element(s): ['Co'] AFLOW prototype label: A_oC4_63_c Parameter names: ['a', 'b/a', 'c/a', 'y1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4688', '2.0780541', '1.6128483', '0.3625698'] model name: MEAM_LAMMPS_KimSeolJi_2017_PtCo__MO_545073984441_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co'] representative atom coordinates = [[0. 0.3625698 0.25 ]] spacegroup = 63 cell = [[2.4688, 0, 0], [0, 5.1303, 0], [0, 0, 3.9818]] ========================================= Step Time Energy fmax BFGS: 0 15:45:17 -16.703504 2.294463 BFGS: 1 15:45:17 -16.805093 2.190166 BFGS: 2 15:45:17 -16.944182 2.019716 BFGS: 3 15:45:17 -17.065290 1.834575 BFGS: 4 15:45:17 -17.169245 1.634990 BFGS: 5 15:45:17 -17.257121 1.421331 BFGS: 6 15:45:17 -17.330216 1.194162 BFGS: 7 15:45:17 -17.390042 0.954396 BFGS: 8 15:45:17 -17.438343 0.703552 BFGS: 9 15:45:17 -17.477158 0.694402 BFGS: 10 15:45:17 -17.508934 0.762883 BFGS: 11 15:45:17 -17.536697 0.778576 BFGS: 12 15:45:17 -17.564206 0.754512 BFGS: 13 15:45:17 -17.596068 0.606900 BFGS: 14 15:45:17 -17.623320 0.399020 BFGS: 15 15:45:17 -17.635146 0.135331 BFGS: 16 15:45:17 -17.636335 0.046145 BFGS: 17 15:45:17 -17.636427 0.042524 BFGS: 18 15:45:17 -17.636502 0.035067 BFGS: 19 15:45:17 -17.636642 0.020579 BFGS: 20 15:45:17 -17.636779 0.019493 BFGS: 21 15:45:17 -17.636845 0.008637 BFGS: 22 15:45:17 -17.636855 0.001437 BFGS: 23 15:45:17 -17.636856 0.000173 BFGS: 24 15:45:17 -17.636856 0.000006 BFGS: 25 15:45:17 -17.636856 0.000003 BFGS: 26 15:45:17 -17.636856 0.000002 BFGS: 27 15:45:17 -17.636856 0.000002 BFGS: 28 15:45:17 -17.636856 0.000002 BFGS: 29 15:45:17 -17.636856 0.000002 BFGS: 30 15:45:17 -17.636856 0.000002 BFGS: 31 15:45:17 -17.636856 0.000002 BFGS: 32 15:45:17 -17.636856 0.000002 BFGS: 33 15:45:17 -17.636856 0.000002 BFGS: 34 15:45:17 -17.636856 0.000001 BFGS: 35 15:45:17 -17.636856 0.000001 BFGS: 36 15:45:17 -17.636856 0.000001 BFGS: 37 15:45:17 -17.636856 0.000001 BFGS: 38 15:45:17 -17.636856 0.000001 BFGS: 39 15:45:17 -17.636856 0.000001 BFGS: 40 15:45:17 -17.636856 0.000001 BFGS: 41 15:45:17 -17.636856 0.000001 BFGS: 42 15:45:17 -17.636856 0.000001 BFGS: 43 15:45:17 -17.636856 0.000001 BFGS: 44 15:45:17 -17.636856 0.000001 BFGS: 45 15:45:17 -17.636856 0.000001 BFGS: 46 15:45:17 -17.636856 0.000001 BFGS: 47 15:45:17 -17.636856 0.000001 BFGS: 48 15:45:17 -17.636856 0.000001 BFGS: 49 15:45:17 -17.636856 0.000001 BFGS: 50 15:45:17 -17.636856 0.000000 BFGS: 51 15:45:17 -17.636856 0.000000 BFGS: 52 15:45:17 -17.636856 0.000000 BFGS: 53 15:45:17 -17.636856 0.000000 BFGS: 54 15:45:17 -17.636856 0.000000 BFGS: 55 15:45:17 -17.636856 0.000000 BFGS: 56 15:45:17 -17.636856 0.000000 BFGS: 57 15:45:17 -17.636856 0.000000 BFGS: 58 15:45:17 -17.636856 0.000000 BFGS: 59 15:45:17 -17.636856 0.000000 BFGS: 60 15:45:17 -17.636856 0.000000 