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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 16:06:25 -53.891230 3.4109 BFGS: 1 16:06:25 -54.637402 2.1907 BFGS: 2 16:06:25 -55.216063 1.3475 BFGS: 3 16:06:25 -55.607385 0.7731 BFGS: 4 16:06:25 -55.792799 0.3482 BFGS: 5 16:06:25 -55.819980 0.1845 BFGS: 6 16:06:26 -55.825452 0.1743 BFGS: 7 16:06:26 -55.831104 0.1469 BFGS: 8 16:06:26 -55.833210 0.1370 BFGS: 9 16:06:26 -55.840728 0.1634 BFGS: 10 16:06:26 -55.855494 0.2816 BFGS: 11 16:06:26 -55.871246 0.3515 BFGS: 12 16:06:26 -55.888325 0.3980 BFGS: 13 16:06:27 -55.906426 0.4314 BFGS: 14 16:06:27 -55.925285 0.4564 BFGS: 15 16:06:27 -55.944712 0.4755 BFGS: 16 16:06:27 -55.964566 0.4900 BFGS: 17 16:06:27 -55.987556 0.5008 BFGS: 18 16:06:27 -56.010324 0.5093 BFGS: 19 16:06:27 -56.030941 0.5150 BFGS: 20 16:06:28 -56.051616 0.5174 BFGS: 21 16:06:28 -56.072278 0.5169 BFGS: 22 16:06:28 -56.094861 0.5137 BFGS: 23 16:06:28 -56.115268 0.5081 BFGS: 24 16:06:29 -56.135459 0.4998 BFGS: 25 16:06:29 -56.157085 0.4885 BFGS: 26 16:06:29 -56.176613 0.4749 BFGS: 27 16:06:30 -56.195662 0.4576 BFGS: 28 16:06:30 -56.214112 0.4367 BFGS: 29 16:06:30 -56.231820 0.4118 BFGS: 30 16:06:31 -56.248620 0.3827 BFGS: 31 16:06:31 -56.264314 0.3491 BFGS: 32 16:06:32 -56.280034 0.3106 BFGS: 33 16:06:32 -56.292553 0.2690 BFGS: 34 16:06:33 -56.303586 0.2239 BFGS: 35 16:06:34 -56.313630 0.1780 BFGS: 36 16:06:34 -56.320528 0.1281 BFGS: 37 16:06:35 -56.326016 0.0799 BFGS: 38 16:06:36 -56.328996 0.0685 BFGS: 39 16:06:36 -56.330273 0.0813 BFGS: 40 16:06:37 -56.335491 0.1538 BFGS: 41 16:06:38 -56.341800 0.2179 BFGS: 42 16:06:38 -56.350993 0.2584 BFGS: 43 16:06:39 -56.363437 0.2302 BFGS: 44 16:06:39 -56.379077 0.1205 BFGS: 45 16:06:40 -56.388056 0.0658 BFGS: 46 16:06:40 -56.393101 0.0597 BFGS: 47 16:06:40 -56.396953 0.0629 BFGS: 48 16:06:41 -56.399530 0.0722 BFGS: 49 16:06:41 -56.402672 0.0801 BFGS: 50 16:06:42 -56.405922 0.0855 BFGS: 51 16:06:43 -56.410333 0.0888 BFGS: 52 16:06:43 -56.416055 0.0902 BFGS: 53 16:06:43 -56.423048 0.0901 BFGS: 54 16:06:44 -56.431229 0.0890 BFGS: 55 16:06:45 -56.440568 0.0873 BFGS: 56 16:06:45 -56.451123 0.0850 BFGS: 57 16:06:46 -56.463351 0.0821 BFGS: 58 16:06:47 -56.486344 0.0857 BFGS: 59 16:06:48 -56.510616 0.0728 BFGS: 60 16:06:49 -56.531561 0.0807 BFGS: 61 16:06:49 -56.539592 0.0565 BFGS: 62 16:06:50 -56.546668 0.0687 BFGS: 63 16:06:51 -56.552345 0.0587 BFGS: 64 16:06:52 -56.556843 0.0580 BFGS: 65 16:06:52 -56.549153 0.0471 BFGS: 66 16:06:54 -56.550191 0.0480 BFGS: 67 16:06:55 -56.551477 0.0244 BFGS: 68 16:06:56 -56.552224 0.0140 BFGS: 69 16:06:56 -56.552863 0.0033 BFGS: 70 16:06:57 -56.553031 0.0016 BFGS: 71 16:06:58 -56.553066 0.0006 BFGS: 72 16:06:58 -56.553059 0.0002 BFGS: 73 16:06:58 -56.553057 0.0000 BFGS: 74 16:06:59 -56.553057 0.0000 BFGS: 75 16:06:59 -56.553057 0.0000 BFGS: 76 16:07:00 -56.553057 0.0000 BFGS: 77 16:07:00 -56.553057 0.0000 BFGS: 78 16:07:00 -56.553057 0.0000 Minimization converged after 78 steps. Maximum force component: 1.620556032409779e-09 eV/Angstrom Maximum stress component: 2.7805913568730307e-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 = [[0.44801407 0.23926198 