element(s): ['N', 'O'] AFLOW prototype label: AB2_mP12_14_e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1702', '0.79013646', '1.1027195', '118.0594', '0.84074191', '0.99737673', '0.97999436', '0.72168077', '0.80976473', '0.86474368', '0.79935321', '0.18189153', '0.075242071'] Parameter values for parameter set 1: ['7.1001', '0.70591963', '0.96874692', '128.6149', '0.14623711', '0.99733928', '0.15927647', '0.16074547', '0.81527737', '0.28245846', '0.27851442', '0.17611624', '0.19687085'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O', 'O'] representative atom coordinates = [[0.88075319 0.99737673 0.86074755] [0.99219341 0.80976473 0.85693709] [0.64886907 0.18189153 0.72411114]] spacegroup = 14 cell = [[6.6985, 0, 0], [0, 4.8753, 0], [-9.4340156494458, 0, 5.5307217626647]] ========================================= Step Time Energy fmax BFGS: 0 13:30:51 -37.797050 46.0077 BFGS: 1 13:30:51 -39.452438 3.7459 BFGS: 2 13:30:51 -40.488666 4.1392 BFGS: 3 13:30:51 -41.350494 5.3320 BFGS: 4 13:30:52 -42.576420 2.8751 BFGS: 5 13:30:52 -42.967203 3.2875 BFGS: 6 13:30:52 -42.668841 7.4381 BFGS: 7 13:30:52 -43.041430 1.8794 BFGS: 8 13:30:52 -42.975821 3.0873 BFGS: 9 13:30:52 -43.070388 0.8283 BFGS: 10 13:30:52 -43.078384 0.4731 BFGS: 11 13:30:52 -43.085555 0.1467 BFGS: 12 13:30:52 -43.085814 0.0394 BFGS: 13 13:30:52 -43.085971 0.0565 BFGS: 14 13:30:52 -43.086497 0.1981 BFGS: 15 13:30:52 -43.087673 0.3851 BFGS: 16 13:30:52 -43.090540 0.6361 BFGS: 17 13:30:52 -43.094881 0.7805 BFGS: 18 13:30:52 -43.099356 0.7781 BFGS: 19 13:30:52 -43.103702 0.6767 BFGS: 20 13:30:52 -43.107548 0.4992 BFGS: 21 13:30:52 -43.110549 0.2564 BFGS: 22 13:30:52 -43.112326 0.0993 BFGS: 23 13:30:52 -43.112715 0.1224 BFGS: 24 13:30:52 -43.113021 0.1139 BFGS: 25 13:30:52 -43.113184 0.0482 BFGS: 26 13:30:52 -43.113261 0.0199 BFGS: 27 13:30:52 -43.113328 0.0352 BFGS: 28 13:30:52 -43.113370 0.0324 BFGS: 29 13:30:52 -43.113392 0.0174 BFGS: 30 13:30:52 -43.113410 0.0109 BFGS: 31 13:30:52 -43.113449 0.0318 BFGS: 32 13:30:52 -43.113540 0.0695 BFGS: 33 13:30:52 -43.113749 0.1185 BFGS: 34 13:30:53 -43.114152 0.1609 BFGS: 35 13:30:53 -43.114734 0.1564 BFGS: 36 13:30:53 -43.115205 0.0826 BFGS: 37 13:30:53 -43.115317 0.0110 BFGS: 38 13:30:53 -43.115328 0.0075 BFGS: 39 13:30:53 -43.115331 0.0079 BFGS: 40 13:30:53 -43.115334 0.0043 BFGS: 41 13:30:53 -43.115337 0.0064 BFGS: 42 13:30:53 -43.115342 0.0140 BFGS: 43 13:30:53 -43.115350 0.0265 BFGS: 44 13:30:53 -43.115365 0.0417 BFGS: 45 13:30:53 -43.115397 0.0598 BFGS: 46 13:30:53 -43.115462 0.0758 BFGS: 47 13:30:53 -43.115564 0.0755 BFGS: 48 13:30:53 -43.115654 0.0479 BFGS: 49 13:30:53 -43.115693 0.0126 BFGS: 50 13:30:53 -43.115698 0.0033 BFGS: 51 13:30:53 -43.115699 0.0018 BFGS: 52 13:30:53 -43.115699 0.0022 BFGS: 53 13:30:53 -43.115701 0.0052 BFGS: 54 13:30:53 -43.115704 0.0110 BFGS: 55 13:30:53 -43.115713 0.0202 BFGS: 56 13:30:53 -43.115734 0.0327 BFGS: 57 13:30:53 -43.115774 0.0432 BFGS: 58 13:30:53 -43.115826 0.0355 BFGS: 59 