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_ChoiKimSeol_2017_CoMn__MO_808662295149_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 16:35:54 -16.703504 2.2945 BFGS: 1 16:35:54 -16.805093 2.1902 BFGS: 2 16:35:54 -16.944182 2.0197 BFGS: 3 16:35:54 -17.065290 1.8346 BFGS: 4 16:35:54 -17.169245 1.6350 BFGS: 5 16:35:54 -17.257121 1.4213 BFGS: 6 16:35:54 -17.330216 1.1942 BFGS: 7 16:35:54 -17.390042 0.9544 BFGS: 8 16:35:54 -17.438343 0.7036 BFGS: 9 16:35:54 -17.477158 0.6944 BFGS: 10 16:35:54 -17.508934 0.7629 BFGS: 11 16:35:54 -17.536697 0.7786 BFGS: 12 16:35:54 -17.564206 0.7545 BFGS: 13 16:35:54 -17.596068 0.6069 BFGS: 14 16:35:54 -17.623320 0.3990 BFGS: 15 16:35:54 -17.635146 0.1353 BFGS: 16 16:35:54 -17.636335 0.0461 BFGS: 17 16:35:54 -17.636427 0.0425 BFGS: 18 16:35:54 -17.636502 0.0351 BFGS: 19 16:35:54 -17.636642 0.0206 BFGS: 20 16:35:54 -17.636779 0.0195 BFGS: 21 16:35:54 -17.636845 0.0086 BFGS: 22 16:35:54 -17.636855 0.0014 BFGS: 23 16:35:54 -17.636856 0.0002 BFGS: 24 16:35:54 -17.636856 0.0000 BFGS: 25 16:35:54 -17.636856 0.0000 BFGS: 26 16:35:54 -17.636856 0.0000 BFGS: 27 16:35:54 -17.636856 0.0000 BFGS: 28 16:35:54 -17.636856 0.0000 BFGS: 29 16:35:54 -17.636856 0.0000 BFGS: 30 16:35:54 -17.636856 0.0000 BFGS: 31 16:35:54 -17.636856 0.0000 BFGS: 32 16:35:54 -17.636856 0.0000 BFGS: 33 16:35:54 -17.636856 0.0000 BFGS: 34 16:35:54 -17.636856 0.0000 BFGS: 35 16:35:54 -17.636856 0.0000 BFGS: 36 16:35:54 -17.636856 0.0000 BFGS: 37 16:35:54 -17.636856 0.0000 BFGS: 38 16:35:54 -17.636856 0.0000 BFGS: 39 16:35:54 -17.636856 0.0000 BFGS: 40 16:35:54 -17.636856 0.0000 BFGS: 41 16:35:54 -17.636856 0.0000 BFGS: 42 16:35:54 -17.636856 0.0000 BFGS: 43 16:35:54 -17.636856 0.0000 BFGS: 44 16:35:54 -17.636856 0.0000 BFGS: 45 16:35:54 -17.636856 0.0000 BFGS: 46 16:35:54 -17.636856 0.0000 BFGS: 47 16:35:54 -17.636856 0.0000 BFGS: 48 16:35:54 -17.636856 0.0000 BFGS: 49 16:35:54 -17.636856 0.0000 BFGS: 50 16:35:54 -17.636856 0.0000 BFGS: 51 16:35:54 -17.636856 0.0000 BFGS: 52 16:35:54 -17.636856 0.0000 BFGS: 53 16:35:54 -17.636856 0.0000 BFGS: 54 16:35:54 -17.636856 0.0000 BFGS: 55 16:35:54 -17.636856 0.0000 BFGS: 56 16:35:54 -17.636856 0.0000 BFGS: 57 16:35:54 -17.636856 0.0000 BFGS: 58 16:35:54 -17.636856 0.0000 BFGS: 59 16:35:54 -17.636856 0.0000 BFGS: 60 16:35:54 -17.636856 0.0000 BFGS: 61 16:35:54 -17.636856 0.0000 BFGS: 62 16:35:54 -17.636856 0.0000 BFGS: 63 16:35:54 -17.636856 0.0000 BFGS: 64 16:35:54 -17.636856 0.0000 BFGS: 65 16:35:54 -17.636856 0.0000 