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 12:32:42 -53.891230 3.410924 BFGS: 1 12:32:42 -54.637402 2.190680 BFGS: 2 12:32:42 -55.216063 1.347468 BFGS: 3 12:32:42 -55.607385 0.773096 BFGS: 4 12:32:43 -55.792799 0.348220 BFGS: 5 12:32:43 -55.819980 0.184543 BFGS: 6 12:32:43 -55.825452 0.174279 BFGS: 7 12:32:43 -55.831104 0.146918 BFGS: 8 12:32:44 -55.833210 0.136962 BFGS: 9 12:32:44 -55.840728 0.163439 BFGS: 10 12:32:44 -55.855494 0.281648 BFGS: 11 12:32:44 -55.871246 0.351534 BFGS: 12 12:32:45 -55.888325 0.397980 BFGS: 13 12:32:45 -55.906426 0.431374 BFGS: 14 12:32:45 -55.925285 0.456410 BFGS: 15 12:32:45 -55.944712 0.475486 BFGS: 16 12:32:46 -55.964566 0.489958 BFGS: 17 12:32:46 -55.987556 0.500763 BFGS: 18 12:32:46 -56.010324 0.509291 BFGS: 19 12:32:47 -56.030941 0.514982 BFGS: 20 12:32:47 -56.051616 0.517367 BFGS: 21 12:32:47 -56.072278 0.516941 BFGS: 22 12:32:47 -56.094861 0.513743 BFGS: 23 12:32:48 -56.115268 0.508104 BFGS: 24 12:32:48 -56.135459 0.499780 BFGS: 25 12:32:48 -56.157085 0.488528 BFGS: 26 12:32:49 -56.176613 0.474922 BFGS: 27 12:32:49 -56.195662 0.457644 BFGS: 28 12:32:49 -56.214112 0.436654 BFGS: 29 12:32:49 -56.231820 0.411754 BFGS: 30 12:32:50 -56.248620 0.382665 BFGS: 31 12:32:50 -56.264314 0.349062 BFGS: 32 12:32:50 -56.280034 0.310562 BFGS: 33 12:32:51 -56.292553 0.269036 BFGS: 34 12:32:51 -56.303586 0.223885 BFGS: 35 12:32:51 -56.313630 0.178042 BFGS: 36 12:32:51 -56.320528 0.128113 BFGS: 37 12:32:52 -56.326016 0.079885 BFGS: 38 12:32:52 -56.328996 0.068506 BFGS: 39 12:32:52 -56.330273 0.081338 BFGS: 40 12:32:53 -56.335491 0.153789 BFGS: 41 12:32:53 -56.341800 0.217948 BFGS: 42 12:32:53 -56.350993 0.258437 BFGS: 43 12:32:53 -56.363437 0.230247 BFGS: 44 12:32:54 -56.379077 0.120495 BFGS: 45 12:32:54 -56.388056 0.065849 BFGS: 46 12:32:54 -56.393101 0.059654 BFGS: 47 12:32:55 -56.396953 0.062891 BFGS: 48 12:32:55 -56.399530 0.072178 BFGS: 49 12:32:55 -56.402672 0.080063 BFGS: 50 12:32:56 -56.405922 0.085487 BFGS: 51 12:32:56 -56.410333 0.088759 BFGS: 52 12:32:56 -56.416055 0.090163 BFGS: 53 12:32:57 -56.423048 0.090130 BFGS: 54 12:32:57 -56.431229 0.089050 BFGS: 55 12:32:57 -56.440568 0.087273 BFGS: 56 12:32:58 -56.451123 0.084984 BFGS: 57 12:32:58 -56.463351 0.082084 BFGS: 58 12:32:59 -56.486344 0.085661 BFGS: 59 12:32:59 -56.510616 0.072805 BFGS: 60 12:32:59 -56.531561 0.080669 BFGS: 61 12:33:00 -56.539592 0.056451 BFGS: 62 12:33:00 -56.546668 0.068663 BFGS: 63 12:33:00 -56.552345 0.058735 BFGS: 64 12:33:01 -56.556843 0.058019 BFGS: 65 12:33:01 -56.549153 0.047136 BFGS: 66 12:33:01 -56.550191 0.047994 BFGS: 67 12:33:02 -56.551477 0.024401 BFGS: 68 12:33:02 -56.552224 0.014046 BFGS: 69 12:33:02 -56.552863 0.003293 BFGS: 70 12:33:03 -56.553031 0.001644 BFGS: 71 12:33:03 -56.553066 0.000623 BFGS: 72 12:33:03 -56.553059 0.000189 BFGS: 73 12:33:04 -56.553057 0.000040 BFGS: 74 12:33:04 -56.553057 0.000014 BFGS: 75 12:33:04 -56.553057 0.000001 BFGS: 76 12:33:05 -56.553057 0.000000 BFGS: 77 12:33:05 -56.553057 0.000000 BFGS: 78 12:33:06 -56.553057 0.000000 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 