element(s): ['C'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4675532', '5.0459694', '0.83331463'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0. 0.33331463]] spacegroup = 166 cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]] ========================================= Step Time Energy fmax BFGS: 0 16:02:49 58.191558 83.831233 BFGS: 1 16:02:49 50.135848 77.357164 BFGS: 2 16:02:49 42.700378 71.324725 BFGS: 3 16:02:49 35.504620 65.362976 BFGS: 4 16:02:49 28.324672 59.252708 BFGS: 5 16:02:49 21.228736 53.067871 BFGS: 6 16:02:49 14.319595 46.917943 BFGS: 7 16:02:49 7.707286 40.919737 BFGS: 8 16:02:49 1.494287 35.181701 BFGS: 9 16:02:49 -4.233058 29.794780 BFGS: 10 16:02:49 -9.408657 24.828164 BFGS: 11 16:02:49 -13.987953 21.277340 BFGS: 12 16:02:49 -17.947588 18.774928 BFGS: 13 16:02:49 -21.094790 16.168182 BFGS: 14 16:02:49 -23.502493 13.687986 BFGS: 15 16:02:49 -25.362440 11.371893 BFGS: 16 16:02:49 -26.799116 9.231754 BFGS: 17 16:02:49 -27.897633 7.268833 BFGS: 18 16:02:49 -28.718825 5.479869 BFGS: 19 16:02:49 -29.307895 3.859582 BFGS: 20 16:02:49 -29.699587 2.401657 BFGS: 21 16:02:49 -29.921388 1.098932 BFGS: 22 16:02:49 -29.994489 0.207798 BFGS: 23 16:02:49 -29.995540 0.134742 BFGS: 24 16:02:49 -29.995563 0.128748 BFGS: 25 16:02:49 -29.995617 0.124466 BFGS: 26 16:02:49 -29.995761 0.147620 BFGS: 27 16:02:49 -29.996121 0.181130 BFGS: 28 16:02:49 -29.996992 0.223933 BFGS: 29 16:02:49 -29.998575 0.252497 BFGS: 30 16:02:49 -30.000197 0.248107 BFGS: 31 16:02:49 -30.001851 0.222369 BFGS: 32 16:02:49 -30.003414 0.180471 BFGS: 33 16:02:49 -30.004722 0.124844 BFGS: 34 16:02:49 -30.005571 0.055356 BFGS: 35 16:02:49 -30.005749 0.007099 BFGS: 36 16:02:49 -30.005755 0.002961 BFGS: 37 16:02:49 -30.005756 0.000190 BFGS: 38 16:02:49 -30.005756 0.000020 BFGS: 39 16:02:49 -30.005756 0.000000 BFGS: 40 16:02:49 -30.005756 0.000000 Minimization converged after 40 steps. Maximum force component: 4.494643546237852e-10 eV/Angstrom Maximum stress component: 6.04415895450458e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[6.29113163e-32 0.00000000e+00 3.10349575e-01] [0.00000000e+00 1.00000000e+00 6.89650425e-01] [6.66666667e-01 3.33333333e-01 6.43682908e-01] [6.66666667e-01 3.33333333e-01 2.29837583e-02] [3.33333333e-01 6.66666667e-01 9.77016242e-01] [3.33333333e-01 6.66666667e-01 3.56317092e-01]] cellpar = Cell([[2.8923345771457045, -1.3480542113534454e-16, 2.2186989519630312e-16], [-1.4461672885728523, 2.504835220052302, 6.323554097693181e-16], [1.1385131278727625e-15, 4.742597788812898e-15, 13.135763200777458]]) forces = [[-3.89592410e-26 -1.62274641e-25 -4.49464355e-10] [ 3.89578467e-26 1.62275848e-25 4.49464355e-10] [-3.89578467e-26 -1.62275848e-25 -4.49464355e-10] [ 3.89563256e-26 1.62274092e-25 4.49464355e-10] [-3.89578467e-26 -1.62274092e-25 -4.49464355e-10] [ 3.89548679e-26 1.62275080e-25 4.49464355e-10]] stress = [-6.04415895e-11 -6.04415895e-11 -8.55539097e-12 2.95275465e-26 -3.05404834e-27 2.74556569e-26] energy per atom = -5.000959407156723 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0