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 14:21:09 -37.797050 46.007651 BFGS: 1 14:21:09 -39.452438 3.745941 BFGS: 2 14:21:10 -40.488666 4.139166 BFGS: 3 14:21:10 -41.350494 5.331954 BFGS: 4 14:21:11 -42.576420 2.875104 BFGS: 5 14:21:11 -42.967203 3.287536 BFGS: 6 14:21:11 -42.668841 7.438114 BFGS: 7 14:21:12 -43.041430 1.879372 BFGS: 8 14:21:12 -42.975821 3.087269 BFGS: 9 14:21:12 -43.070388 0.828290 BFGS: 10 14:21:12 -43.078384 0.473140 BFGS: 11 14:21:12 -43.085555 0.146720 BFGS: 12 14:21:12 -43.085814 0.039350 BFGS: 13 14:21:12 -43.085971 0.056532 BFGS: 14 14:21:12 -43.086497 0.198096 BFGS: 15 14:21:12 -43.087673 0.385056 BFGS: 16 14:21:12 -43.090540 0.636120 BFGS: 17 14:21:12 -43.094881 0.780480 BFGS: 18 14:21:12 -43.099356 0.778145 BFGS: 19 14:21:12 -43.103702 0.676681 BFGS: 20 14:21:12 -43.107548 0.499183 BFGS: 21 14:21:12 -43.110549 0.256424 BFGS: 22 14:21:12 -43.112326 0.099314 BFGS: 23 14:21:12 -43.112715 0.122410 BFGS: 24 14:21:12 -43.113021 0.113920 BFGS: 25 14:21:12 -43.113184 0.048217 BFGS: 26 14:21:12 -43.113261 0.019856 BFGS: 27 14:21:12 -43.113328 0.035196 BFGS: 28 14:21:12 -43.113370 0.032413 BFGS: 29 14:21:12 -43.113392 0.017374 BFGS: 30 14:21:12 -43.113410 0.010946 BFGS: 31 14:21:12 -43.113449 0.031765 BFGS: 32 14:21:12 -43.113540 0.069525 BFGS: 33 14:21:12 -43.113749 0.118497 BFGS: 34 14:21:12 -43.114152 0.160923 BFGS: 35 14:21:12 -43.114734 0.156402 BFGS: 36 14:21:12 -43.115205 0.082638 BFGS: 37 14:21:12 -43.115317 0.010993 BFGS: 38 14:21:13 -43.115328 0.007493 BFGS: 39 14:21:13 -43.115331 0.007899 BFGS: 40 14:21:13 -43.115334 0.004321 BFGS: 41 14:21:13 -43.115337 0.006375 BFGS: 42 14:21:13 -43.115342 0.013973 BFGS: 43 14:21:14 -43.115350 0.026540 BFGS: 44 14:21:14 -43.115365 0.041677 BFGS: 45 14:21:14 -43.115397 0.059773 BFGS: 46 14:21:14 -43.115462 0.075801 BFGS: 47 14:21:15 -43.115564 0.075526 BFGS: 48 14:21:15 -43.115654 0.047922 BFGS: 49 14:21:15 -43.115693 0.012573 BFGS: 50 14:21:16 -43.115698 0.003255 BFGS: 51 14:21:16 -43.115699 0.001816 BFGS: 52 14:21:16 -43.115699 0.002183 BFGS: 53 14:21:17 -43.115701 0.005158 BFGS: 54 14:21:17 -43.115704 0.010968 BFGS: 55 14:21:17 -43.115713 0.020154 BFGS: 56 14:21:18 -43.115734 0.032663 BFGS: 57 14:21:18 -43.115774 0.043150 BFGS: 58 14:21:18 -43.115826 0.035457 BFGS: 59 14:21:19 -43.115851 0.010111 BFGS: 60 14:21:19 -43.115854 0.002158 BFGS: 61 14:21:19 -43.115854 0.001114 BFGS: 62 14:21:19 -43.115854 0.001087 BFGS: 63 14:21:19 -43.115854 0.001150 BFGS: 64 14:21:19 -43.115854 0.001753 BFGS: 65 14:21:20 -43.115854 0.003623 BFGS: 66 14:21:20 -43.115855 0.006544 BFGS: 67 14:21:21 -43.115857 0.010817 BFGS: 68 14:21:21 -43.115862 0.016032 BFGS: 69 14:21:21 -43.115871 0.019349 BFGS: 70 14:21:21 -43.115881 0.015336 BFGS: 71 14:21:22 -43.115887 0.005529 BFGS: 72 14:21:22 -43.115888 0.000624 BFGS: 73 14:21:23 -43.115889 0.000291 BFGS: 74 14:21:23 -43.115889 0.000277 BFGS: 75 14:21:23 -43.115889 0.000260 BFGS: 76 14:21:23 -43.115889 0.000232 BFGS: 77 14:21:23 -43.115889 0.000492 BFGS: 78 14:21:24 -43.115889 0.000917 BFGS: 79 14:21:24 -43.115890 0.001498 BFGS: 80 14:21:24 -43.115891 0.002053 BFGS: 81 14:21:25 -43.115892 0.002024 BFGS: 82 14:21:25 -43.115892 0.001149 BFGS: 83 14:21:25 -43.115892 0.000335 BFGS: 84 14:21:25 -43.115892 0.000105 BFGS: 85 14:21:26 -43.115892 0.000099 BFGS: 86 14:21:26 -43.115892 0.000097 BFGS: 87 14:21:26 -43.115892 0.000094 BFGS: 88 14:21:27 -43.115892 0.000187 BFGS: 89 14:21:27 -43.115892 0.000384 BFGS: 90 14:21:27 -43.115892 0.000676 BFGS: 91 14:21:27 -43.115892 0.001050 BFGS: 92 14:21:28 -43.115892 0.001308 BFGS: 93 14:21:28 -43.115892 0.001043 BFGS: 94 14:21:28 -43.115893 0.000365 BFGS: 95 14:21:28 -43.115893 0.000039 BFGS: 96 14:21:29 -43.115893 0.000005 BFGS: 97 14:21:29 -43.115893 0.000002 BFGS: 98 14:21:30 -43.115893 0.000000 BFGS: 99 14:21:30 -43.115893 0.000000 BFGS: 100 14:21:30 -43.115893 0.000000 Minimization converged after 100 steps. Maximum force component: 3.298019660911262e-09 eV/Angstrom Maximum stress component: 1.3043191178302515e-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([[6.952817603018842, -1.2475573777845216e-19, 0.12911418932669458], [-1.0609312849381825e-19, 5.070823657102932, 1.0727751078479843e-18], [-9.686672499319092, 1.3934843579707786e-18, 5.467175019534597]]) forces = [[-1.06240872e-10 1.63845749e-10 6.31941367e-10] [ 1.06240872e-10 1.63845749e-10 -6.31941367e-10] [ 1.06240872e-10 -1.63845749e-10 -6.31941367e-10] [-1.06240872e-10 -1.63845749e-10 6.31941367e-10] [-2.21730255e-09 2.70232824e-09 -1.43808116e-10] [ 2.21730255e-09 2.70232824e-09 1.43808116e-10] [ 2.21730255e-09 -2.70232824e-09 1.43808116e-10] [-2.21730255e-09 -2.70232824e-09 -1.43808116e-10] [ 1.07654330e-09 -3.29801966e-09 2.52094897e-09] [-1.07654330e-09 -3.29801966e-09 -2.52094897e-09] [-1.07654330e-09 3.29801966e-09 -2.52094897e-09] [ 1.07654330e-09 3.29801966e-09 2.52094897e-09]] stress = [ 5.79380101e-11 1.30431912e-10 7.65783543e-11 -1.50801672e-30 -1.10539527e-11 4.34729906e-31] energy per atom = -3.500044747764001 =============================================== ==== 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 14:21:34 -37.929981 45.012444 BFGS: 1 14:21:35 -39.446729 3.853926 BFGS: 