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_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_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 16:14:36 -110.850664 2.8154 BFGS: 1 16:14:36 -110.999839 1.8737 BFGS: 2 16:14:36 -111.071615 0.5606 BFGS: 3 16:14:36 -111.078218 0.5300 BFGS: 4 16:14:36 -111.104267 0.3853 BFGS: 5 16:14:36 -111.122576 0.2906 BFGS: 6 16:14:36 -111.136550 0.2597 BFGS: 7 16:14:37 -111.145135 0.1236 BFGS: 8 16:14:37 -111.146586 0.0672 BFGS: 9 16:14:37 -111.147056 0.0680 BFGS: 10 16:14:37 -111.147309 0.0675 BFGS: 11 16:14:37 -111.147768 0.0638 BFGS: 12 16:14:37 -111.148546 0.0626 BFGS: 13 16:14:37 -111.149657 0.0803 BFGS: 14 16:14:37 -111.150567 0.0589 BFGS: 15 16:14:37 -111.150932 0.0421 BFGS: 16 16:14:37 -111.151028 0.0352 BFGS: 17 16:14:37 -111.151103 0.0305 BFGS: 18 16:14:37 -111.151256 0.0330 BFGS: 19 16:14:37 -111.151484 0.0417 BFGS: 20 16:14:37 -111.151701 0.0314 BFGS: 21 16:14:37 -111.151785 0.0110 BFGS: 22 16:14:38 -111.151797 0.0017 BFGS: 23 16:14:38 -111.151797 0.0005 BFGS: 24 16:14:38 -111.151797 0.0005 BFGS: 25 16:14:38 -111.151797 0.0004 BFGS: 26 16:14:38 -111.151797 0.0004 BFGS: 27 16:14:38 -111.151797 0.0003 BFGS: 28 16:14:38 -111.151797 0.0003 BFGS: 29 16:14:38 -111.151797 0.0001 BFGS: 30 16:14:38 -111.151797 0.0000 BFGS: 31 16:14:38 -111.151797 0.0000 BFGS: 32 16:14:38 -111.151797 0.0000 BFGS: 33 16:14:38 -111.151797 0.0000 BFGS: 34 16:14:38 -111.151797 0.0000 BFGS: 35 16:14:38 -111.151797 0.0000 BFGS: 36 16:14:38 -111.151797 0.0000 Minimization converged after 36 steps. Maximum force component: 4.674531375929376e-09 eV/Angstrom Maximum stress component: 1.705679765452132e-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 = [[5.56058505e-02 4.70692926e-36 1.18782974e-01] [9.44394149e-01 0.00000000e+00 8.81217026e-01] [5.55605851e-01 5.00000000e-01 1.18782974e-01] [4.44394149e-01 5.00000000e-01 8.81217026e-01] [5.56937536e-01 9.41385852e-36 3.46634705e-01] [4.43062464e-01 3.76554341e-35 6.53365295e-01] [5.69375359e-02 5.00000000e-01 3.46634705e-01] [9.43062464e-01 5.00000000e-01 6.53365295e-01] [2.15107626e-01 0.00000000e+00 9.43333402e-01] [7.84892374e-01 3.53019694e-36 5.66665976e-02] [7.15107626e-01 5.00000000e-01 9.43333402e-01] [2.84892374e-01 5.00000000e-01 5.66665976e-02] [7.28643848e-01 1.41207878e-35 4.21333218e-01] [2.71356152e-01 1.88277170e-35 5.78666782e-01] [2.28643848e-01 5.00000000e-01 4.21333218e-01] [7.71356152e-01 5.00000000e-01 5.78666782e-01]] cellpar = Cell([[9.17143717218798, 3.860471296011759e-21, 0.07129263719229112], [7.342343484401603e-23, 2.557306789299968, 1.5425004959754454e-19], [0.5383705899194978, 2.4981108596855984e-19, 4.148682841698694]]) forces = [[ 1.08723034e-09 1.95468161e-28 3.24671652e-09] [-1.08723034e-09 -1.96098586e-28 -3.24671652e-09] [ 1.08723034e-09 1.95468161e-28 3.24671652e-09] [-1.08723034e-09 -1.96476841e-28 -3.24671652e-09] [-1.88250122e-09 2.81592287e-28 4.67453138e-09] [ 1.88250122e-09 -2.81592287e-28 -4.67453138e-09] [-1.88250122e-09 2.81592287e-28 4.67453138e-09] [ 1.88250122e-09 -2.81592287e-28 -4.67453138e-09] [ 1.25846471e-10 -1.60543604e-28 -2.66582295e-09] [-1.25846471e-10 1.60543604e-28 2.66582295e-09] [ 1.25846471e-10 -1.60543604e-28 -2.66582295e-09] [-1.25846471e-10 1.60543604e-28 2.66582295e-09] [-1.22785234e-09 -6.93067084e-29 -1.15184113e-09] [ 1.22785234e-09 6.93067084e-29 1.15184113e-09] [-1.22785234e-09 -6.93067084e-29 -1.15184113e-09] [ 1.22785234e-09 6.93067084e-29 1.15184113e-09]] stress = [ 3.84503058e-11 -1.70567977e-10 -8.70651051e-11 3.78737012e-26 -7.42364735e-11 -1.43947893e-33] energy per atom = -6.946987336576186 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0