element(s): ['C', 'N'] AFLOW prototype label: A3B4_hP28_159_2c_ab2c Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5108', '0.72852798', '0.9933131', '0.12877653', '0.08114101', '0.56397297', '0.2041949', '0.25486349', '0.089090371', '0.99287853', '0.95023163', '0.60346895', '0.97317864', '0.31961226', '0.0048696598', '0.24525051'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.08114101 0.56397297 0.2041949 ] [0.25486349 0.08909037 0.99287853] [0. 0. 0.9933131 ] [0.33333333 0.66666667 0.12877653] [0.95023163 0.60346895 0.97317864] [0.31961226 0.00486966 0.24525051]] spacegroup = 159 cell = [[6.5108, 0, 0], [-3.2554, 5.6385181989597, 0], [0, 0, 4.7433]] ========================================= Step Time Energy fmax BFGS: 0 16:06:17 -146.811198 10.4022 BFGS: 1 16:06:17 -150.021956 10.1697 BFGS: 2 16:06:18 -152.532598 10.2790 BFGS: 3 16:06:18 -155.463261 12.2266 BFGS: 4 16:06:18 -157.716711 11.5519 BFGS: 5 16:06:18 -160.085855 10.3492 BFGS: 6 16:06:19 -162.187860 6.8477 BFGS: 7 16:06:20 -163.041143 4.6919 BFGS: 8 16:06:21 -163.536008 3.9609 BFGS: 9 16:06:23 -163.826737 3.7144 BFGS: 10 16:06:23 -164.052339 3.9422 BFGS: 11 16:06:25 -164.319529 3.1646 BFGS: 12 16:06:27 -164.434140 2.5420 BFGS: 13 16:06:28 -164.476101 2.4998 BFGS: 14 16:06:30 -164.524438 2.0553 BFGS: 15 16:06:32 -164.604795 2.0672 BFGS: 16 16:06:33 -164.656218 1.5381 BFGS: 17 16:06:36 -164.687119 1.0286 BFGS: 18 16:06:37 -164.709862 0.8111 BFGS: 19 16:06:38 -164.743238 0.4682 BFGS: 20 16:06:41 -164.762464 0.3082 BFGS: 21 16:06:43 -164.772038 0.1891 BFGS: 22 16:06:45 -164.774984 0.1345 BFGS: 23 16:06:48 -164.775739 0.1194 BFGS: 24 16:06:51 -164.776151 0.1112 BFGS: 25 16:06:52 -164.776536 0.1030 BFGS: 26 16:06:56 -164.776876 0.1036 BFGS: 27 16:06:58 -164.777161 0.0798 BFGS: 28 16:07:00 -164.777352 0.0499 BFGS: 29 16:07:02 -164.777460 0.0323 BFGS: 30 16:07:03 -164.777534 0.0517 BFGS: 31 16:07:04 -164.777602 0.0697 BFGS: 32 16:07:07 -164.777655 0.0772 BFGS: 33 16:07:11 -164.777679 0.0793 BFGS: 34 16:07:12 -164.777686 0.0845 BFGS: 35 16:07:14 -164.777687 0.0945 BFGS: 36 16:07:16 -164.777686 0.1045 BFGS: 37 16:07:17 -164.777684 0.1162 BFGS: 38 16:07:18 -164.777684 0.1224 BFGS: 39 16:07:19 -164.777682 0.1340 BFGS: 40 16:07:21 -164.777682 0.1360 BFGS: 41 16:07:22 -164.777681 0.1388 BFGS: 42 16:07:23 -164.777681 0.1383 BFGS: 43 16:07:25 -164.777681 0.1359 BFGS: 44 16:07:26 -164.777682 0.1316 BFGS: 45 16:07:28 -164.777686 0.1227 BFGS: 46 16:07:29 -164.777701 0.1061 BFGS: 47 16:07:30 -164.777741 0.0757 BFGS: 48 16:07:31 -164.777822 0.0390 BFGS: 49 16:07:33 -164.777930 0.0279 BFGS: 50 16:07:35 -164.778003 0.0265 BFGS: 51 16:07:36 -164.778023 0.0078 BFGS: 52 16:07:37 -164.778026 0.0007 BFGS: 53 16:07:38 -164.778026 0.0000 BFGS: 54 16:07:38 -164.778026 0.0000 BFGS: 55 16:07:39 -164.778026 0.0000 BFGS: 56 16:07:40 -164.778026 0.0000 BFGS: 57 16:07:41 -164.778026 0.0000 BFGS: 58 16:07:42 -164.778026 0.0000 BFGS: 59 16:07:43 -164.778026 0.0000 BFGS: 60 16:07:43 -164.778026 0.0000 BFGS: 61 16:07:44 -164.778026 0.0000 BFGS: 62 16:07:45 -164.778026 0.0000 BFGS: 63 16:07:45 -164.778026 0.0000 BFGS: 64 16:07:46 -164.778026 0.0000 BFGS: 65 16:07:47 -164.778026 0.0000 BFGS: 66 16:07:47 -164.778026 0.0000 BFGS: 67 16:07:48 -164.778026 0.0000 BFGS: 68 16:07:49 -164.778026 0.0000 BFGS: 69 16:07:49 -164.778026 0.0000 BFGS: 70 16:07:50 -164.778026 0.0000 BFGS: 71 16:07:50 -164.778026 0.0000 BFGS: 72 16:07:51 -164.778026 0.0000 BFGS: 73 16:07:52 -164.778026 0.0000 BFGS: 74 16:07:52 -164.778026 0.0000 BFGS: 75 16:07:52 -164.778026 0.0000 BFGS: 76 16:07:52 -164.778026 0.0000 BFGS: 77 16:07:54 -164.778026 0.0000 BFGS: 78 16:07:55 -164.778026 0.0000 BFGS: 79 16:07:56 -164.778026 0.0000 