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 08:59:33 -146.811198 10.402235 BFGS: 1 08:59:33 -150.021956 10.169740 BFGS: 2 08:59:33 -152.532598 10.279032 BFGS: 3 08:59:33 -155.463261 12.226583 BFGS: 4 08:59:33 -157.716711 11.551866 BFGS: 5 08:59:34 -160.085855 10.349165 BFGS: 6 08:59:34 -162.187860 6.847742 BFGS: 7 08:59:35 -163.041143 4.691864 BFGS: 8 08:59:35 -163.536008 3.960936 BFGS: 9 08:59:35 -163.826737 3.714405 BFGS: 10 08:59:36 -164.052339 3.942208 BFGS: 11 08:59:36 -164.319529 3.164574 BFGS: 12 08:59:36 -164.434140 2.541975 BFGS: 13 08:59:36 -164.476101 2.499757 BFGS: 14 08:59:37 -164.524438 2.055297 BFGS: 15 08:59:37 -164.604795 2.067190 BFGS: 16 08:59:37 -164.656218 1.538062 BFGS: 17 08:59:37 -164.687119 1.028572 BFGS: 18 08:59:38 -164.709862 0.811147 BFGS: 19 08:59:38 -164.743238 0.468208 BFGS: 20 08:59:38 -164.762464 0.308249 BFGS: 21 08:59:39 -164.772038 0.189119 BFGS: 22 08:59:39 -164.774984 0.134481 BFGS: 23 08:59:39 -164.775739 0.119437 BFGS: 24 08:59:39 -164.776151 0.111164 BFGS: 25 08:59:39 -164.776536 0.103028 BFGS: 26 08:59:40 -164.776876 0.103614 BFGS: 27 08:59:40 -164.777161 0.079769 BFGS: 28 08:59:40 -164.777352 0.049862 BFGS: 29 08:59:40 -164.777460 0.032300 BFGS: 30 08:59:40 -164.777534 0.051708 BFGS: 31 08:59:40 -164.777602 0.069734 BFGS: 32 08:59:40 -164.777655 0.077161 BFGS: 33 08:59:40 -164.777679 0.079314 BFGS: 34 08:59:41 -164.777686 0.084537 BFGS: 35 08:59:41 -164.777687 0.094539 BFGS: 36 08:59:41 -164.777686 0.104534 BFGS: 37 08:59:41 -164.777684 0.116218 BFGS: 38 08:59:41 -164.777684 0.122405 BFGS: 39 08:59:41 -164.777682 0.133951 BFGS: 40 08:59:41 -164.777682 0.136028 BFGS: 41 08:59:42 -164.777681 0.138803 BFGS: 42 08:59:42 -164.777681 0.138321 BFGS: 43 08:59:42 -164.777681 0.135932 BFGS: 44 08:59:42 -164.777682 0.131630 BFGS: 45 08:59:42 -164.777686 0.122719 BFGS: 46 08:59:42 -164.777701 0.106124 BFGS: 47 08:59:42 -164.777741 0.075784 BFGS: 48 08:59:42 -164.777822 0.039026 BFGS: 49 08:59:42 -164.777930 0.027896 BFGS: 50 08:59:43 -164.778003 0.026506 BFGS: 51 08:59:43 -164.778023 0.007827 BFGS: 52 08:59:43 -164.778026 0.000735 BFGS: 53 08:59:43 -164.778026 0.000011 BFGS: 54 08:59:43 -164.778026 0.000005 BFGS: 55 08:59:43 -164.778026 0.000001 BFGS: 56 08:59:43 -164.778026 0.000000 BFGS: 57 08:59:44 -164.778026 0.000000 BFGS: 58 08:59:44 -164.778026 0.000000 BFGS: 59 08:59:44 -164.778026 0.000000 BFGS: 60 08:59:44 -164.778026 0.000000 BFGS: 61 08:59:44 -164.778026 0.000000 BFGS: 62 08:59:44 -164.778026 0.000000 BFGS: 63 08:59:44 -164.778026 0.000000 BFGS: 64 08:59:44 -164.778026 0.000000 BFGS: 65 08:59:44 -164.778026 0.000000 BFGS: 66 08:59:45 -164.778026 0.000000 BFGS: 67 08:59:45 -164.778026 0.000000 BFGS: 68 08:59:45 -164.778026 0.000000 Minimization converged after 68 steps. Maximum force component: 7.954317043579921e-09 eV/Angstrom Maximum stress component: 1.6028411614966844e-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 3.37585946e-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([[6.656091156375003, -1.0862431835526408e-17, 8.722125018197658e-39], [-3.3280455781875014, 5.764344031325696, -1.8061437366786033e-36], [6.412728596786902e-39, 1.0957287407042962e-35, 4.813672922235665]]) forces = [[ 5.27094047e-09 6.14167528e-09 -1.11288837e-09] [-7.95431704e-09 1.49393071e-09 -1.11288837e-09] [ 2.68337658e-09 -7.63560598e-09 -1.11288837e-09] [ 2.68337658e-09 7.63560598e-09 -1.11288837e-09] [ 5.27094047e-09 -6.14167528e-09 -1.11288837e-09] [-7.95431704e-09 -1.49393071e-09 -1.11288837e-09] [-3.24813899e-09 2.20837803e-09 4.70800180e-09] [-2.88441979e-10 -3.91715990e-09 4.70800180e-09] [ 3.53658097e-09 1.70878187e-09 4.70800180e-09] [ 3.53658097e-09 -1.70878187e-09 4.70800180e-09] [-3.24813899e-09 -2.20837803e-09 4.70800180e-09] [-2.88441979e-10 3.91715990e-09 4.70800180e-09] [-1.70069615e-48 -2.90594187e-45 -1.27661648e-09] [-1.70069615e-48 -2.90594187e-45 -1.27661648e-09] [ 5.15223762e-48 8.80351438e-45 3.86749359e-09] [ 5.15223762e-48 8.80351438e-45 3.86749359e-09] [-1.41120156e-09 -1.38327928e-11 -1.92306750e-10] [ 7.17580328e-10 -1.21522000e-09 -1.92306750e-10] [ 6.93621228e-10 1.22905279e-09 -1.92306750e-10] [ 6.93621228e-10 -1.22905279e-09 -1.92306750e-10] [-1.41120156e-09 1.38327928e-11 -1.92306750e-10] [ 7.17580328e-10 1.21522000e-09 -1.92306750e-10] [-1.82183041e-09 3.11106763e-09 -4.26643344e-09] [-1.78334840e-09 -3.13328523e-09 -4.26643344e-09] [ 3.60517880e-09 2.22175993e-11 -4.26643344e-09] [ 3.60517880e-09 -2.22175993e-11 -4.26643344e-09] [-1.82183041e-09 -3.11106763e-09 -4.26643344e-09] [-1.78334840e-09 3.13328523e-09 -4.26643344e-09]] stress = [ 1.60284116e-10 1.60284116e-10 7.15338211e-12 -1.89532069e-32 4.61933950e-48 2.47449080e-26] energy per atom = -5.781077243294864 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0