0.13917141] [0.05198593 0.76073802 0.63917141] [0.55198593 0.73926198 0.36082859] [0.94801407 0.26073802 0.86082859] [0.13917141 0.44801407 0.23926198] [0.63917141 0.05198593 0.76073802] [0.36082859 0.55198593 0.73926198] [0.86082859 0.94801407 0.26073802] [0.23926198 0.13917141 0.44801407] [0.76073802 0.63917141 0.05198593] [0.73926198 0.36082859 0.55198593] [0.26073802 0.86082859 0.94801407] [0.26868012 0.26868012 0.26868012] [0.23131988 0.73131988 0.76868012] [0.73131988 0.76868012 0.23131988] [0.76868012 0.23131988 0.73131988]] cellpar = Cell([4.500921397377099, 4.500921397377099, 4.500921397377099]) forces = [[ 1.62055603e-09 1.95357875e-10 -1.45907170e-09] [-1.62055603e-09 -1.95357875e-10 -1.45907170e-09] [-1.62055603e-09 1.95357875e-10 1.45907170e-09] [ 1.62055603e-09 -1.95357875e-10 1.45907170e-09] [-1.45907170e-09 1.62055603e-09 1.95357875e-10] [-1.45907170e-09 -1.62055603e-09 -1.95357875e-10] [ 1.45907170e-09 -1.62055603e-09 1.95357875e-10] [ 1.45907170e-09 1.62055603e-09 -1.95357875e-10] [ 1.95357875e-10 -1.45907170e-09 1.62055603e-09] [-1.95357875e-10 -1.45907170e-09 -1.62055603e-09] [ 1.95357875e-10 1.45907170e-09 -1.62055603e-09] [-1.95357875e-10 1.45907170e-09 1.62055603e-09] [ 2.10367936e-10 2.10367936e-10 2.10367936e-10] [-2.10367936e-10 -2.10367936e-10 2.10367936e-10] [-2.10367936e-10 2.10367936e-10 -2.10367936e-10] [ 2.10367936e-10 -2.10367936e-10 -2.10367936e-10]] stress = [-2.78059136e-10 -2.78059136e-10 -2.78059136e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.50842283028244 =============================================== ==== 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 16:07:06 -53.665751 3.3267 BFGS: 1 16:07:07 -54.400784 2.1857 BFGS: 2 16:07:07 -54.991825 1.3709 BFGS: 3 16:07:07 -55.389325 0.8037 BFGS: 4 16:07:08 -55.585779 0.3780 BFGS: 5 16:07:08 -55.616040 0.1733 BFGS: 6 16:07:08 -55.622151 0.1614 BFGS: 7 16:07:08 -55.627556 0.1333 BFGS: 8 16:07:09 -55.629260 0.1244 BFGS: 9 16:07:09 -55.635571 0.1479 BFGS: 10 16:07:09 -55.649247 0.2719 BFGS: 11 16:07:09 -55.664306 0.3464 BFGS: 12 16:07:10 -55.680751 0.3963 BFGS: 13 16:07:10 -55.698251 0.4333 BFGS: 14 16:07:10 -55.716523 0.4627 BFGS: 15 16:07:10 -55.735368 0.4870 BFGS: 16 16:07:10 -55.754649 0.5076 BFGS: 17 16:07:11 -55.774268 0.5254 BFGS: 18 16:07:11 -55.794148 0.5409 BFGS: 19 16:07:11 -55.814223 0.5543 BFGS: 20 16:07:12 -55.834434 0.5659 BFGS: 21 16:07:12 -55.854728 0.5759 BFGS: 22 16:07:12 -55.875050 0.5843 BFGS: 23 16:07:13 -55.895352 0.5912 BFGS: 24 16:07:14 -55.915587 0.5965 BFGS: 25 16:07:14 -55.938220 0.6002 BFGS: 26 16:07:14 -55.958213 0.6024 BFGS: 27 16:07:15 -55.980544 0.6030 BFGS: 28 16:07:15 -56.000212 0.6028 BFGS: 29 16:07:16 -56.019645 0.6000 BFGS: 30 16:07:16 -56.038830 0.5947 BFGS: 31 16:07:17 -56.057756 0.5867 BFGS: 32 16:07:18 -56.079939 0.5757 BFGS: 33 16:07:18 -56.098360 0.5626 BFGS: 34 16:07:19 -56.116506 0.5449 BFGS: 35 16:07:20 -56.134371 0.5222 BFGS: 36 16:07:20 -56.151928 0.4937 BFGS: 37 16:07:21 -56.169119 0.4582 BFGS: 38 16:07:22 -56.187074 0.4138 BFGS: 39 16:07:23 -56.203089 0.3583 BFGS: 40 16:07:24 -56.217357 0.2903 BFGS: 41 16:07:24 -56.229986 0.2038 BFGS: 42 16:07:25 -56.240339 0.1008 BFGS: 43 16:07:26 -56.243580 0.0785 BFGS: 44 16:07:27 -56.247046 0.1114 BFGS: 45 16:07:27 -56.250835 0.1453 BFGS: 46 16:07:28 -56.255136 0.1459 BFGS: 47 16:07:29 -56.261779 0.1179 BFGS: 48 16:07:29 -56.269878 0.0772 BFGS: 49 16:07:30 -56.286442 0.0474 BFGS: 50 16:07:31 -56.295248 0.0309 BFGS: 51 16:07:32 -56.301607 0.0303 BFGS: 52 16:07:33 -56.307162 0.0326 BFGS: 53 16:07:33 -56.310525 0.0318 BFGS: 54 16:07:34 -56.313400 0.0325 BFGS: 55 16:07:34 -56.314246 0.0292 BFGS: 56 16:07:34 -56.314429 0.0287 BFGS: 57 16:07:35 -56.315770 0.0488 BFGS: 58 16:07:36 -56.317920 0.0869 BFGS: 59 16:07:37 -56.324217 0.1728 BFGS: 60 16:07:37 -56.331741 0.2598 BFGS: 61 16:07:38 -56.341857 0.3432 BFGS: 62 16:07:39 -56.354224 0.4055 BFGS: 63 16:07:39 -56.372268 0.4314 BFGS: 64 16:07:40 -56.399039 0.4101 BFGS: 65 16:07:41 -56.437307 0.3344 BFGS: 66 16:07:42 -56.481380 0.2311 BFGS: 67 16:07:42 -56.518910 0.1419 BFGS: 68 16:07:43 -56.544167 0.0532 BFGS: 69 16:07:44 -56.548579 0.1247 BFGS: 70 16:07:45 -56.543758 0.2172 BFGS: 71 16:07:45 -56.553108 0.0018 BFGS: 72 16:07:46 -56.553065 0.0009 BFGS: 73 16:07:47 -56.553064 0.0002 BFGS: 74 16:07:47 -56.553058 0.0001 BFGS: 75 16:07:48 -56.553057 0.0000 BFGS: 76 16:07:49 -56.553057 0.0000 BFGS: 77 16:07:50 -56.553057 0.0000 BFGS: 78 16:07:50 -56.553057 0.0000 BFGS: 79 16:07:51 -56.553057 0.0000 Minimization converged after 79 steps. Maximum force component: 3.726083301971151e-09 eV/Angstrom Maximum stress component: 6.091152377761132e-11 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 = [[0.30198593 0.38917141 0.98926198] [0.19801407 0.61082859 0.48926198] [0.69801407 0.88917141 0.51073802] [0.80198593 0.11082859 0.01073802] [0.98926198 0.30198593 0.38917141] [0.48926198 0.19801407 0.61082859] [0.51073802 0.69801407 0.88917141] [0.01073802 0.80198593 0.11082859] [0.38917141 0.98926198 0.30198593] [0.61082859 0.48926198 0.19801407] [0.88917141 0.51073802 0.69801407] [0.11082859 0.01073802 0.80198593] [0.98131988 0.98131988 0.98131988] [0.51868012 0.01868012 0.48131988] [0.01868012 0.48131988 0.51868012] [0.48131988 0.51868012 0.01868012]] cellpar = Cell([4.500921397945246, 4.500921397945246, 4.500921397945246]) forces = [[ 3.72608330e-09 2.09485924e-09 -6.17692998e-11] [-3.72608330e-09 -2.09485924e-09 -6.17692998e-11] [-3.72608330e-09 2.09485924e-09 6.17692998e-11] [ 3.72608330e-09 -2.09485924e-09 6.17692998e-11] [-6.17692998e-11 3.72608330e-09 2.09485924e-09] [-6.17692998e-11 -3.72608330e-09 -2.09485924e-09] [ 6.17692998e-11 -3.72608330e-09 2.09485924e-09] [ 6.17692998e-11 3.72608330e-09 -2.09485924e-09] [ 2.09485924e-09 -6.17692998e-11 3.72608330e-09] [-2.09485924e-09 -6.17692998e-11 -3.72608330e-09] [ 2.09485924e-09 6.17692998e-11 -3.72608330e-09] [-2.09485924e-09 6.17692998e-11 3.72608330e-09] [-7.77408496e-10 -7.77408496e-10 -7.77408496e-10] [ 7.77408496e-10 7.77408496e-10 -7.77408496e-10] [ 7.77408496e-10 -7.77408496e-10 7.77408496e-10] [-7.77408496e-10 7.77408496e-10 7.77408496e-10]] stress = [6.09115238e-11 6.09115238e-11 6.09115238e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.5084228302774547 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0