element(s): ['C'] AFLOW prototype label: A_hR14_166_7c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.51778493] [0. 0. 0.672604 ] [0. 0. 0.70814845] [0. 0. 0.76813059] [0. 0. 0.80367798] [0. 0. 0.91047725] [0. 0. 0.94657679]] spacegroup = 166 cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]] ========================================= Step Time Energy fmax BFGS: 0 14:55:17 -339.294577 13.592133 BFGS: 1 14:55:18 -341.350202 13.540879 BFGS: 2 14:55:18 -343.413147 13.575587 BFGS: 3 14:55:19 -345.364047 13.539666 BFGS: 4 14:55:20 -347.401033 13.643180 BFGS: 5 14:55:21 -349.538759 13.994823 BFGS: 6 14:55:21 -351.520640 14.049824 BFGS: 7 14:55:22 -353.608374 13.788201 BFGS: 8 14:55:23 -355.623032 12.458833 BFGS: 9 14:55:24 -357.475615 9.890773 BFGS: 10 14:55:24 -359.036958 6.042493 BFGS: 11 14:55:25 -358.894429 5.565426 BFGS: 12 14:55:26 -359.507764 2.525699 BFGS: 13 14:55:27 -359.293371 5.066622 BFGS: 14 14:55:28 -359.688772 1.121835 BFGS: 15 14:55:29 -359.705264 0.896657 BFGS: 16 14:55:29 -359.715869 0.534178 BFGS: 17 14:55:30 -359.721291 0.295400 BFGS: 18 14:55:31 -359.722418 0.277012 BFGS: 19 14:55:31 -359.723470 0.285163 BFGS: 20 14:55:32 -359.723872 0.254809 BFGS: 21 14:55:32 -359.724124 0.217972 BFGS: 22 14:55:32 -359.724433 0.185838 BFGS: 23 14:55:33 -359.724946 0.214562 BFGS: 24 14:55:33 -359.725942 0.225902 BFGS: 25 14:55:34 -359.727568 0.233336 BFGS: 26 14:55:35 -359.729514 0.231862 BFGS: 27 14:55:35 -359.730788 0.133137 BFGS: 28 14:55:35 -359.731140 0.040778 BFGS: 29 14:55:36 -359.731181 0.039320 BFGS: 30 14:55:36 -359.731186 0.038573 BFGS: 31 14:55:36 -359.731189 0.036740 BFGS: 32 14:55:37 -359.731190 0.034725 BFGS: 33 14:55:37 -359.731190 0.034245 BFGS: 34 14:55:37 -359.731191 0.033898 BFGS: 35 14:55:37 -359.731192 0.034402 BFGS: 36 14:55:38 -359.731194 0.035428 BFGS: 37 14:55:38 -359.731199 0.035903 BFGS: 38 14:55:38 -359.731212 0.034653 BFGS: 39 14:55:38 -359.731236 0.039191 BFGS: 40 14:55:39 -359.731269 0.034474 BFGS: 41 14:55:39 -359.731293 0.017697 BFGS: 42 14:55:39 -359.731300 0.003720 BFGS: 43 14:55:39 -359.731300 0.000800 BFGS: 44 14:55:40 -359.731300 0.000382 BFGS: 45 14:55:40 -359.731300 0.000139 BFGS: 46 14:55:40 -359.731300 0.000015 BFGS: 47 14:55:41 -359.731300 0.000002 BFGS: 48 14:55:41 -359.731300 0.000000 BFGS: 49 14:55:41 -359.731300 0.000000 BFGS: 50 14:55:41 -359.731300 0.000000 Minimization converged after 50 steps. Maximum force component: 9.253221599973732e-09 eV/Angstrom Maximum stress component: 1.1219427302564133e-09 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[6.59500384e-31 9.33876563e-31 5.17844059e-01] [0.00000000e+00 1.01663372e-16 4.82155941e-01] [6.66666667e-01 3.33333333e-01 8.51177393e-01] [6.66666667e-01 3.33333333e-01 8.15489274e-01] [3.33333333e-01 6.66666667e-01 1.84510726e-01] [3.33333333e-01 6.66666667e-01 1.48822607e-01] [9.73771518e-31 1.60093125e-30 6.72628733e-01] [0.00000000e+00 5.33643751e-31 3.27371267e-01] [6.66666667e-01 3.33333333e-01 5.96206677e-03] [6.66666667e-01 3.33333333e-01 6.60704600e-01] [3.33333333e-01 6.66666667e-01 3.39295400e-01] [3.33333333e-01 6.66666667e-01 9.94037933e-01] [1.16633362e-30 1.60093125e-30 7.08314828e-01] [0.00000000e+00 4.89173438e-31 2.91685172e-01] [6.66666667e-01 3.33333333e-01 4.16481618e-02] [6.66666667e-01 3.33333333e-01 6.25018505e-01] [3.33333333e-01 6.66666667e-01 3.74981495e-01] [3.33333333e-01 6.66666667e-01 9.58351838e-01] [8.35785221e-31 9.78346876e-31 7.67879835e-01] [0.00000000e+00 2.66821875e-31 2.32120165e-01] [6.66666667e-01 