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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 16:15:21 -132.903513 8.3629 BFGS: 1 16:15:21 -132.789652 6.2450 BFGS: 2 16:15:21 -133.937768 5.8686 BFGS: 3 16:15:21 -134.957333 4.8684 BFGS: 4 16:15:21 -135.459297 6.5408 BFGS: 5 16:15:21 -136.061373 9.1703 BFGS: 6 16:15:22 -136.831985 3.8371 BFGS: 7 16:15:22 -135.371269 7.8702 BFGS: 8 16:15:22 -137.045631 3.0044 BFGS: 9 16:15:23 -136.867720 2.6760 BFGS: 10 16:15:23 -137.023200 2.6005 BFGS: 11 16:15:23 -135.719600 7.3763 BFGS: 12 16:15:23 -137.071664 2.7891 BFGS: 13 16:15:23 -136.439186 5.2131 BFGS: 14 16:15:23 -136.840923 2.7847 BFGS: 15 16:15:23 -136.835441 4.6876 BFGS: 16 16:15:24 -136.974125 2.2445 BFGS: 17 16:15:24 -137.058653 2.5217 BFGS: 18 16:15:24 -135.921403 6.7473 BFGS: 19 16:15:24 -137.058547 3.3213 BFGS: 20 16:15:24 -136.655030 3.1508 BFGS: 21 16:15:24 -136.781066 1.6851 BFGS: 22 16:15:24 -136.858478 4.5857 BFGS: 23 16:15:24 -136.884038 1.8339 BFGS: 24 16:15:24 -136.969533 2.3097 BFGS: 25 16:15:25 -135.961144 6.5103 BFGS: 26 16:15:25 -137.103804 1.2620 BFGS: 27 16:15:25 -137.107949 1.8364 BFGS: 28 16:15:25 -137.131056 1.0145 BFGS: 29 16:15:25 -137.141570 0.4197 BFGS: 30 16:15:25 -137.143383 0.1592 BFGS: 31 16:15:25 -137.144275 0.1798 BFGS: 32 16:15:25 -137.146049 0.2967 BFGS: 33 16:15:25 -137.148149 0.3657 BFGS: 34 16:15:25 -137.151341 0.4236 BFGS: 35 16:15:26 -137.154562 0.3324 BFGS: 36 16:15:26 -137.156559 0.1567 BFGS: 37 16:15:26 -137.157149 0.0572 BFGS: 38 16:15:26 -137.157236 0.0219 BFGS: 39 16:15:26 -137.157243 0.0051 BFGS: 40 16:15:26 -137.157244 0.0027 BFGS: 41 16:15:26 -137.157244 0.0030 BFGS: 42 16:15:26 -137.157245 0.0029 BFGS: 43 16:15:26 -137.157246 0.0021 BFGS: 44 16:15:26 -137.157247 0.0025 BFGS: 45 16:15:26 -137.157248 0.0049 BFGS: 46 16:15:26 -137.157250 0.0055 BFGS: 47 16:15:27 -137.157250 0.0031 BFGS: 48 16:15:27 -137.157250 0.0008 BFGS: 49 16:15:27 -137.157250 0.0003 BFGS: 50 16:15:27 -137.157250 0.0001 BFGS: 51 16:15:27 -137.157250 0.0000 BFGS: 52 16:15:27 -137.157250 0.0000 BFGS: 53 16:15:27 -137.157250 0.0001 BFGS: 54 16:15:27 -137.157250 0.0001 BFGS: 55 16:15:27 -137.157250 0.0001 BFGS: 56 16:15:27 -137.157250 0.0000 BFGS: 57 16:15:27 -137.157250 0.0000 BFGS: 58 16:15:28 -137.157250 0.0000 BFGS: 59 16:15:28 -137.157250 0.0000 BFGS: 60 16:15:28 -137.157250 0.0000 BFGS: 61 16:15:28 -137.157250 0.0000 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