element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 14:53:43 -242.269463 13.662677 BFGS: 1 14:53:43 -244.347036 13.639082 BFGS: 2 14:53:43 -246.440214 13.759682 BFGS: 3 14:53:44 -248.880198 15.413893 BFGS: 4 14:53:44 -250.863832 15.504628 BFGS: 5 14:53:45 -252.808568 14.535476 BFGS: 6 14:53:45 -254.641843 9.759615 BFGS: 7 14:53:46 -255.962579 5.365017 BFGS: 8 14:53:47 -255.102388 10.443823 BFGS: 9 14:53:47 -256.295058 1.646507 BFGS: 10 14:53:48 -256.294452 2.657992 BFGS: 11 14:53:48 -256.464899 3.608257 BFGS: 12 14:53:49 -256.562952 2.782662 BFGS: 13 14:53:50 -256.623153 2.938364 BFGS: 14 14:53:50 -256.715392 2.442454 BFGS: 15 14:53:51 -256.745625 1.685757 BFGS: 16 14:53:51 -256.758703 1.339168 BFGS: 17 14:53:52 -256.765826 1.084817 BFGS: 18 14:53:52 -256.772691 0.824312 BFGS: 19 14:53:53 -256.777471 0.698671 BFGS: 20 14:53:53 -256.782325 0.641608 BFGS: 21 14:53:54 -256.785614 0.656524 BFGS: 22 14:53:54 -256.787025 0.687090 BFGS: 23 14:53:54 -256.787526 0.689163 BFGS: 24 14:53:55 -256.787803 0.691564 BFGS: 25 14:53:55 -256.787833 0.698512 BFGS: 26 14:53:55 -256.787934 0.715096 BFGS: 27 14:53:56 -256.788011 0.721103 BFGS: 28 14:53:56 -256.788359 0.734554 BFGS: 29 14:53:57 -256.789100 0.739367 BFGS: 30 14:53:57 -256.790999 0.711501 BFGS: 31 14:53:58 -256.794751 0.591076 BFGS: 32 14:53:58 -256.799896 0.331876 BFGS: 33 14:53:58 -256.803435 0.224175 BFGS: 34 14:53:59 -256.804583 0.067384 BFGS: 35 14:53:59 -256.804695 0.006731 BFGS: 36 14:54:00 -256.804697 0.003398 BFGS: 37 14:54:00 -256.804697 0.003303 BFGS: 38 14:54:00 -256.804697 0.003363 BFGS: 39 14:54:01 -256.804697 0.003501 BFGS: 40 14:54:01 -256.804697 0.003553 BFGS: 41 14:54:01 -256.804697 0.003700 BFGS: 42 14:54:02 -256.804697 0.003775 BFGS: 43 14:54:02 -256.804697 0.003991 BFGS: 44 14:54:02 -256.804697 0.004267 BFGS: 45 14:54:03 -256.804697 0.004708 BFGS: 46 14:54:03 -256.804698 0.005278 BFGS: 47 14:54:03 -256.804698 0.005847 BFGS: 48 14:54:04 -256.804698 0.006011 BFGS: 49 14:54:04 -256.804699 0.005373 BFGS: 50 14:54:04 -256.804700 0.002679 BFGS: 51 14:54:05 -256.804700 0.000522 BFGS: 52 14:54:05 -256.804700 0.000028 BFGS: 53 14:54:06 -256.804700 0.000006 BFGS: 54 14:54:06 -256.804700 0.000000 BFGS: 55 14:54:06 -256.804700 0.000000 Minimization converged after 55 steps. Maximum force component: 5.8470361846117756e-09 eV/Angstrom Maximum stress component: 4.7640431515553e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 5.24971786e-01] [0.00000000e+00 1.01731947e-16 4.75028214e-01] [6.66666667e-01 3.33333333e-01 8.58305119e-01] [6.66666667e-01 3.33333333e-01 8.08361548e-01] [3.33333333e-01 6.66666667e-01 1.91638452e-01] [3.33333333e-01 6.66666667e-01 1.41694881e-01] [7.38768470e-18 0.00000000e+00 6.08368772e-01] [0.00000000e+00 1.01731947e-16 3.91631228e-01] [6.66666667e-01 3.33333333e-01 9.41702106e-01] [6.66666667e-01 3.33333333e-01 