BFGS: 61 15:45:17 -17.636856 0.000000 BFGS: 62 15:45:17 -17.636856 0.000000 BFGS: 63 15:45:17 -17.636856 0.000000 BFGS: 64 15:45:17 -17.636856 0.000000 BFGS: 65 15:45:17 -17.636856 0.000000 BFGS: 66 15:45:17 -17.636856 0.000000 BFGS: 67 15:45:17 -17.636856 0.000000 BFGS: 68 15:45:17 -17.636856 0.000000 BFGS: 69 15:45:17 -17.636856 0.000000 BFGS: 70 15:45:17 -17.636856 0.000000 BFGS: 71 15:45:17 -17.636856 0.000000 BFGS: 72 15:45:17 -17.636856 0.000000 BFGS: 73 15:45:17 -17.636856 0.000000 BFGS: 74 15:45:17 -17.636856 0.000000 BFGS: 75 15:45:17 -17.636856 0.000000 BFGS: 76 15:45:17 -17.636856 0.000000 BFGS: 77 15:45:17 -17.636856 0.000000 BFGS: 78 15:45:17 -17.636856 0.000000 BFGS: 79 15:45:17 -17.636856 0.000000 BFGS: 80 15:45:17 -17.636856 0.000000 BFGS: 81 15:45:17 -17.636856 0.000000 BFGS: 82 15:45:17 -17.636856 0.000000 BFGS: 83 15:45:17 -17.636856 0.000000 BFGS: 84 15:45:17 -17.636856 0.000000 BFGS: 85 15:45:17 -17.636856 0.000000 BFGS: 86 15:45:17 -17.636856 0.000000 BFGS: 87 15:45:17 -17.636856 0.000000 BFGS: 88 15:45:17 -17.636856 0.000000 BFGS: 89 15:45:17 -17.636856 0.000000 BFGS: 90 15:45:17 -17.636856 0.000000 BFGS: 91 15:45:17 -17.636856 0.000000 BFGS: 92 15:45:17 -17.636856 0.000000 BFGS: 93 15:45:17 -17.636856 0.000000 BFGS: 94 15:45:17 -17.636856 0.000000 BFGS: 95 15:45:17 -17.636856 0.000000 BFGS: 96 15:45:17 -17.636856 0.000000 BFGS: 97 15:45:17 -17.636856 0.000000 BFGS: 98 15:45:17 -17.636856 0.000000 BFGS: 99 15:45:17 -17.636856 0.000000 BFGS: 100 15:45:17 -17.636856 0.000000 BFGS: 101 15:45:17 -17.636856 0.000000 BFGS: 102 15:45:17 -17.636856 0.000000 BFGS: 103 15:45:17 -17.636856 0.000000 BFGS: 104 15:45:17 -17.636856 0.000000 BFGS: 105 15:45:17 -17.636856 0.000000 BFGS: 106 15:45:17 -17.636856 0.000000 BFGS: 107 15:45:17 -17.636856 0.000000 BFGS: 108 15:45:17 -17.636856 0.000000 BFGS: 109 15:45:17 -17.636856 0.000000 Minimization converged after 109 steps. Maximum force component: 1.1208792519146197e-08 eV/Angstrom Maximum stress component: 8.955179965960977e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co'] basis = [[0. 0.33333333 0.25 ] [0. 0.66666667 0.75 ] [0.5 0.83333333 0.25 ] [0.5 0.16666667 0.75 ]] cellpar = Cell([[2.502308896047064, -2.531310190676146e-36, 0.0], [3.1969616665146366e-36, 4.334126148115226, 0.0], [0.0, 0.0, 4.075717421048243]]) forces = [[ 8.26789041e-45 1.12087925e-08 0.00000000e+00] [-8.26789041e-45 -1.12087925e-08 0.00000000e+00] [-9.63854327e-34 1.12087925e-08 1.00474192e-31] [-8.26789041e-45 -1.12087925e-08 -1.00474192e-31]] stress = [-8.95517997e-10 6.20013529e-10 1.93154970e-10 0.00000000e+00 0.00000000e+00 2.03257009e-45] energy per atom = -4.409213994265153 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC4_63_c, while relaxed is A_hP2_194_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.