element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 15:22:55 -132.903513 8.362873 BFGS: 1 15:22:55 -132.789652 6.245047 BFGS: 2 15:22:56 -133.937768 5.868643 BFGS: 3 15:22:56 -134.957333 4.868395 BFGS: 4 15:22:56 -135.459297 6.540814 BFGS: 5 15:22:56 -136.061373 9.170322 BFGS: 6 15:22:56 -136.831985 3.837114 BFGS: 7 15:22:57 -135.371269 7.870156 BFGS: 8 15:22:57 -137.045631 3.004361 BFGS: 9 15:22:57 -136.867720 2.676038 BFGS: 10 15:22:57 -137.023200 2.600509 BFGS: 11 15:22:57 -135.719600 7.376255 BFGS: 12 15:22:57 -137.071664 2.789079 BFGS: 13 15:22:57 -136.439186 5.213080 BFGS: 14 15:22:58 -136.840923 2.784660 BFGS: 15 15:22:58 -136.835441 4.687564 BFGS: 16 15:22:58 -136.974125 2.244529 BFGS: 17 15:22:58 -137.058653 2.521670 BFGS: 18 15:22:58 -135.921403 6.747323 BFGS: 19 15:22:58 -137.058547 3.321284 BFGS: 20 15:22:58 -136.655030 3.150752 BFGS: 21 15:22:58 -136.781066 1.685136 BFGS: 22 15:22:58 -136.858478 4.585659 BFGS: 23 15:22:58 -136.884038 1.833923 BFGS: 24 15:22:58 -136.969533 2.309715 BFGS: 25 15:22:59 -135.961144 6.510333 BFGS: 26 15:22:59 -137.103804 1.261956 BFGS: 27 15:22:59 -137.107949 1.836422 BFGS: 28 15:22:59 -137.131056 1.014524 BFGS: 29 15:22:59 -137.141570 0.419690 BFGS: 30 15:22:59 -137.143383 0.159225 BFGS: 31 15:22:59 -137.144275 0.179803 BFGS: 32 15:22:59 -137.146049 0.296730 BFGS: 33 15:22:59 -137.148149 0.365695 BFGS: 34 15:22:59 -137.151341 0.423572 BFGS: 35 15:23:00 -137.154562 0.332354 BFGS: 36 15:23:00 -137.156559 0.156699 BFGS: 37 15:23:00 -137.157149 0.057190 BFGS: 38 15:23:00 -137.157236 0.021906 BFGS: 39 15:23:00 -137.157243 0.005132 BFGS: 40 15:23:00 -137.157244 0.002663 BFGS: 41 15:23:00 -137.157244 0.002969 BFGS: 42 15:23:00 -137.157245 0.002863 BFGS: 43 15:23:00 -137.157246 0.002142 BFGS: 44 15:23:00 -137.157247 0.002543 BFGS: 45 15:23:00 -137.157248 0.004896 BFGS: 46 15:23:00 -137.157250 0.005548 BFGS: 47 15:23:00 -137.157250 0.003078 BFGS: 48 15:23:01 -137.157250 0.000840 BFGS: 49 15:23:01 -137.157250 0.000295 BFGS: 50 15:23:01 -137.157250 0.000112 BFGS: 51 15:23:01 -137.157250 0.000045 BFGS: 52 15:23:01 -137.157250 0.000040 BFGS: 53 15:23:01 -137.157250 0.000086 BFGS: 54 15:23:01 -137.157250 0.000121 BFGS: 55 15:23:01 -137.157250 0.000106 BFGS: 56 15:23:01 -137.157250 0.000046 BFGS: 57 15:23:01 -137.157250 0.000007 BFGS: 58 15:23:01 -137.157250 0.000000 BFGS: 59 15:23:01 -137.157250 0.000000 BFGS: 60 15:23:01 -137.157250 0.000000 BFGS: 61 15:23:02 -137.157250 0.000000 Minimization converged after 61 steps. Maximum force component: 2.247388961400412e-09 eV/Angstrom Maximum stress component: 2.9686727797133387e-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'] basis = [[5.26452171e-02 0.00000000e+00 1.32543650e-01] [9.47354783e-01 1.19601681e-33 8.67456350e-01] [5.52645217e-01 5.00000000e-01 1.32543650e-01] [4.47354783e-01 5.00000000e-01 8.67456350e-01] [5.55515778e-01 5.98008407e-34 3.47007105e-01] [4.44484222e-01 1.34551892e-33 6.52992895e-01] [5.55157780e-02 5.00000000e-01 3.47007105e-01] [9.44484222e-01 5.00000000e-01 6.52992895e-01] [2.10898627e-01 1.19601681e-33 9.41054577e-01] [7.89101373e-01 5.60632882e-35 5.89454230e-02] [7.10898627e-01 5.00000000e-01 9.41054577e-01] [2.89101373e-01 5.00000000e-01 5.89454230e-02] [7.22821104e-01 2.99004204e-34 4.19821060e-01] [2.77178896e-01 1.64452312e-33 5.80178940e-01] [2.22821104e-01 5.00000000e-01 4.19821060e-01] [7.77178896e-01 5.00000000e-01 5.80178940e-01]] cellpar = Cell([[9.2019820529266, 1.0235460276197102e-19, -0.015472568135664054], [2.4555533514363194e-20, 2.5764586863013554, 3.0543553118773315e-18], [0.501383762371472, 4.997142915084669e-18, 4.1998770884800525]]) forces = [[-7.07541038e-10 -1.34229900e-27 -1.12181711e-09] [ 7.07541038e-10 1.34229900e-27 1.12181711e-09] [-7.07541038e-10 -1.34229900e-27 -1.12181711e-09] [ 7.07541038e-10 1.34229900e-27 1.12181711e-09] [-2.68861515e-10 2.09810081e-27 1.76876097e-09] [ 2.68861515e-10 -2.09816432e-27 -1.76876097e-09] [-2.68861515e-10 2.09810081e-27 1.76876097e-09] [ 2.68861515e-10 -2.09822784e-27 -1.76876097e-09] [-1.87221610e-10 -2.67294873e-27 -2.24738896e-09] [ 1.87221610e-10 2.67294873e-27 2.24738896e-09] [-1.87221610e-10 -2.67294873e-27 -2.24738896e-09] [ 1.87221610e-10 2.67294873e-27 2.24738896e-09] [-1.14995154e-09 7.27997601e-28 6.25354306e-10] [ 1.14995154e-09 -7.27997601e-28 -6.25354306e-10] [-1.14995154e-09 7.27997601e-28 6.25354306e-10] [ 1.14995154e-09 -7.27997601e-28 -6.25354306e-10]] stress = [ 2.96867278e-10 1.31444053e-10 5.76403012e-11 -1.46347638e-31 1.41225093e-11 -2.73275237e-30] energy per atom = -8.469436704812955 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0