BFGS: 66 16:35:54 -17.636856 0.0000 BFGS: 67 16:35:54 -17.636856 0.0000 BFGS: 68 16:35:54 -17.636856 0.0000 BFGS: 69 16:35:54 -17.636856 0.0000 BFGS: 70 16:35:54 -17.636856 0.0000 BFGS: 71 16:35:54 -17.636856 0.0000 BFGS: 72 16:35:54 -17.636856 0.0000 BFGS: 73 16:35:54 -17.636856 0.0000 BFGS: 74 16:35:54 -17.636856 0.0000 BFGS: 75 16:35:54 -17.636856 0.0000 BFGS: 76 16:35:54 -17.636856 0.0000 BFGS: 77 16:35:54 -17.636856 0.0000 BFGS: 78 16:35:54 -17.636856 0.0000 BFGS: 79 16:35:54 -17.636856 0.0000 BFGS: 80 16:35:54 -17.636856 0.0000 BFGS: 81 16:35:54 -17.636856 0.0000 BFGS: 82 16:35:54 -17.636856 0.0000 BFGS: 83 16:35:54 -17.636856 0.0000 BFGS: 84 16:35:54 -17.636856 0.0000 BFGS: 85 16:35:54 -17.636856 0.0000 BFGS: 86 16:35:54 -17.636856 0.0000 BFGS: 87 16:35:54 -17.636856 0.0000 BFGS: 88 16:35:54 -17.636856 0.0000 BFGS: 89 16:35:54 -17.636856 0.0000 BFGS: 90 16:35:54 -17.636856 0.0000 BFGS: 91 16:35:54 -17.636856 0.0000 BFGS: 92 16:35:54 -17.636856 0.0000 BFGS: 93 16:35:54 -17.636856 0.0000 BFGS: 94 16:35:54 -17.636856 0.0000 BFGS: 95 16:35:54 -17.636856 0.0000 BFGS: 96 16:35:54 -17.636856 0.0000 BFGS: 97 16:35:54 -17.636856 0.0000 BFGS: 98 16:35:54 -17.636856 0.0000 BFGS: 99 16:35:54 -17.636856 0.0000 BFGS: 100 16:35:54 -17.636856 0.0000 BFGS: 101 16:35:54 -17.636856 0.0000 BFGS: 102 16:35:54 -17.636856 0.0000 BFGS: 103 16:35:54 -17.636856 0.0000 BFGS: 104 16:35:54 -17.636856 0.0000 BFGS: 105 16:35:54 -17.636856 0.0000 BFGS: 106 16:35:54 -17.636856 0.0000 BFGS: 107 16:35:54 -17.636856 0.0000 BFGS: 108 16:35:54 -17.636856 0.0000 BFGS: 109 16:35:54 -17.636856 0.0000 Minimization converged after 109 steps. Maximum force component: 1.1208791781455035e-08 eV/Angstrom Maximum stress component: 8.955180279920543e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co'] basis = [[0.00000000e+00 3.33333333e-01 2.50000000e-01] [1.01566279e-36 6.66666667e-01 7.50000000e-01] [5.00000000e-01 8.33333333e-01 2.50000000e-01] [5.00000000e-01 1.66666667e-01 7.50000000e-01]] cellpar = Cell([[2.5023088960470634, -1.5300151481694347e-36, 0.0], [-1.7709570914979692e-36, 4.334126148115226, 0.0], [0.0, 0.0, 4.075717421048244]]) forces = [[-4.57999805e-45 1.12087918e-08 0.00000000e+00] [ 4.57999805e-45 -1.12087918e-08 0.00000000e+00] [-3.85541731e-33 1.12087918e-08 0.00000000e+00] [ 4.57999805e-45 -1.12087918e-08 0.00000000e+00]] stress = [-8.95518028e-10 6.20013583e-10 1.93155490e-10 0.00000000e+00 0.00000000e+00 -2.84130595e-34] 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.