2 14:21:35 -40.489310 4.293058 BFGS: 3 14:21:35 -41.318437 5.716655 BFGS: 4 14:21:36 -41.777202 7.420876 BFGS: 5 14:21:36 -42.444934 4.192096 BFGS: 6 14:21:36 -42.606811 6.116385 BFGS: 7 14:21:36 -42.806348 2.018904 BFGS: 8 14:21:36 -42.822697 1.901049 BFGS: 9 14:21:37 -42.867515 2.385472 BFGS: 10 14:21:37 -42.901124 2.733912 BFGS: 11 14:21:37 -43.020657 2.522808 BFGS: 12 14:21:37 -43.073869 1.235178 BFGS: 13 14:21:37 -43.087578 0.331840 BFGS: 14 14:21:38 -43.090789 0.076290 BFGS: 15 14:21:38 -43.091303 0.119804 BFGS: 16 14:21:38 -43.091621 0.095584 BFGS: 17 14:21:38 -43.091990 0.042717 BFGS: 18 14:21:38 -43.092380 0.058790 BFGS: 19 14:21:38 -43.093096 0.137303 BFGS: 20 14:21:39 -43.094647 0.234985 BFGS: 21 14:21:39 -43.098243 0.295142 BFGS: 22 14:21:39 -43.103429 0.166315 BFGS: 23 14:21:39 -43.106969 0.298551 BFGS: 24 14:21:39 -43.108800 0.169823 BFGS: 25 14:21:39 -43.109160 0.064584 BFGS: 26 14:21:39 -43.109497 0.072449 BFGS: 27 14:21:39 -43.109949 0.100718 BFGS: 28 14:21:39 -43.110107 0.053215 BFGS: 29 14:21:40 -43.110137 0.016745 BFGS: 30 14:21:40 -43.110153 0.014978 BFGS: 31 14:21:40 -43.110180 0.032960 BFGS: 32 14:21:40 -43.110220 0.044277 BFGS: 33 14:21:40 -43.110259 0.034488 BFGS: 34 14:21:40 -43.110290 0.033247 BFGS: 35 14:21:40 -43.110329 0.045947 BFGS: 36 14:21:40 -43.110420 0.072846 BFGS: 37 14:21:40 -43.110636 0.102535 BFGS: 38 14:21:41 -43.111149 0.172753 BFGS: 39 14:21:41 -43.111822 0.210907 BFGS: 40 14:21:41 -43.112509 0.213261 BFGS: 41 14:21:41 -43.113091 0.179050 BFGS: 42 14:21:41 -43.113474 0.099181 BFGS: 43 14:21:41 -43.113569 0.028470 BFGS: 44 14:21:41 -43.113592 0.012043 BFGS: 45 14:21:41 -43.113601 0.009481 BFGS: 46 14:21:41 -43.113605 0.006705 BFGS: 47 14:21:41 -43.113611 0.009472 BFGS: 48 14:21:41 -43.113630 0.030199 BFGS: 49 14:21:41 -43.113660 0.049251 BFGS: 50 14:21:41 -43.113759 0.088387 BFGS: 51 14:21:41 -43.113979 0.138988 BFGS: 52 14:21:41 -43.114368 0.173676 BFGS: 53 14:21:41 -43.114754 0.168856 BFGS: 54 14:21:41 -43.115118 0.138544 BFGS: 55 14:21:42 -43.115406 0.089900 BFGS: 56 14:21:42 -43.115553 0.020714 BFGS: 57 14:21:42 -43.115564 0.008837 BFGS: 58 14:21:42 -43.115569 0.003643 BFGS: 59 14:21:43 -43.115570 0.004414 BFGS: 60 14:21:43 -43.115578 0.009322 BFGS: 61 14:21:43 -43.115589 0.014258 BFGS: 62 14:21:44 -43.115620 0.021471 BFGS: 63 14:21:44 -43.115677 0.029564 BFGS: 64 14:21:44 -43.115768 0.022889 BFGS: 65 14:21:44 -43.115835 0.008871 BFGS: 66 14:21:44 -43.115855 0.004820 BFGS: 67 14:21:44 -43.115857 0.000717 BFGS: 68 14:21:44 -43.115857 0.000754 BFGS: 69 14:21:44 -43.115857 0.000807 BFGS: 70 14:21:44 -43.115857 