element(s): ['C'] AFLOW prototype label: A_hP4_194_bc Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4677', '3.3769097'] model name: DUNN_WenTadmor_2019v2_C__MO_956135237832_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 8.3332]] ========================================= Step Time Energy fmax BFGS: 0 14:27:37 -32.328512 0.180757 BFGS: 1 14:27:37 -32.329274 0.181529 BFGS: 2 14:27:37 -32.333879 0.190765 BFGS: 3 14:27:37 -32.335427 0.206223 BFGS: 4 14:27:37 -32.342751 0.307609 BFGS: 5 14:27:38 -32.349372 0.429538 BFGS: 6 14:27:38 -32.362644 0.421405 BFGS: 7 14:27:38 -32.378293 0.388824 BFGS: 8 14:27:38 -32.394921 0.357508 BFGS: 9 14:27:38 -32.411773 0.335929 BFGS: 10 14:27:38 -32.427454 0.336098 BFGS: 11 14:27:38 -32.441233 0.321802 BFGS: 12 14:27:38 -32.452154 0.213968 BFGS: 13 14:27:38 -32.456027 0.017884 BFGS: 14 14:27:38 -32.456111 0.008898 BFGS: 15 14:27:38 -32.456149 0.003444 BFGS: 16 14:27:38 -32.456159 0.001742 BFGS: 17 14:27:38 -32.456164 0.001331 BFGS: 18 14:27:38 -32.456214 0.008040 BFGS: 19 14:27:38 -32.456486 0.027702 BFGS: 20 14:27:38 -32.457510 0.064383 BFGS: 21 14:27:38 -32.461378 0.132274 BFGS: 22 14:27:38 -32.469968 0.204947 BFGS: 23 14:27:39 -32.480877 0.220223 BFGS: 24 14:27:39 -32.490923 0.173628 BFGS: 25 14:27:39 -32.497564 0.085944 BFGS: 26 14:27:39 -32.499645 0.011264 BFGS: 27 14:27:39 -32.499654 0.000537 BFGS: 28 14:27:39 -32.499654 0.000004 BFGS: 29 14:27:39 -32.499654 0.000000 BFGS: 30 14:27:39 -32.499654 0.000000 Minimization converged after 30 steps. Maximum force component: 7.840739098851263e-31 eV/Angstrom Maximum stress component: 2.1165097583163424e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[0.00000000e+00 2.14773379e-36 2.50000000e-01] [0.00000000e+00 2.07962634e-35 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.4623857857796336, -1.0910242891399572e-18, -1.739107336448834e-31], [-1.2311928928898168, 2.1324886444028683, -3.4782158568665624e-31], [-4.837537096004745e-31, -1.3964716069738064e-30, 6.502030632439322]]) forces = [[-7.84073910e-31 3.76750977e-31 6.67864293e-33] [ 5.66556632e-31 -2.80372820e-31 -6.67864293e-33] [-2.02341654e-31 7.00932051e-32 -1.33572859e-32] [-9.93787472e-64 -2.86880692e-63 1.33572859e-32]] stress = [-2.11650976e-11 -2.11650976e-11 4.83783015e-12 4.74114735e-33 1.50641041e-41 -7.49435562e-27] energy per atom = -0.7623550152133296 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0