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 15:45:37 -242.269463 13.6627 BFGS: 1 15:45:38 -244.347036 13.6391 BFGS: 2 15:45:39 -246.440214 13.7597 BFGS: 3 15:45:39 -248.880198 15.4139 BFGS: 4 15:45:39 -250.863832 15.5046 BFGS: 5 15:45:40 -252.808568 14.5355 BFGS: 6 15:45:41 -254.641843 9.7596 BFGS: 7 15:45:42 -255.962579 5.3650 BFGS: 8 15:45:42 -255.102388 10.4438 BFGS: 9 15:45:43 -256.295058 1.6465 BFGS: 10 15:45:44 -256.294452 2.6580 BFGS: 11 15:45:44 -256.464899 3.6083 BFGS: 12 15:45:45 -256.562952 2.7827 BFGS: 13 15:45:45 -256.623153 2.9384 BFGS: 14 15:45:46 -256.715392 2.4425 BFGS: 15 15:45:46 -256.745625 1.6858 BFGS: 16 15:45:47 -256.758703 1.3392 BFGS: 17 15:45:47 -256.765826 1.0848 BFGS: 18 15:45:48 -256.772691 0.8243 BFGS: 19 15:45:48 -256.777471 0.6987 BFGS: 20 15:45:49 -256.782325 0.6416 BFGS: 21 15:45:50 -256.785614 0.6565 BFGS: 22 15:45:50 -256.787025 0.6871 BFGS: 23 15:45:50 -256.787526 0.6892 BFGS: 24 15:45:51 -256.787803 0.6916 BFGS: 25 15:45:51 -256.787833 0.6985 BFGS: 26 15:45:52 -256.787934 0.7151 BFGS: 27 15:45:52 -256.788011 0.7211 BFGS: 28 15:45:52 -256.788359 0.7346 BFGS: 29 15:45:53 -256.789100 0.7394 BFGS: 30 15:45:53 -256.790999 0.7115 BFGS: 31 15:45:54 -256.794751 0.5911 BFGS: 32 15:45:54 -256.799896 0.3319 BFGS: 33 15:45:55 -256.803435 0.2242 BFGS: 34 15:45:55 -256.804583 0.0674 BFGS: 35 15:45:56 -256.804695 0.0067 BFGS: 36 15:45:56 -256.804697 0.0034 BFGS: 37 15:45:56 -256.804697 0.0033 BFGS: 38 15:45:56 -256.804697 0.0034 BFGS: 39 15:45:57 -256.804697 0.0035 BFGS: 40 15:45:57 -256.804697 0.0036 BFGS: 41 15:45:57 -256.804697 0.0037 BFGS: 42 15:45:57 -256.804697 0.0038 BFGS: 43 15:45:58 -256.804697 0.0040 BFGS: 44 15:45:58 -256.804697 0.0043 BFGS: 45 15:45:58 -256.804697 0.0047 BFGS: 46 15:45:58 -256.804698 0.0053 BFGS: 47 15:45:59 -256.804698 0.0058 BFGS: 48 15:45:59 -256.804698 0.0060 BFGS: 49 15:45:59 -256.804699 0.0054 BFGS: 50 15:45:59 -256.804700 0.0027 BFGS: 51 15:46:00 -256.804700 0.0005 BFGS: 52 15:46:00 -256.804700 0.0000 BFGS: 53 15:46:00 -256.804700 0.0000 BFGS: 54 15:46:00 -256.804700 0.0000 BFGS: 55 15:46:01 -256.804700 0.0000 Minimization converged after 55 steps. Maximum force component: 5.845029386230384e-09 eV/Angstrom Maximum stress component: 4.763421687459267e-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([[2.5599282266055554, -1.647597475223108e-18, -2.5890972435990708e-17], [-1.2799641133027773, 2.2169628761052564, 2.6031463915646876e-17], [-5.480922994495078e-16, 1.8823969783137208e-16, 31.419199186075446]]) forces = [[ 5.15713829e-26 -1.77117121e-26 -2.95633719e-09] [-5.15711585e-26 1.77117121e-26 2.95633719e-09] [ 5.15705414e-26 -1.77113234e-26 -2.95633719e-09] [-5.15711585e-26 1.77117121e-26 2.95633719e-09] [ 5.15704853e-26 -1.77113234e-26 -2.95633719e-09] [-5.15710463e-26 1.77119064e-26 2.95633719e-09] [-1.50237556e-27 5.15276886e-28 8.62646413e-11] [ 1.50181461e-27 -5.15082566e-28 -8.62646413e-11] [-1.50083295e-27 5.15082566e-28 8.62646413e-11] [ 1.50170242e-27 -5.15276886e-28 -8.62646413e-11] [-1.50080490e-27 5.15276886e-28 8.62646413e-11] [ 1.50237556e-27 -5.15082566e-28 -8.62646413e-11] [-3.05168729e-26 1.04814212e-26 1.74933047e-09] [ 3.05161998e-26 -1.04806439e-26 -1.74933047e-09] [-3.05166485e-26 1.04814212e-26 1.74933047e-09] [ 3.05164242e-26 -1.04806439e-26 -1.74933047e-09] [-3.05168729e-26 1.04814212e-26 1.74933047e-09] [ 3.05161998e-26 -1.04806439e-26 -1.74933047e-09] [ 1.01963181e-25 -3.50191189e-26 -5.84502939e-09] [-1.01963854e-25 3.50185359e-26 5.84502939e-09] [ 1.01962957e-25 -3.50185359e-26 -5.84502939e-09] [-1.01964079e-25 3.50191189e-26 5.84502939e-09] [ 1.01963742e-25 -3.50183416e-26 -5.84502939e-09] [-1.01963405e-25 3.50193132e-26 5.84502939e-09] [-3.37633425e-26 1.15954342e-26 1.93543320e-09] [ 3.37622206e-26 -1.15952399e-26 -1.93543320e-09] [-3.37631182e-26 1.15956285e-26 1.93543320e-09] [ 3.37633425e-26 -1.15954342e-26 -1.93543320e-09] [-3.37631182e-26 1.15960171e-26 1.93543320e-09] [ 3.37635669e-26 -1.15956285e-26 -1.93543320e-09]] stress = [ 4.76342169e-10 4.76342169e-10 2.45852412e-10 2.45631061e-25 -4.22105973e-25 -4.74852927e-26] energy per atom = -8.451920618803362 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0