13:30:53 -43.115851 0.0101 BFGS: 60 13:30:53 -43.115854 0.0022 BFGS: 61 13:30:53 -43.115854 0.0011 BFGS: 62 13:30:53 -43.115854 0.0011 BFGS: 63 13:30:53 -43.115854 0.0011 BFGS: 64 13:30:53 -43.115854 0.0018 BFGS: 65 13:30:53 -43.115854 0.0036 BFGS: 66 13:30:54 -43.115855 0.0065 BFGS: 67 13:30:54 -43.115857 0.0108 BFGS: 68 13:30:54 -43.115862 0.0160 BFGS: 69 13:30:54 -43.115871 0.0193 BFGS: 70 13:30:54 -43.115881 0.0153 BFGS: 71 13:30:54 -43.115887 0.0055 BFGS: 72 13:30:54 -43.115888 0.0006 BFGS: 73 13:30:54 -43.115889 0.0003 BFGS: 74 13:30:54 -43.115889 0.0003 BFGS: 75 13:30:54 -43.115889 0.0003 BFGS: 76 13:30:54 -43.115889 0.0002 BFGS: 77 13:30:54 -43.115889 0.0005 BFGS: 78 13:30:54 -43.115889 0.0009 BFGS: 79 13:30:54 -43.115890 0.0015 BFGS: 80 13:30:54 -43.115891 0.0021 BFGS: 81 13:30:54 -43.115892 0.0020 BFGS: 82 13:30:54 -43.115892 0.0011 BFGS: 83 13:30:54 -43.115892 0.0003 BFGS: 84 13:30:54 -43.115892 0.0001 BFGS: 85 13:30:54 -43.115892 0.0001 BFGS: 86 13:30:54 -43.115892 0.0001 BFGS: 87 13:30:54 -43.115892 0.0001 BFGS: 88 13:30:54 -43.115892 0.0002 BFGS: 89 13:30:54 -43.115892 0.0004 BFGS: 90 13:30:54 -43.115892 0.0007 BFGS: 91 13:30:54 -43.115892 0.0010 BFGS: 92 13:30:54 -43.115892 0.0013 BFGS: 93 13:30:54 -43.115892 0.0010 BFGS: 94 13:30:54 -43.115893 0.0004 BFGS: 95 13:30:54 -43.115893 0.0000 BFGS: 96 13:30:54 -43.115893 0.0000 BFGS: 97 13:30:55 -43.115893 0.0000 BFGS: 98 13:30:55 -43.115893 0.0000 BFGS: 99 13:30:55 -43.115893 0.0000 BFGS: 100 13:30:55 -43.115893 0.0000 Minimization converged after 100 steps. Maximum force component: 3.298041408380432e-09 eV/Angstrom Maximum stress component: 1.304306084951322e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.88999048 0.00309198 0.88323635] [0.11000952 0.50309198 0.61676365] [0.11000952 0.99690802 0.11676365] [0.88999048 0.49690802 0.38323635] [0.94777641 0.82262159 0.83601547] [0.05222359 0.32262159 0.66398453] [0.05222359 0.17737841 0.16398453] [0.94777641 0.67737841 0.33601547] [0.64880072 0.18801071 0.73675382] [0.35119928 0.68801071 0.76324618] [0.35119928 0.81198929 0.26324618] [0.64880072 0.31198929 0.23675382]] cellpar = Cell([[6.952817603019064, -1.454108173924936e-18, 0.12911418931742033], [-1.0768305823560815e-18, 5.070823657102919, -1.1369399522450026e-18], [-9.686672499311838, 7.423074748536761e-19, 5.4671750195475]]) forces = [[-1.06245355e-10 1.63946290e-10 6.31810167e-10] [ 1.06245355e-10 1.63946290e-10 -6.31810167e-10] [ 1.06245355e-10 -1.63946290e-10 -6.31810167e-10] [-1.06245355e-10 -1.63946290e-10 6.31810167e-10] [-2.21719830e-09 2.70222967e-09 -1.43854488e-10] [ 2.21719830e-09 2.70222967e-09 1.43854488e-10] [ 2.21719830e-09 -2.70222967e-09 1.43854488e-10] [-2.21719830e-09 -2.70222967e-09 -1.43854488e-10] [ 1.07655128e-09 -3.29804141e-09 2.52096803e-09] [-1.07655128e-09 -3.29804141e-09 -2.52096803e-09] [-1.07655128e-09 3.29804141e-09 -2.52096803e-09] [ 1.07655128e-09 3.29804141e-09 2.52096803e-09]] stress = [ 5.79354695e-11 1.30430608e-10 7.65761993e-11 -1.53055622e-29 -1.10520540e-11 4.41190253e-30] energy per atom = -3.5000447477639987 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O', 'O'] representative atom coordinates = [[0.85376289 0.99733928 0.98696064] [0.83925453 0.81527737 0.87828701] [0.72148558 0.17611624 0.08164357]] spacegroup = 14 cell = [[6.0635, 0, 0], [0, 5.0121, 0], [2.7759618179143, 0, 6.2931447802734]] ========================================= Step Time Energy fmax BFGS: 0 13:30:56 -37.929981 45.0124 BFGS: 1 13:30:56 -39.446729 3.8539 BFGS: 2 13:30:56 -40.489310 4.2931 BFGS: 3 13:30:56 -41.318437 5.7167 BFGS: 4 13:30:56 -41.777202 7.4209 BFGS: 5 13:30:56 -42.444934 4.1921 BFGS: 6 13:30:56 -42.606811 6.1164 BFGS: 7 13:30:56 -42.806348 2.0189 BFGS: 8 13:30:56 -42.822697 1.9010 BFGS: 9 13:30:56 -42.867515 2.3855 BFGS: 10 13:30:56 -42.901124 2.7339 BFGS: 11 13:30:56 -43.020657 2.5228 BFGS: 12 13:30:56 -43.073869 1.2352 BFGS: 13 13:30:56 -43.087578 0.3318 BFGS: 14 13:30:56 -43.090789 0.0763 BFGS: 15 13:30:56 -43.091303 0.1198 BFGS: 16 13:30:56 -43.091621 0.0956 BFGS: 17 13:30:56 -43.091990 0.0427 BFGS: 18 13:30:56 -43.092380 0.0588 BFGS: 19 13:30:56 -43.093096 0.1373 BFGS: 20 13:30:57 -43.094647 0.2350 BFGS: 21 13:30:57 -43.098243 0.2951 BFGS: 22 13:30:57 -43.103429 0.1663 BFGS: 23 13:30:57 -43.106969 0.2986 BFGS: 24 13:30:57 -43.108800 0.1698 BFGS: 25 13:30:57 -43.109160 0.0646 BFGS: 26 13:30:57 -43.109497 0.0724 BFGS: 27 13:30:57 -43.109949 0.1007 BFGS: 28 13:30:57 -43.110107 0.0532 BFGS: 29 13:30:57 -43.110137 0.0167 BFGS: 30 13:30:57 -43.110153 0.0150 BFGS: 31 13:30:57 -43.110180 0.0330 BFGS: 32 13:30:57 -43.110220 0.0443 BFGS: 33 13:30:57 -43.110259 0.0345 BFGS: 34 13:30:57 -43.110290 0.0332 BFGS: 35 13:30:57 -43.110329 0.0459 BFGS: 36 13:30:57 -43.110420 0.0728 BFGS: 37 13:30:57 -43.110636 0.1025 BFGS: 38 13:30:57 -43.111149 0.1728 BFGS: 39 13:30:57 -43.111822 0.2109 BFGS: 40 13:30:57 -43.112509 0.2133 BFGS: 41 13:30:57 -43.113091 0.1790 BFGS: 42 13:30:57 -43.113474 0.0992 BFGS: 43 13:30:57 -43.113569 0.0285 BFGS: 44 13:30:57 -43.113592 0.0120 BFGS: 45 13:30:57 -43.113601 0.0095 BFGS: 46 13:30:57 -43.113605 0.0067 BFGS: 47 13:30:57 -43.113611 0.0095 BFGS: 48 13:30:57 -43.113630 0.0302 BFGS: 49 13:30:57 -43.113660 0.0493 BFGS: 50 13:30:57 -43.113759 0.0884 BFGS: 51 13:30:57 -43.113979 0.1390 BFGS: 52 13:30:57 -43.114368 0.1737 BFGS: 53 13:30:57 -43.114754 0.1689 BFGS: 54 13:30:57 -43.115118 0.1385 BFGS: 55 13:30:57 -43.115406 0.0899 BFGS: 56 13:30:57 -43.115553 0.0207 BFGS: 57 13:30:57 -43.115564 0.0088 BFGS: 58 13:30:57 -43.115569 0.0036 BFGS: 59 13:30:57 -43.115570 0.0044 BFGS: 60 13:30:57 -43.115578 0.0093 BFGS: 61 13:30:57 -43.115589 0.0143 BFGS: 62 13:30:57 -43.115620 0.0215 BFGS: 63 13:30:57 -43.115677 0.0296 BFGS: 64 13:30:57 -43.115768 0.0229 BFGS: 65 13:30:57 -43.115835 0.0089 BFGS: 66 13:30:57 -43.115855 0.0048 BFGS: 67 13:30:57 -43.115857 0.0007 BFGS: 68 13:30:57 -43.115857 0.0008 BFGS: 69 13:30:58 -43.115857 0.0008 BFGS: 70 13:30:58 -43.115857 0.0011 BFGS: 71 13:30:58 -43.115858 0.0021 BFGS: 72 13:30:58 -43.115858 0.0041 BFGS: 73 13:30:58 -43.115860 0.0069 BFGS: 74 13:30:58 -43.115864 0.0107 BFGS: 75 13:30:58 -43.115871 0.0138 BFGS: 76 13:30:58 -43.115879 0.0117 BFGS: 77 13:30:58 -43.115884 0.0036 BFGS: 78 13:30:58 -43.115884 0.0004 BFGS: 79 13:30:58 -43.115884 0.0003 BFGS: 80 13:30:58 -43.115884 0.0003 BFGS: 81 13:30:58 -43.115884 0.0003 BFGS: 82 13:30:58 -43.115885 0.0006 BFGS: 83 13:30:58 -43.115885 0.0012 BFGS: 84 13:30:58 -43.115885 0.0022 BFGS: 85 13:30:58 -43.115885 0.0037 BFGS: 86 13:30:58 -43.115887 0.0054 BFGS: 87 13:30:58 -43.115889 0.0064 BFGS: 88 13:30:58 -43.115891 0.0048 BFGS: 89 13:30:58 -43.115893 0.0015 BFGS: 90 13:30:58 -43.115893 0.0002 BFGS: 91 13:30:58 -43.115893 0.0001 BFGS: 92 13:30:58 -43.115893 0.0001 BFGS: 93 13:30:58 -43.115893 0.0001 BFGS: 94 13:30:58 -43.115893 0.0001 BFGS: 95 13:30:58 -43.115893 0.0002 BFGS: 96 13:30:58 -43.115893 0.0004 BFGS: 97 13:30:58 -43.115893 0.0007 BFGS: 98 13:30:58 -43.115893 0.0009 BFGS: 99 13:30:58 -43.115893 0.0009 BFGS: 100 13:30:58 -43.115893 0.0005 BFGS: 101 13:30:58 -43.115893 0.0001 BFGS: 102 13:30:58 -43.115893 0.0000 BFGS: 103 13:30:58 -43.115893 0.0000 BFGS: 104 13:30:58 -43.115893 0.0000 BFGS: 105 13:30:58 -43.115893 0.0000 BFGS: 106 13:30:58 -43.115893 0.0000 BFGS: 107 13:30:58 -43.115893 0.0000 Minimization converged after 107 steps. Maximum force component: 7.948100251973195e-09 eV/Angstrom Maximum stress component: 1.6226539858580853e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.87648223 0.99690802 0.00675413] [0.12351777 0.49690802 0.49324587] [0.12351777 0.00309198 0.99324587] [0.87648223 0.50309198 0.50675413] [0.82470692 0.81198929 0.9120469 ] [0.17529308 0.31198929 0.5879531 ] [0.17529308 0.18801071 0.0879531 ] [0.82470692 0.68801071 0.4120469 ] [0.72425454 0.17737841 0.11176094] [0.27574546 0.67737841 0.38823906] [0.27574546 0.82262159 0.88823906] [0.72425454 0.32262159 0.61176094]] cellpar = Cell([[6.22459147861655, -9.670714500834292e-18, 0.21650966013334186], [-8.007627329652296e-18, 5.070823652452001, -3.7401158533094624e-18], [3.0713934858417518, -9.056572033880053e-18, 6.4145485047474935]]) forces = [[-7.94810025e-09 -2.57101930e-09 -1.67236487e-09] [ 7.94810025e-09 -2.57101930e-09 1.67236487e-09] [ 7.94810025e-09 2.57101930e-09 1.67236487e-09] [-7.94810025e-09 2.57101930e-09 -1.67236487e-09] [ 4.13615885e-10 7.40280666e-10 6.26000164e-10] [-4.13615885e-10 7.40280666e-10 -6.26000164e-10] [-4.13615885e-10 -7.40280666e-10 -6.26000164e-10] [ 4.13615885e-10 -7.40280666e-10 6.26000164e-10] [-2.02021150e-09 2.28656437e-09 1.61202724e-09] [ 2.02021150e-09 2.28656437e-09 -1.61202724e-09] [ 2.02021150e-09 -2.28656437e-09 -1.61202724e-09] [-2.02021150e-09 -2.28656437e-09 1.61202724e-09]] stress = [-1.62265399e-10 -2.92736494e-11 -1.59608059e-11 3.99911009e-27 3.73576609e-11 -9.46720273e-27] energy per atom = -3.5000447477641248 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0