3.33333333e-01 1.01213168e-01] [6.66666667e-01 3.33333333e-01 5.65453499e-01] [3.33333333e-01 6.66666667e-01 4.34546501e-01] [3.33333333e-01 6.66666667e-01 8.98786832e-01] [5.03854290e-31 6.22584376e-31 8.03566491e-01] [0.00000000e+00 3.55762500e-31 1.96433509e-01] [6.66666667e-01 3.33333333e-01 1.36899824e-01] [6.66666667e-01 3.33333333e-01 5.29766843e-01] [3.33333333e-01 6.66666667e-01 4.70233157e-01] [3.33333333e-01 6.66666667e-01 8.63100176e-01] [7.97272801e-31 9.78346876e-31 9.10731824e-01] [0.00000000e+00 1.33410938e-31 8.92681764e-02] [6.66666667e-01 3.33333333e-01 2.44065157e-01] [6.66666667e-01 3.33333333e-01 4.22601510e-01] [3.33333333e-01 6.66666667e-01 5.77398490e-01] [3.33333333e-01 6.66666667e-01 7.55934843e-01] [4.53426085e-31 4.44703125e-31 9.46406568e-01] [0.00000000e+00 6.67054688e-32 5.35934316e-02] [6.66666667e-01 3.33333333e-01 2.79739902e-01] [6.66666667e-01 3.33333333e-01 3.86926765e-01] [3.33333333e-01 6.66666667e-01 6.13073235e-01] [3.33333333e-01 6.66666667e-01 7.20260098e-01]] cellpar = Cell([[2.560410698136292, 1.296690072542045e-17, 3.395324292707709e-17], [-1.280205349068146, 2.217380708707481, 5.997758684485985e-17], [5.890962411933874e-16, 1.5374670327901362e-15, 43.96845335432619]]) forces = [[ 9.76012456e-27 2.54715250e-26 7.28434195e-10] [-9.75975987e-27 -2.54714279e-26 -7.28434195e-10] [ 9.76018067e-27 2.54714279e-26 7.28434195e-10] [-9.76001235e-27 -2.54713307e-26 -7.28434195e-10] [ 9.76012456e-27 2.54715250e-26 7.28434195e-10] [-9.75978792e-27 -2.54713307e-26 -7.28434195e-10] [ 1.21696650e-26 3.17587592e-26 9.08258634e-10] [-1.21702261e-26 -3.17593423e-26 -9.08258634e-10] [ 1.21691040e-26 3.17589536e-26 9.08258634e-10] [-1.21693284e-26 -3.17593423e-26 -9.08258634e-10] [ 1.21689076e-26 3.17591480e-26 9.08258634e-10] [-1.21698895e-26 -3.17591480e-26 -9.08258634e-10] [-5.13532652e-26 -1.34024313e-25 -3.83282479e-09] [ 5.13533493e-26 1.34024119e-25 3.83282479e-09] [-5.13532371e-26 -1.34024313e-25 -3.83282479e-09] [ 5.13532371e-26 1.34024313e-25 3.83282479e-09] [-5.13533493e-26 -1.34024119e-25 -3.83282479e-09] [ 5.13533073e-26 1.34024119e-25 3.83282479e-09] [ 1.11919971e-25 2.92096646e-25 8.35337718e-09] [-1.11920252e-25 -2.92096452e-25 -8.35337718e-09] [ 1.11919803e-25 2.92097229e-25 8.35337718e-09] [-1.11920139e-25 -2.92096452e-25 -8.35337718e-09] [ 1.11919859e-25 2.92096743e-25 8.35337718e-09] [-1.11920280e-25 -2.92096354e-25 -8.35337718e-09] [ 1.27783326e-26 3.33474500e-26 9.53683643e-10] [-1.27783326e-26 -3.33475471e-26 -9.53683643e-10] [ 1.27783887e-26 3.33475471e-26 9.53683643e-10] [-1.27781081e-26 -3.33478387e-26 -9.53683643e-10] [ 1.27780520e-26 3.33477415e-26 9.53683643e-10] [-1.27781642e-26 -3.33477415e-26 -9.53683643e-10] [-5.99278289e-26 -1.56401907e-25 -4.47278992e-09] [ 5.99270855e-26 1.56402004e-25 4.47278992e-09] [-5.99275343e-26 -1.56402004e-25 -4.47278992e-09] [ 5.99271416e-26 1.56401907e-25 4.47278992e-09] [-5.99278149e-26 -1.56401907e-25 -4.47278992e-09] [ 5.99270294e-26 1.56402101e-25 4.47278992e-09] [ 1.23976256e-25 3.23561959e-25 9.25322160e-09] [-1.23976116e-25 -3.23561667e-25 -9.25322160e-09] [ 1.23975835e-25 3.23562153e-25 9.25322160e-09] [-1.23976004e-25 -3.23561861e-25 -9.25322160e-09] [ 1.23976565e-25 3.23561861e-25 9.25322160e-09] [-1.23975947e-25 -3.23561861e-25 -9.25322160e-09]] stress = [-1.12194273e-09 -1.12194273e-09 -9.35211730e-10 1.48778506e-24 -2.42531827e-24 2.48425765e-26] energy per atom = -8.4567949256167 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0