0.001135 BFGS: 71 14:21:45 -43.115858 0.002141 BFGS: 72 14:21:45 -43.115858 0.004145 BFGS: 73 14:21:45 -43.115860 0.006892 BFGS: 74 14:21:45 -43.115864 0.010737 BFGS: 75 14:21:45 -43.115871 0.013837 BFGS: 76 14:21:45 -43.115879 0.011653 BFGS: 77 14:21:45 -43.115884 0.003557 BFGS: 78 14:21:45 -43.115884 0.000445 BFGS: 79 14:21:45 -43.115884 0.000321 BFGS: 80 14:21:45 -43.115884 0.000309 BFGS: 81 14:21:45 -43.115884 0.000276 BFGS: 82 14:21:45 -43.115885 0.000560 BFGS: 83 14:21:45 -43.115885 0.001196 BFGS: 84 14:21:45 -43.115885 0.002191 BFGS: 85 14:21:45 -43.115885 0.003650 BFGS: 86 14:21:45 -43.115887 0.005389 BFGS: 87 14:21:45 -43.115889 0.006359 BFGS: 88 14:21:45 -43.115891 0.004756 BFGS: 89 14:21:45 -43.115893 0.001531 BFGS: 90 14:21:45 -43.115893 0.000203 BFGS: 91 14:21:45 -43.115893 0.000100 BFGS: 92 14:21:45 -43.115893 0.000085 BFGS: 93 14:21:45 -43.115893 0.000083 BFGS: 94 14:21:45 -43.115893 0.000107 BFGS: 95 14:21:45 -43.115893 0.000203 BFGS: 96 14:21:45 -43.115893 0.000395 BFGS: 97 14:21:45 -43.115893 0.000653 BFGS: 98 14:21:45 -43.115893 0.000901 BFGS: 99 14:21:46 -43.115893 0.000886 BFGS: 100 14:21:46 -43.115893 0.000484 BFGS: 101 14:21:46 -43.115893 0.000111 BFGS: 102 14:21:46 -43.115893 0.000005 BFGS: 103 14:21:47 -43.115893 0.000001 BFGS: 104 14:21:47 -43.115893 0.000000 BFGS: 105 14:21:47 -43.115893 0.000000 BFGS: 106 14:21:47 -43.115893 0.000000 BFGS: 107 14:21:47 -43.115893 0.000000 Minimization converged after 107 steps. Maximum force component: 7.948145221098879e-09 eV/Angstrom Maximum stress component: 1.6227731011616226e-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, -5.809190221196685e-18, 0.21650966013509715], [-4.830960673185363e-18, 5.070823652451993, -2.986760842033061e-18], [3.0713934858399146, -6.425742565350851e-18, 6.414548504748354]]) forces = [[-7.94814522e-09 -2.57106718e-09 -1.67239210e-09] [ 7.94814522e-09 -2.57106718e-09 1.67239210e-09] [ 7.94814522e-09 2.57106718e-09 1.67239210e-09] [-7.94814522e-09 2.57106718e-09 -1.67239210e-09] [ 4.13428048e-10 7.39989344e-10 6.25808320e-10] [-4.13428048e-10 7.39989344e-10 -6.25808320e-10] [-4.13428048e-10 -7.39989344e-10 -6.25808320e-10] [ 4.13428048e-10 -7.39989344e-10 6.25808320e-10] [-2.02044030e-09 2.28689723e-09 1.61225784e-09] [ 2.02044030e-09 2.28689723e-09 -1.61225784e-09] [ 2.02044030e-09 -2.28689723e-09 -1.61225784e-09] [-2.02044030e-09 -2.28689723e-09 1.61225784e-09]] stress = [-1.62277310e-10 -2.92854187e-11 -1.59662260e-11 3.98231640e-27 3.73582121e-11 -9.38247801e-27] energy per atom = -3.5000447477641288 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0