12:33:18 -53.665751 3.326695 BFGS: 1 12:33:19 -54.400784 2.185700 BFGS: 2 12:33:19 -54.991825 1.370871 BFGS: 3 12:33:19 -55.389325 0.803651 BFGS: 4 12:33:19 -55.585779 0.378049 BFGS: 5 12:33:20 -55.616040 0.173325 BFGS: 6 12:33:20 -55.622151 0.161400 BFGS: 7 12:33:20 -55.627556 0.133302 BFGS: 8 12:33:20 -55.629260 0.124415 BFGS: 9 12:33:21 -55.635571 0.147857 BFGS: 10 12:33:21 -55.649247 0.271868 BFGS: 11 12:33:21 -55.664306 0.346395 BFGS: 12 12:33:21 -55.680751 0.396277 BFGS: 13 12:33:22 -55.698251 0.433308 BFGS: 14 12:33:22 -55.716523 0.462679 BFGS: 15 12:33:22 -55.735368 0.486977 BFGS: 16 12:33:22 -55.754649 0.507613 BFGS: 17 12:33:23 -55.774268 0.525410 BFGS: 18 12:33:23 -55.794148 0.540868 BFGS: 19 12:33:23 -55.814223 0.554308 BFGS: 20 12:33:23 -55.834434 0.565941 BFGS: 21 12:33:23 -55.854728 0.575910 BFGS: 22 12:33:24 -55.875050 0.584304 BFGS: 23 12:33:24 -55.895352 0.591166 BFGS: 24 12:33:24 -55.915587 0.596500 BFGS: 25 12:33:24 -55.938220 0.600225 BFGS: 26 12:33:25 -55.958213 0.602362 BFGS: 27 12:33:25 -55.980544 0.603015 BFGS: 28 12:33:25 -56.000212 0.602820 BFGS: 29 12:33:25 -56.019645 0.600007 BFGS: 30 12:33:26 -56.038830 0.594704 BFGS: 31 12:33:26 -56.057756 0.586726 BFGS: 32 12:33:26 -56.079939 0.575688 BFGS: 33 12:33:26 -56.098360 0.562641 BFGS: 34 12:33:27 -56.116506 0.544920 BFGS: 35 12:33:27 -56.134371 0.522215 BFGS: 36 12:33:27 -56.151928 0.493716 BFGS: 37 12:33:27 -56.169119 0.458193 BFGS: 38 12:33:28 -56.187074 0.413769 BFGS: 39 12:33:28 -56.203089 0.358261 BFGS: 40 12:33:28 -56.217357 0.290324 BFGS: 41 12:33:29 -56.229986 0.203753 BFGS: 42 12:33:29 -56.240339 0.100761 BFGS: 43 12:33:29 -56.243580 0.078491 BFGS: 44 12:33:30 -56.247046 0.111350 BFGS: 45 12:33:30 -56.250835 0.145256 BFGS: 46 12:33:30 -56.255136 0.145884 BFGS: 47 12:33:31 -56.261779 0.117890 BFGS: 48 12:33:31 -56.269878 0.077237 BFGS: 49 12:33:31 -56.286442 0.047380 BFGS: 50 12:33:31 -56.295248 0.030875 BFGS: 51 12:33:32 -56.301607 0.030261 BFGS: 52 12:33:32 -56.307162 0.032620 BFGS: 53 12:33:33 -56.310525 0.031779 BFGS: 54 12:33:33 -56.313400 0.032480 BFGS: 55 12:33:33 -56.314246 0.029163 BFGS: 56 12:33:34 -56.314429 0.028665 BFGS: 57 12:33:34 -56.315770 0.048843 BFGS: 58 12:33:35 -56.317920 0.086862 BFGS: 59 12:33:35 -56.324217 0.172796 BFGS: 60 12:33:35 -56.331741 0.259843 BFGS: 61 12:33:36 -56.341857 0.343161 BFGS: 62 12:33:36 -56.354224 0.405539 BFGS: 63 12:33:37 -56.372268 0.431431 BFGS: 64 12:33:37 -56.399039 0.410144 BFGS: 65 12:33:37 -56.437307 0.334355 BFGS: 66 12:33:38 -56.481380 0.231061 BFGS: 67 12:33:38 -56.518910 0.141946 BFGS: 68 12:33:39 -56.544167 0.053248 BFGS: 69 12:33:39 -56.548579 0.124709 BFGS: 70 12:33:39 -56.543758 0.217221 BFGS: 71 12:33:40 -56.553108 0.001757 BFGS: 72 12:33:40 -56.553065 0.000890 BFGS: 73 12:33:40 -56.553064 0.000170 BFGS: 74 12:33:41 -56.553058 0.000103 BFGS: 75 12:33:41 -56.553057 0.000017 BFGS: 76 12:33:42 -56.553057 0.000003 BFGS: 77 12:33:42 -56.553057 0.000001 BFGS: 78 12:33:42 -56.553057 0.000000 BFGS: 79 12:33:43 -56.553057 0.000000 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