62.379651 0.764283 BFGS: 115 09:18:48 -62.435061 0.722347 BFGS: 116 09:18:48 -62.488401 0.681440 BFGS: 117 09:18:48 -62.538795 0.623496 BFGS: 118 09:18:48 -62.584827 0.567919 BFGS: 119 09:18:48 -62.633884 0.494515 BFGS: 120 09:18:48 -62.685099 0.378612 BFGS: 121 09:18:49 -62.687267 0.147684 BFGS: 122 09:18:49 -62.688062 0.272319 BFGS: 123 09:18:49 -62.686068 0.269289 BFGS: 124 09:18:49 -62.689460 0.239192 BFGS: 125 09:18:49 -62.702676 0.229746 BFGS: 126 09:18:49 -62.704950 0.232488 BFGS: 127 09:18:49 -62.692455 0.229010 BFGS: 128 09:18:49 -62.698354 0.224786 BFGS: 129 09:18:49 -62.713769 0.240603 BFGS: 130 09:18:49 -62.719984 0.223886 BFGS: 131 09:18:49 -62.731050 0.196522 BFGS: 132 09:18:49 -62.741100 0.262504 BFGS: 133 09:18:49 -62.747248 0.150913 BFGS: 134 09:18:50 -62.748329 0.218064 BFGS: 135 09:18:50 -62.747083 0.156018 BFGS: 136 09:18:50 -62.747416 0.119496 BFGS: 137 09:18:50 -62.747565 0.055158 BFGS: 138 09:18:50 -62.747876 0.128973 BFGS: 139 09:18:50 -62.748091 0.031289 BFGS: 140 09:18:50 -62.748217 0.027904 BFGS: 141 09:18:50 -62.748164 0.070435 BFGS: 142 09:18:50 -62.748544 0.016783 BFGS: 143 09:18:50 -62.748582 0.065746 BFGS: 144 09:18:50 -62.748647 0.013735 BFGS: 145 09:18:50 -62.748684 0.011522 BFGS: 146 09:18:51 -62.748723 0.066843 BFGS: 147 09:18:51 -62.748706 0.009795 BFGS: 148 09:18:51 -62.748713 0.008045 BFGS: 149 09:18:51 -62.748715 0.066489 BFGS: 150 09:18:51 -62.748715 0.006909 BFGS: 151 09:18:51 -62.748715 0.005640 BFGS: 152 09:18:51 -62.748711 0.066262 BFGS: 153 09:18:51 -62.748715 0.005045 BFGS: 154 09:18:51 -62.748715 0.004438 BFGS: 155 09:18:51 -62.748712 0.066210 BFGS: 156 09:18:51 -62.748715 0.004114 BFGS: 157 09:18:51 -62.748714 0.003797 BFGS: 158 09:18:51 -62.748713 0.066205 BFGS: 159 09:18:52 -62.748714 0.003572 BFGS: 160 09:18:52 -62.748714 0.003356 BFGS: 161 09:18:52 -62.748713 0.066207 BFGS: 162 09:18:52 -62.748714 0.003183 BFGS: 163 09:18:52 -62.748714 0.003017 BFGS: 164 09:18:52 -62.748714 0.066208 BFGS: 165 09:18:52 -62.748714 0.002878 BFGS: 166 09:18:52 -62.748714 0.002745 BFGS: 167 09:18:52 -62.748714 0.066208 BFGS: 168 09:18:52 -62.748714 0.002631 BFGS: 169 09:18:52 -62.748714 0.002522 BFGS: 170 09:18:52 -62.748714 0.004518 BFGS: 171 09:18:53 -62.748714 0.001411 BFGS: 172 09:18:53 -62.748714 0.000762 BFGS: 173 09:18:53 -62.748714 0.000263 BFGS: 174 09:18:53 -62.748714 0.000038 BFGS: 175 09:18:53 -62.748714 0.000002 BFGS: 176 09:18:53 -62.748714 0.000000 BFGS: 177 09:18:53 -62.748714 0.000000 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 09:18:55 -56.016691 5.041410 BFGS: 1 09:18:55 -56.255184 9.013299 BFGS: 2 09:18:55 -56.992334 3.013456 BFGS: 3 09:18:55 -57.212584 1.281327 BFGS: 4 09:18:55 -57.246764 0.559801 BFGS: 5 09:18:55 -57.253230 0.147054 BFGS: 6 09:18:55 -57.255856 0.158820 BFGS: 7 09:18:55 -57.297921 0.536447 BFGS: 8 09:18:55 -57.334000 0.831294 BFGS: 9 09:18:55 -57.366146 1.036065 BFGS: 10 09:18:55 -57.396429 1.153361 BFGS: 11 09:18:55 -57.427176 1.186272 BFGS: 12 09:18:55 -57.458340 1.210356 BFGS: 13 09:18:55 -57.491100 1.223945 BFGS: 14 09:18:55 -57.526047 1.283241 BFGS: 15 09:18:55 -57.571810 1.330872 BFGS: 16 09:18:55 -57.635816 1.355330 BFGS: 17 09:18:55 -57.723674 1.383316 BFGS: 18 09:18:55 -57.840024 1.449342 BFGS: 19 09:18:55 -57.987485 1.583645 BFGS: 20 09:18:55 -58.164826 1.803819 BFGS: 21 09:18:55 -58.365932 2.130825 BFGS: 22 09:18:55 -58.586748 2.451020 BFGS: 23 09:18:55 -58.802318 2.909102 BFGS: 24 09:18:55 -59.003273 3.408832 BFGS: 25 09:18:55 -59.185314 3.879725 BFGS: 26 09:18:55 -59.352065 4.261250 BFGS: 27 09:18:55 -59.508779 4.524547 BFGS: 28 09:18:55 -59.659598 4.681125 BFGS: 29 09:18:55 -59.806969 4.752503 BFGS: 30 09:18:55 -59.951850 4.761013 BFGS: 31 09:18:56 -60.094383 4.725133 BFGS: 32 09:18:56 -60.234428 4.658343 BFGS: 33 09:18:56 -60.371852 4.569470 BFGS: 34 09:18:56 -60.506670 4.463474 BFGS: 35 09:18:56 -60.639285 4.346464 BFGS: 36 09:18:56 -60.769977 4.208475 BFGS: 37 09:18:56 -60.899489 4.051118 BFGS: 38 09:18:56 -61.028718 3.860822 BFGS: 39 09:18:56 -61.159218 3.625394 BFGS: 40 09:18:56 -61.292229 3.278371 BFGS: 41 09:18:56 -61.424880 2.556958 BFGS: 42 09:18:56 -61.470367 1.347105 BFGS: 43 09:18:56 -61.527692 1.173349 BFGS: 44 09:18:56 -61.558511 0.911769 BFGS: 45 09:18:56 -61.589434 0.287125 BFGS: 46 09:18:56 -61.594524 0.188935 BFGS: 47 09:18:56 -61.594927 0.062562 BFGS: 48 09:18:56 -61.595353 0.062251 BFGS: 49 09:18:56 -61.597038 0.266001 BFGS: 50 09:18:56 -61.600320 0.530735 BFGS: 51 09:18:56 -61.605908 0.835713 BFGS: 52 09:18:56 -61.612986 0.964545 BFGS: 53 09:18:56 -61.627166 0.882998 BFGS: 54 09:18:57 -61.643251 0.285679 BFGS: 55 09:18:57 -61.650683 0.525304 BFGS: 56 09:18:57 -61.656642 0.039296 BFGS: 57 09:18:57 -61.658825 0.344364 BFGS: 58 09:18:57 -61.659733 0.028591 BFGS: 59 09:18:57 -61.660359 0.009463 BFGS: 60 09:18:57 -61.660802 0.017182 BFGS: 61 09:18:57 -61.660884 0.016642 BFGS: 62 09:18:57 -61.660985 0.039066 BFGS: 63 09:18:57 -61.661189 0.073575 BFGS: 64 09:18:57 -61.661610 0.103991 BFGS: 65 09:18:57 -61.662502 0.027732 BFGS: 66 09:18:57 -61.662721 0.256553 BFGS: 67 09:18:57 -61.665320 0.166519 BFGS: 68 09:18:57 -61.665278 0.091311 BFGS: 69 09:18:57 -61.666367 0.035593 BFGS: 70 09:18:57 -61.668159 0.250398 BFGS: 71 09:18:57 -61.668941 0.178258 BFGS: 72 09:18:57 -61.670276 0.106856 BFGS: 73 09:18:57 -61.672346 0.067681 BFGS: 74 09:18:58 -61.675387 0.095314 BFGS: 75 09:18:58 -61.679607 0.127098 BFGS: 76 09:18:58 -61.685249 0.163545 BFGS: 77 09:18:58 -61.692222 0.202746 BFGS: 78 09:18:58 -61.700197 0.242442 BFGS: 79 09:18:58 -61.709130 0.282934 BFGS: 80 09:18:58 -61.718888 0.326651 BFGS: 81 09:18:58 -61.729368 0.374699 BFGS: 82 09:18:58 -61.740451 0.439393 BFGS: 83 09:18:58 -61.752146 0.459797 BFGS: 84 09:18:58 -61.763997 0.614684 BFGS: 85 09:18:58 -61.776284 0.535920 BFGS: 86 09:18:58 -61.788878 0.647471 BFGS: 87 09:18:58 -61.803162 0.674834 BFGS: 88 09:18:58 -61.819851 0.745436 BFGS: 89 09:18:58 -61.839788 0.793787 BFGS: 90 09:18:58 -61.863581 0.847054 BFGS: 91 09:18:58 -61.891788 0.891196 BFGS: 92 09:18:59 -61.924429 0.930882 BFGS: 93 09:18:59 -61.960916 0.961325 BFGS: 94 09:18:59 -62.001653 0.989954 BFGS: 95 09:18:59 -62.046377 1.008041 BFGS: 96 09:18:59 -62.094725 1.019929 BFGS: 97 09:18:59 -62.146241 1.022039 BFGS: 98 09:18:59 -62.200352 1.015760 BFGS: 99 09:18:59 -62.256379 0.999328 BFGS: 100 09:18:59 -62.313520 0.973020 BFGS: 101 09:18:59 -62.370852 0.935698 BFGS: 102 09:18:59 -62.427325 0.887050 BFGS: 103 09:18:59 -62.481771 0.825946 BFGS: 104 09:18:59 -62.532888 0.751439