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 09:37:15 -132.903513 8.362873 BFGS: 1 09:37:16 -132.789652 6.245047 BFGS: 2 09:37:16 -133.937768 5.868643 BFGS: 3 09:37:16 -134.957333 4.868395 BFGS: 4 09:37:17 -135.459297 6.540814 BFGS: 5 09:37:17 -136.061373 9.170322 BFGS: 6 09:37:17 -136.831985 3.837114 BFGS: 7 09:37:17 -135.371269 7.870156 BFGS: 8 09:37:17 -137.045631 3.004361 BFGS: 9 09:37:17 -136.867720 2.676038 BFGS: 10 09:37:17 -137.023200 2.600509 BFGS: 11 09:37:17 -135.719600 7.376255 BFGS: 12 09:37:17 -137.071664 2.789079 BFGS: 13 09:37:18 -136.439186 5.213080 BFGS: 14 09:37:18 -136.840923 2.784660 BFGS: 15 09:37:18 -136.835441 4.687564 BFGS: 16 09:37:19 -136.974125 2.244529 BFGS: 17 09:37:19 -137.058653 2.521670 BFGS: 18 09:37:20 -135.921403 6.747323 BFGS: 19 09:37:20 -137.058547 3.321284 BFGS: 20 09:37:20 -136.655030 3.150752 BFGS: 21 09:37:21 -136.781066 1.685136 BFGS: 22 09:37:21 -136.858478 4.585659 BFGS: 23 09:37:21 -136.884038 1.833923 BFGS: 24 09:37:22 -136.969533 2.309715 BFGS: 25 09:37:22 -135.961144 6.510333 BFGS: 26 09:37:22 -137.103804 1.261956 BFGS: 27 09:37:22 -137.107949 1.836422 BFGS: 28 09:37:22 -137.131056 1.014524 BFGS: 29 09:37:22 -137.141570 0.419690 BFGS: 30 09:37:23 -137.143383 0.159225 BFGS: 31 09:37:23 -137.144275 0.179803 BFGS: 32 09:37:23 -137.146049 0.296730 BFGS: 33 09:37:23 -137.148149 0.365695 BFGS: 34 09:37:23 -137.151341 0.423572 BFGS: 35 09:37:23 -137.154562 0.332354 BFGS: 36 09:37:23 -137.156559 0.156699 BFGS: 37 09:37:24 -137.157149 0.057190 BFGS: 38 09:37:24 -137.157236 0.021906 BFGS: 39 09:37:24 -137.157243 0.005132 BFGS: 40 09:37:24 -137.157244 0.002663 BFGS: 41 09:37:24 -137.157244 0.002969 BFGS: 42 09:37:24 -137.157245 0.002863 BFGS: 43 09:37:24 -137.157246 0.002142 BFGS: 44 09:37:24 -137.157247 0.002543 BFGS: 45 09:37:24 -137.157248 0.004896 BFGS: 46 09:37:25 -137.157250 0.005548 BFGS: 47 09:37:25 -137.157250 0.003078 BFGS: 48 09:37:25 -137.157250 0.000840 BFGS: 49 09:37:25 -137.157250 0.000295 BFGS: 50 09:37:25 -137.157250 0.000112 BFGS: 51 09:37:25 -137.157250 0.000045 BFGS: 52 09:37:25 -137.157250 0.000040 BFGS: 53 09:37:25 -137.157250 0.000086 BFGS: 54 09:37:25 -137.157250 0.000121 BFGS: 55 09:37:26 -137.157250 0.000106 BFGS: 56 09:37:26 -137.157250 0.000046 BFGS: 57 09:37:26 -137.157250 0.000007 BFGS: 58 09:37:26 -137.157250 0.000000 BFGS: 59 09:37:26 -137.157250 0.000000 BFGS: 60 09:37:26 -137.157250 0.000000 BFGS: 61 09:37:26 -137.157250 0.000000 Minimization converged after 61 steps. Maximum force component: 2.2470564305269425e-09 eV/Angstrom Maximum stress component: 2.968548105995481e-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 5.23257356e-34 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 0.00000000e+00 3.47007105e-01] [4.44484222e-01 0.00000000e+00 6.52992895e-01] [5.55157780e-02 5.00000000e-01 3.47007105e-01] [9.44484222e-01 5.00000000e-01 6.52992895e-01] [2.10898627e-01 5.98008407e-34 9.41054577e-01] [7.89101373e-01 1.49502102e-34 5.89454230e-02] [7.10898627e-01 5.00000000e-01 9.41054577e-01] [2.89101373e-01 5.00000000e-01 5.89454230e-02] [7.22821104e-01 0.00000000e+00 4.19821060e-01] [2.77178896e-01 2.69103783e-33 5.80178940e-01] [2.22821104e-01 5.00000000e-01 4.19821060e-01] [7.77178896e-01 5.00000000e-01 5.80178940e-01]] cellpar = Cell([[9.201982052926597, -8.936187196267256e-19, -0.015472568135865124], [-2.4925697076344026e-19, 2.576458686301356, 6.1606680866675255e-18], [0.5013837623715657, 1.0011343903483625e-17, 4.199877088480041]]) forces = [[-7.07660160e-10 -2.62120147e-27 -1.12202853e-09] [ 7.07660160e-10 2.62120147e-27 1.12202853e-09] [-7.07660160e-10 -2.62120147e-27 -1.12202853e-09] [ 7.07660160e-10 2.62120147e-27 1.12202853e-09] [-2.69081827e-10 4.26046484e-27 1.76856292e-09] [ 2.69081827e-10 -4.26046484e-27 -1.76856292e-09] [-2.69081827e-10 4.26046484e-27 1.76856292e-09] [ 2.69081827e-10 -4.26046484e-27 -1.76856292e-09] [-1.87355627e-10 -5.36389074e-27 -2.24705643e-09] [ 1.87355627e-10 5.36389074e-27 2.24705643e-09] [-1.87355627e-10 -5.36389074e-27 -2.24705643e-09] [ 1.87355627e-10 5.36389074e-27 2.24705643e-09] [-1.15009137e-09 1.60451916e-27 6.25288505e-10] [ 1.15009137e-09 -1.60451916e-27 -6.25288505e-10] [-1.15009137e-09 1.60451916e-27 6.25288505e-10] [ 1.15009137e-09 -1.60451916e-27 -6.25288505e-10]] stress = [2.96854811e-10 1.31432682e-10 5.76225202e-11 1.48556823e-30 1.41230695e-11 2.77383543e-29] energy per atom = -8.469436704812958 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0