7.24964561e-01] [3.33333333e-01 6.66666667e-01 2.75035439e-01] [3.33333333e-01 6.66666667e-01 5.82978942e-02] [1.17652012e-17 0.00000000e+00 6.58314964e-01] [0.00000000e+00 1.01731947e-16 3.41685036e-01] [6.66666667e-01 3.33333333e-01 9.91648297e-01] [6.66666667e-01 3.33333333e-01 6.75018369e-01] [3.33333333e-01 6.66666667e-01 3.24981631e-01] [3.33333333e-01 6.66666667e-01 8.35170259e-03] [0.00000000e+00 0.00000000e+00 8.75039221e-01] [0.00000000e+00 0.00000000e+00 1.24960779e-01] [6.66666667e-01 3.33333333e-01 2.08372554e-01] [6.66666667e-01 3.33333333e-01 4.58294113e-01] [3.33333333e-01 6.66666667e-01 5.41705887e-01] [3.33333333e-01 6.66666667e-01 7.91627446e-01] [0.00000000e+00 0.00000000e+00 9.24969382e-01] [0.00000000e+00 0.00000000e+00 7.50306178e-02] [6.66666667e-01 3.33333333e-01 2.58302715e-01] [6.66666667e-01 3.33333333e-01 4.08363951e-01] [3.33333333e-01 6.66666667e-01 5.91636049e-01] [3.33333333e-01 6.66666667e-01 7.41697285e-01]] cellpar = Cell([[2.559928226605557, -2.5218693021509504e-18, -2.5890972436006603e-17], [-1.2799641133027782, 2.216962876105257, 2.603146391566316e-17], [-5.480922994496973e-16, 1.8823969783148005e-16, 31.419199186075456]]) forces = [[ 5.16068760e-26 -1.77246056e-26 -2.95829465e-09] [-5.16059785e-26 1.77238283e-26 2.95829465e-09] [ 5.16063151e-26 -1.77242169e-26 -2.95829465e-09] [-5.16059785e-26 1.77238283e-26 2.95829465e-09] [ 5.16062029e-26 -1.77242169e-26 -2.95829465e-09] [-5.16065395e-26 1.77245084e-26 2.95829465e-09] [-1.52582690e-27 5.23959279e-28 8.74867868e-11] [ 1.52571471e-27 -5.24153598e-28 -8.74867868e-11] [-1.52593909e-27 5.24542237e-28 8.74867868e-11] [ 1.52571471e-27 -5.24153598e-28 -8.74867868e-11] [-1.52593909e-27 5.24542237e-28 8.74867868e-11] [ 1.52577081e-27 -5.24250758e-28 -8.74867868e-11] [-3.05175920e-26 1.04830686e-26 1.74934597e-09] [ 3.05182091e-26 -1.04811254e-26 -1.74934597e-09] [-3.05187139e-26 1.04822913e-26 1.74934597e-09] [ 3.05184896e-26 -1.04815140e-26 -1.74934597e-09] [-3.05170872e-26 1.04817084e-26 1.74934597e-09] [ 3.05187139e-26 -1.04815140e-26 -1.74934597e-09] [ 1.01998189e-25 -3.50305591e-26 -5.84703618e-09] [-1.01998077e-25 3.50301705e-26 5.84703618e-09] [ 1.01998189e-25 -3.50301705e-26 -5.84703618e-09] [-1.01997964e-25 3.50301705e-26 5.84703618e-09] [ 1.01998077e-25 -3.50303648e-26 -5.84703618e-09] [-1.01998413e-25 3.50305591e-26 5.84703618e-09] [-3.37943042e-26 1.16063810e-26 1.93716305e-09] [ 3.37952578e-26 -1.16081299e-26 -1.93716305e-09] [-3.37947529e-26 1.16061867e-26 1.93716305e-09] [ 3.37953139e-26 -1.16083242e-26 -1.93716305e-09] [-3.37953139e-26 1.16063810e-26 1.93716305e-09] [ 3.37946408e-26 -1.16083242e-26 -1.93716305e-09]] stress = [ 4.76404315e-10 4.76404315e-10 2.45909504e-10 2.45688393e-25 -4.22204838e-25 -1.93809604e-25] energy per atom = -8.451920618803378 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0