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 16:23:44 -110.850664 2.815377 BFGS: 1 16:23:44 -110.999839 1.873727 BFGS: 2 16:23:45 -111.071615 0.560584 BFGS: 3 16:23:46 -111.078218 0.529959 BFGS: 4 16:23:46 -111.104267 0.385255 BFGS: 5 16:23:47 -111.122576 0.290568 BFGS: 6 16:23:47 -111.136550 0.259693 BFGS: 7 16:23:47 -111.145135 0.123604 BFGS: 8 16:23:47 -111.146586 0.067219 BFGS: 9 16:23:47 -111.147056 0.068001 BFGS: 10 16:23:47 -111.147309 0.067538 BFGS: 11 16:23:48 -111.147768 0.063802 BFGS: 12 16:23:48 -111.148546 0.062570 BFGS: 13 16:23:48 -111.149657 0.080271 BFGS: 14 16:23:48 -111.150567 0.058877 BFGS: 15 16:23:48 -111.150932 0.042125 BFGS: 16 16:23:48 -111.151028 0.035212 BFGS: 17 16:23:49 -111.151103 0.030454 BFGS: 18 16:23:49 -111.151256 0.033001 BFGS: 19 16:23:49 -111.151484 0.041734 BFGS: 20 16:23:49 -111.151701 0.031424 BFGS: 21 16:23:49 -111.151785 0.010984 BFGS: 22 16:23:49 -111.151797 0.001714 BFGS: 23 16:23:49 -111.151797 0.000528 BFGS: 24 16:23:49 -111.151797 0.000471 BFGS: 25 16:23:49 -111.151797 0.000438 BFGS: 26 16:23:50 -111.151797 0.000365 BFGS: 27 16:23:50 -111.151797 0.000320 BFGS: 28 16:23:50 -111.151797 0.000279 BFGS: 29 16:23:50 -111.151797 0.000115 BFGS: 30 16:23:50 -111.151797 0.000017 BFGS: 31 16:23:50 -111.151797 0.000002 BFGS: 32 16:23:50 -111.151797 0.000000 BFGS: 33 16:23:51 -111.151797 0.000000 BFGS: 34 16:23:51 -111.151797 0.000000 BFGS: 35 16:23:51 -111.151797 0.000000 BFGS: 36 16:23:51 -111.151797 0.000000 Minimization converged after 36 steps. Maximum force component: 4.674463564441782e-09 eV/Angstrom Maximum stress component: 1.7057024817441235e-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 2.63588039e-34 1.18782974e-01] [9.44394149e-01 1.50621736e-33 8.81217026e-01] [5.55605851e-01 5.00000000e-01 1.18782974e-01] [4.44394149e-01 5.00000000e-01 8.81217026e-01] [5.56937536e-01 6.02486945e-34 3.46634705e-01] [4.43062464e-01 6.02486945e-34 6.53365295e-01] [5.69375359e-02 5.00000000e-01 3.46634705e-01] [9.43062464e-01 5.00000000e-01 6.53365295e-01] [2.15107626e-01 1.65683910e-33 9.43333402e-01] [7.84892374e-01 1.22380161e-34 5.66665976e-02] [7.15107626e-01 5.00000000e-01 9.43333402e-01] [2.84892374e-01 5.00000000e-01 5.66665976e-02] [7.28643848e-01 6.77797813e-34 4.21333218e-01] [2.71356152e-01 1.58152823e-33 5.78666782e-01] [2.28643848e-01 5.00000000e-01 4.21333218e-01] [7.71356152e-01 5.00000000e-01 5.78666782e-01]] cellpar = Cell([[9.171437172187979, 5.481450452400814e-22, 0.07129263719229108], [1.2415447048445877e-20, 2.5573067892999677, 1.801619774988738e-18], [0.5383705899194972, 2.945655903225629e-18, 4.1486828416986965]]) forces = [[ 1.08730242e-09 2.30127978e-27 3.24662014e-09] [-1.08730242e-09 -2.30127978e-27 -3.24662014e-09] [ 1.08730242e-09 2.30102761e-27 3.24662014e-09] [-1.08730242e-09 -2.30102761e-27 -3.24662014e-09] [-1.88246792e-09 3.33282665e-27 4.67446356e-09] [ 1.88246792e-09 -3.33307882e-27 -4.67446356e-09] [-1.88246792e-09 3.33282665e-27 4.67446356e-09] [ 1.88246792e-09 -3.33307882e-27 -4.67446356e-09] [ 1.25796443e-10 -1.89534211e-27 -2.66578250e-09] [-1.25796443e-10 1.89534211e-27 2.66578250e-09] [ 1.25796443e-10 -1.89534211e-27 -2.66578250e-09] [-1.25796443e-10 1.89534211e-27 2.66578250e-09] [-1.22788245e-09 -8.12101577e-28 -1.15189247e-09] [ 1.22788245e-09 8.12227661e-28 1.15189247e-09] [-1.22788245e-09 -8.12133098e-28 -1.15189247e-09] [ 1.22788245e-09 8.12290704e-28 1.15189247e-09]] stress = [ 3.84520180e-11 -1.70570248e-10 -8.70610228e-11 3.73478191e-31 -7.42391417e-11 -2.43415848e-31] energy per atom = -6.946987336576183 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0