BFGS: 80 16:07:56 -164.778026 0.0000 BFGS: 81 16:07:57 -164.778026 0.0000 BFGS: 82 16:07:58 -164.778026 0.0000 BFGS: 83 16:07:59 -164.778026 0.0000 BFGS: 84 16:08:00 -164.778026 0.0000 BFGS: 85 16:08:01 -164.778026 0.0000 BFGS: 86 16:08:02 -164.778026 0.0000 BFGS: 87 16:08:02 -164.778026 0.0000 BFGS: 88 16:08:03 -164.778026 0.0000 BFGS: 89 16:08:04 -164.778026 0.0000 Minimization converged after 89 steps. Maximum force component: 6.10431164703164e-09 eV/Angstrom Maximum stress component: 1.4827516489109996e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[7.86195965e-02 5.64238926e-01 2.01763639e-01] [4.35761074e-01 5.14380670e-01 2.01763639e-01] [4.85619330e-01 9.21380403e-01 2.01763639e-01] [5.64238926e-01 7.86195965e-02 7.01763639e-01] [5.14380670e-01 4.35761074e-01 7.01763639e-01] [9.21380403e-01 4.85619330e-01 7.01763639e-01] [2.53624404e-01 8.73194307e-02 9.91280492e-01] [9.12680569e-01 1.66304973e-01 9.91280492e-01] [8.33695027e-01 7.46375596e-01 9.91280492e-01] [8.73194307e-02 2.53624404e-01 4.91280492e-01] [1.66304973e-01 9.12680569e-01 4.91280492e-01] [7.46375596e-01 8.33695027e-01 4.91280492e-01] [3.93799571e-17 7.87599143e-17 3.37585947e-04] [3.93799571e-17 7.87599143e-17 5.00337586e-01] [3.33333333e-01 6.66666667e-01 1.44389602e-01] [6.66666667e-01 3.33333333e-01 6.44389602e-01] [9.56014416e-01 6.10376336e-01 9.68765061e-01] [3.89623664e-01 3.45638081e-01 9.68765061e-01] [6.54361919e-01 4.39855836e-02 9.68765061e-01] [6.10376336e-01 9.56014416e-01 4.68765061e-01] [3.45638081e-01 3.89623664e-01 4.68765061e-01] [4.39855836e-02 6.54361919e-01 4.68765061e-01] [3.25966925e-01 1.38362897e-02 2.46147536e-01] [9.86163710e-01 3.12130635e-01 2.46147536e-01] [6.87869365e-01 6.74033075e-01 2.46147536e-01] [1.38362897e-02 3.25966925e-01 7.46147536e-01] [3.12130635e-01 9.86163710e-01 7.46147536e-01] [6.74033075e-01 6.87869365e-01 7.46147536e-01]] cellpar = Cell([[6.656091156384579, -2.9084311528498617e-18, -8.152231789300708e-39], [-3.3280455781922895, 5.764344031333987, -3.1166638576447627e-35], [-6.069035254389533e-39, 1.6129682082128673e-36, 4.813672922230029]]) forces = [[ 4.05618439e-09 4.70681280e-09 -9.44157276e-10] [-6.10431165e-09 1.15935232e-09 -9.44157276e-10] [ 2.04812726e-09 -5.86616512e-09 -9.44157276e-10] [ 2.04812726e-09 5.86616512e-09 -9.44157276e-10] [ 4.05618439e-09 -4.70681280e-09 -9.44157276e-10] [-6.10431165e-09 -1.15935232e-09 -9.44157276e-10] [-4.89340420e-09 7.55648241e-10 4.48830702e-09] [ 1.79229153e-09 -4.61563647e-09 4.48830702e-09] [ 3.10111267e-09 3.85998823e-09 4.48830702e-09] [ 3.10111267e-09 -3.85998823e-09 4.48830702e-09] [-4.89340420e-09 -7.55648241e-10 4.48830702e-09] [ 1.79229153e-09 4.61563647e-09 4.48830702e-09] [ 1.23501556e-48 -3.28230230e-46 -9.79556177e-10] [ 1.23501556e-48 -3.28230230e-46 -9.79556177e-10] [-2.55757068e-48 6.79725858e-46 2.02854461e-09] [-2.55757068e-48 6.79725858e-46 2.02854461e-09] [-8.56763471e-10 -3.27655721e-10 1.50579809e-10] [ 7.12139914e-10 -5.78151070e-10 1.50579809e-10] [ 1.44623557e-10 9.05806792e-10 1.50579809e-10] [ 1.44623557e-10 -9.05806792e-10 1.50579809e-10] [-8.56763471e-10 3.27655721e-10 1.50579809e-10] [ 7.12139914e-10 5.78151070e-10 1.50579809e-10] [-4.83153952e-10 3.67656531e-09 -4.04439092e-09] [-2.94242198e-09 -2.25670625e-09 -4.04439092e-09] [ 3.42557593e-09 -1.41985906e-09 -4.04439092e-09] [ 3.42557593e-09 1.41985906e-09 -4.04439092e-09] [-4.83153952e-10 -3.67656531e-09 -4.04439092e-09] [-2.94242198e-09 2.25670625e-09 -4.04439092e-09]] stress = [ 1.11326295e-12 1.11326295e-12 -1.48275165e-10 -1.30303298e-32 2.26983572e-46 -3.34882238e-29] energy per atom = -5.781077243292804 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0