element(s): ['C'] AFLOW prototype label: A_hR4_166_2c Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.467734', '14.757233', '0.94637264', '0.72030293'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.44637264] [0. 0. 0.22030293]] spacegroup = 166 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 36.4169]] ========================================= Step Time Energy fmax BFGS: 0 16:11:03 44.836517 19.692945 BFGS: 1 16:11:03 42.895761 19.124495 BFGS: 2 16:11:03 41.011080 18.570910 BFGS: 3 16:11:03 39.180929 18.031780 BFGS: 4 16:11:03 -60.181659 4.402067 BFGS: 5 16:11:03 -60.323033 4.298700 BFGS: 6 16:11:03 -60.746314 3.982225 BFGS: 7 16:11:03 -61.157823 3.666460 BFGS: 8 16:11:03 -61.570127 3.345466 BFGS: 9 16:11:03 -61.986500 3.017238 BFGS: 10 16:11:03 -62.404783 2.682102 BFGS: 11 16:11:03 -62.821932 2.340690 BFGS: 12 16:11:03 -63.233949 1.993964 BFGS: 13 16:11:04 -63.635948 1.784045 BFGS: 14 16:11:04 -64.022278 1.865276 BFGS: 15 16:11:04 -64.386676 1.896092 BFGS: 16 16:11:04 -64.722411 1.874173 BFGS: 17 16:11:04 -65.022422 1.797795 BFGS: 18 16:11:04 -65.279432 1.665617 BFGS: 19 16:11:04 -65.486021 1.476232 BFGS: 20 16:11:04 -65.634667 1.227004 BFGS: 21 16:11:04 -65.717892 1.112271 BFGS: 22 16:11:04 -65.739442 1.257268 BFGS: 23 16:11:05 -65.763313 1.332133 BFGS: 24 16:11:05 -65.872212 1.521456 BFGS: 25 16:11:05 -66.041493 1.613640 BFGS: 26 16:11:05 -66.177581 1.588491 BFGS: 27 16:11:05 -66.310981 1.524744 BFGS: 28 16:11:05 -66.441735 1.440785 BFGS: 29 16:11:05 -66.567472 1.344108 BFGS: 30 16:11:05 -66.685904 1.238846 BFGS: 31 16:11:05 -66.795354 1.127413 BFGS: 32 16:11:05 -66.894725 1.011150 BFGS: 33 16:11:05 -66.983299 0.890741 BFGS: 34 16:11:05 -67.060566 0.766491 BFGS: 35 16:11:05 -67.126113 0.638493 BFGS: 36 16:11:05 -67.179564 0.506726 BFGS: 37 16:11:05 -67.220553 0.371091 BFGS: 38 16:11:05 -67.248701 0.231413 BFGS: 39 16:11:05 -67.263606 0.087356 BFGS: 40 16:11:05 -67.266002 0.001877 BFGS: 41 16:11:05 -67.266004 0.000270 BFGS: 42 16:11:05 -67.266004 0.000040 BFGS: 43 16:11:05 -67.266004 0.000000 BFGS: 44 16:11:05 -67.266004 0.000000 Minimization converged after 44 steps. Maximum force component: 1.3264779238305578e-10 eV/Angstrom Maximum stress component: 3.124761810602223e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.19470808e-31 1.26490946e-30 4.53130644e-01] [0.00000000e+00 1.03900403e-16 5.46869356e-01] [6.66666667e-01 3.33333333e-01 7.86463978e-01] [6.66666667e-01 3.33333333e-01 8.80202689e-01] [3.33333333e-01 6.66666667e-01 1.19797311e-01] [3.33333333e-01 6.66666667e-01 2.13536022e-01] [1.14897458e-17 4.06578041e-31 2.27060934e-01] [1.00000000e+00 1.80701351e-30 7.72939066e-01] [6.66666667e-01 3.33333333e-01 5.60394268e-01] [6.66666667e-01 3.33333333e-01 1.06272399e-01] [3.33333333e-01 6.66666667e-01 8.93727601e-01] [3.33333333e-01 6.66666667e-01 4.39605732e-01]] cellpar = Cell([[2.5204518526490687, -3.8682644659757856e-17, 6.134062635745886e-16], [-1.2602259263245343, 2.1827753334096456, -1.6067779742700032e-16], [8.521091590853038e-15, 1.9452874487954877e-15, 37.23951627586098]]) forces = [[ 3.03526151e-26 6.92879935e-27 1.32646630e-10] [-3.03524494e-26 -6.92870369e-27 -1.32646630e-10] [ 3.03525599e-26 6.92889502e-27 1.32646630e-10] [-3.03523389e-26 -6.92870369e-27 -1.32646630e-10] [ 3.03525599e-26 6.92889502e-27 1.32646630e-10] [-3.03524494e-26 -6.92851237e-27 -1.32646630e-10] [ 3.03519975e-26 6.92943407e-27 1.32647792e-10] [-3.03517766e-26 -6.92962539e-27 -1.32647792e-10] [ 3.03520527e-26 6.92952973e-27 1.32647792e-10] [-3.03518318e-26 -6.92952973e-27 -1.32647792e-10] [ 3.03519423e-26 6.92952973e-27 1.32647792e-10] [-3.03519975e-26 -6.92962539e-27 -1.32647792e-10]] stress = [ 3.12476181e-11 3.12476181e-11 -1.95588494e-12 3.62493687e-26 -7.20603478e-26 2.65333865e-27] energy per atom = -5.60550030285946 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0