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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 10:33:34 -146.811198 10.402235 BFGS: 1 10:33:35 -150.021956 10.169740 BFGS: 2 10:33:36 -152.532598 10.279032 BFGS: 3 10:33:36 -155.463261 12.226583 BFGS: 4 10:33:37 -157.716711 11.551866 BFGS: 5 10:33:37 -160.085855 10.349165 BFGS: 6 10:33:37 -162.187860 6.847742 BFGS: 7 10:33:38 -163.041143 4.691864 BFGS: 8 10:33:38 -163.536008 3.960936 BFGS: 9 10:33:39 -163.826737 3.714405 BFGS: 10 10:33:39 -164.052339 3.942207 BFGS: 11 10:33:40 -164.319529 3.164574 BFGS: 12 10:33:40 -164.434140 2.541975 BFGS: 13 10:33:40 -164.476101 2.499757 BFGS: 14 10:33:41 -164.524438 2.055297 BFGS: 15 10:33:41 -164.604795 2.067192 BFGS: 16 10:33:42 -164.656218 1.538062 BFGS: 17 10:33:42 -164.687119 1.028572 BFGS: 18 10:33:43 -164.709862 0.811147 BFGS: 19 10:33:44 -164.743238 0.468208 BFGS: 20 10:33:45 -164.762464 0.308249 BFGS: 21 10:33:46 -164.772038 0.189119 BFGS: 22 10:33:46 -164.774984 0.134481 BFGS: 23 10:33:47 -164.775739 0.119438 BFGS: 24 10:33:48 -164.776151 0.111164 BFGS: 25 10:33:48 -164.776536 0.103028 BFGS: 26 10:33:49 -164.776876 0.103615 BFGS: 27 10:33:50 -164.777161 0.079769 BFGS: 28 10:33:51 -164.777352 0.049862 BFGS: 29 10:33:52 -164.777460 0.032300 BFGS: 30 10:33:54 -164.777534 0.051707 BFGS: 31 10:33:54 -164.777602 0.069733 BFGS: 32 10:33:55 -164.777655 0.077161 BFGS: 33 10:33:56 -164.777679 0.079313 BFGS: 34 10:33:57 -164.777686 0.084537 BFGS: 35 10:33:58 -164.777687 0.094539 BFGS: 36 10:33:59 -164.777686 0.104534 BFGS: 37 10:33:59 -164.777684 0.116218 BFGS: 38 10:34:00 -164.777684 0.122405 BFGS: 39 10:34:01 -164.777682 0.133951 BFGS: 40 10:34:02 -164.777682 0.136028 BFGS: 41 10:34:02 -164.777681 0.138806 BFGS: 42 10:34:04 -164.777681 0.138324 BFGS: 43 10:34:05 -164.777681 0.135935 BFGS: 44 10:34:06 -164.777682 0.131630 BFGS: 45 10:34:06 -164.777686 0.122713 BFGS: 46 10:34:07 -164.777701 0.106107 BFGS: 47 10:34:08 -164.777741 0.075748 BFGS: 48 10:34:08 -164.777822 0.038992 BFGS: 49 10:34:09 -164.777930 0.027911 BFGS: 50 10:34:10 -164.778003 0.026481 BFGS: 51 10:34:11 -164.778023 0.007810 BFGS: 52 10:34:11 -164.778026 0.000732 BFGS: 53 10:34:12 -164.778026 0.000011 BFGS: 54 10:34:13 -164.778026 0.000005 BFGS: 55 10:34:14 -164.778026 0.000001 BFGS: 56 10:34:14 -164.778026 0.000000 BFGS: 57 10:34:15 -164.778026 0.000000 BFGS: 58 10:34:16 -164.778026 0.000000 BFGS: 59 10:34:16 -164.778026 0.000000 BFGS: 60 10:34:17 -164.778026 0.000000 BFGS: 61 10:34:18 -164.778026 0.000000 BFGS: 62 10:34:18 -164.778026 0.000000 BFGS: 63 10:34:19 -164.778026 0.000000 BFGS: 64 10:34:19 -164.778026 0.000000 BFGS: 65 10:34:20 -164.778026 0.000000 BFGS: 66 10:34:21 -164.778026 0.000000 BFGS: 67 10:34:21 -164.778026 0.000000 BFGS: 68 10:34:22 -164.778026 0.000000 BFGS: 69 10:34:22 -164.778026 0.000000 BFGS: 70 10:34:23 -164.778026 0.000000 BFGS: 71 10:34:24 -164.778026 0.000000 BFGS: 72 10:34:24 -164.778026 0.000000 BFGS: 73 10:34:25 -164.778026 0.000000 Minimization converged after 73 steps. Maximum force component: 1.968627684084265e-09 eV/Angstrom Maximum stress component: 1.1899620546377019e-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 3.37585935e-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([[6.656091156392944, -1.550582750377155e-17, 7.520090469497429e-39], [-3.328045578196472, 5.764344031341221, -5.2861334915194965e-36], [5.422868749667682e-39, -2.1675553822368322e-35, 4.813672922226113]]) forces = [[-7.71510411e-10 -1.48586704e-09 2.45208224e-11] [ 1.67255381e-09 7.47859044e-11 2.45208224e-11] [-9.01043397e-10 1.41108114e-09 2.45208224e-11] [-9.01043397e-10 -1.41108114e-09 2.45208224e-11] [-7.71510411e-10 1.48586704e-09 2.45208224e-11] [ 1.67255381e-09 -7.47859044e-11 2.45208224e-11] [ 7.66727947e-10 1.94821423e-10 1.96862768e-09] [-5.52084275e-10 5.66595168e-10 1.96862768e-09] [-2.14643672e-10 -7.61416591e-10 1.96862768e-09] [-2.14643672e-10 7.61416591e-10 1.96862768e-09] [ 7.66727947e-10 -1.94821423e-10 1.96862768e-09] [-5.52084275e-10 -5.66595168e-10 1.96862768e-09] [-2.84719568e-49 1.13804236e-45 -2.52734657e-10] [-2.84719568e-49 1.13804236e-45 -2.52734657e-10] [-1.14390008e-48 4.57224189e-45 -1.01539629e-09] [-1.14390008e-48 4.57224189e-45 -1.01539629e-09] [ 5.75986344e-11 9.22242120e-11 7.10702362e-11] [-1.08667828e-10 3.76977460e-12 7.10702362e-11] [ 5.10691932e-11 -9.59939866e-11 7.10702362e-11] [ 5.10691932e-11 9.59939866e-11 7.10702362e-11] [ 5.75986344e-11 -9.22242120e-11 7.10702362e-11] [-1.08667828e-10 -3.76977460e-12 7.10702362e-11] [ 8.59627298e-10 5.91569621e-10 -1.64150271e-09] [-9.42127968e-10 4.48674267e-10 -1.64150271e-09] [ 8.25006708e-11 -1.04024389e-09 -1.64150271e-09] [ 8.25006708e-11 1.04024389e-09 -1.64150271e-09] [ 8.59627298e-10 -5.91569621e-10 -1.64150271e-09] [-9.42127968e-10 -4.48674267e-10 -1.64150271e-09]] stress = [-1.18996205e-10 -1.18996205e-10 -9.53708797e-11 -1.72786633e-46 1.56278697e-46 1.77801957e-26] energy per atom = -5.78107724332026 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0