element(s): ['C'] AFLOW prototype label: A_hP2_191_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['2.4677', '1.6162824'] Parameter values for parameter set 1: ['2.4647', '1.3417049'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]] ========================================= Step Time Energy fmax BFGS: 0 14:43:05 -9.305770 6.5425 BFGS: 1 14:43:05 -9.898468 4.6021 BFGS: 2 14:43:05 -10.335970 2.9656 BFGS: 3 14:43:05 -10.649340 1.9935 BFGS: 4 14:43:05 -10.835103 1.9166 BFGS: 5 14:43:05 -10.947956 1.8607 BFGS: 6 14:43:05 -11.032539 1.8221 BFGS: 7 14:43:05 -11.106096 1.8000 BFGS: 8 14:43:05 -11.175988 1.7958 BFGS: 9 14:43:05 -11.245677 1.8126 BFGS: 10 14:43:05 -11.316958 1.8544 BFGS: 11 14:43:05 -11.390546 1.9260 BFGS: 12 14:43:05 -11.469621 2.0337 BFGS: 13 14:43:05 -11.557747 2.1802 BFGS: 14 14:43:05 -11.658007 2.3601 BFGS: 15 14:43:05 -11.772061 2.5539 BFGS: 16 14:43:05 -11.899199 2.7233 BFGS: 17 14:43:05 -12.035412 2.8066 BFGS: 18 14:43:05 -12.172386 2.7169 BFGS: 19 14:43:05 -12.298151 2.3382 BFGS: 20 14:43:05 -12.397501 1.5144 BFGS: 21 14:43:05 -12.450166 1.3149 BFGS: 22 14:43:05 -12.470462 1.2088 BFGS: 23 14:43:05 -12.560860 0.5921 BFGS: 24 14:43:05 -12.588053 0.2824 BFGS: 25 14:43:05 -12.590719 0.0965 BFGS: 26 14:43:05 -12.590858 0.0199 BFGS: 27 14:43:05 -12.590866 0.0003 BFGS: 28 14:43:05 -12.590866 0.0000 BFGS: 29 14:43:05 -12.590866 0.0000 BFGS: 30 14:43:05 -12.590866 0.0000 Minimization converged after 30 steps. Maximum force component: 9.130163436907128e-52 eV/Angstrom Maximum stress component: 1.6169702958544993e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00] [6.66666663e-01 3.33333337e-01 2.93951953e-35]] cellpar = Cell([[2.7305454681384718, 2.596324224328336e-17, -1.4114084830464029e-36], [-1.3652727340692359, 2.3647217415963904, -1.633160604712664e-35], [4.171667903609944e-35, 9.136026056476464e-35, 2.0495998175444754]]) forces = [[-1.85831446e-86 -4.06974134e-86 -9.13016344e-52] [ 1.85831446e-86 4.06974134e-86 9.13016344e-52]] stress = [ 1.61697030e-10 1.61697030e-10 9.61802373e-11 -2.35615266e-45 -1.80085623e-45 1.09051531e-26] energy per atom = -6.2954327517252615 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4647, 0, 0], [-1.23235, 2.1344928127075, 0], [0, 0, 3.3069]] ========================================= Step Time Energy fmax BFGS: 0 14:43:06 -10.094537 6.2498 BFGS: 1 14:43:06 -10.652684 4.2838 BFGS: 2 14:43:06 -11.051108 2.6228 BFGS: 3 14:43:06 -11.322073 1.8313 BFGS: 4 14:43:06 -11.469269 1.7880 BFGS: 5 14:43:06 -11.558709 1.7863 BFGS: 6 14:43:06 -11.632129 1.8181 BFGS: 7 14:43:06 -11.702755 1.8772 BFGS: 8 14:43:06 -11.774810 1.9588 BFGS: 9 14:43:06 -11.849019 2.0560 BFGS: 10 14:43:06 -11.927929 2.1583 BFGS: 11 14:43:06 -12.012786 2.2460 BFGS: 12 14:43:06 -12.102622 2.2886 BFGS: 13 14:43:06 -12.193603 2.2449 BFGS: 14 14:43:06 -12.280309 2.0610 BFGS: 15 14:43:06 -12.356415 1.6664 BFGS: 16 14:43:06 -12.414255 1.4707 BFGS: 17 14:43:06 -12.451718 1.2849 BFGS: 18 14:43:06 -12.488885 1.1163 BFGS: 19 14:43:06 -12.574009 0.4949 BFGS: 20 14:43:06 -12.589627 0.1520 BFGS: 21 14:43:06 -12.590855 0.0132 BFGS: 22 14:43:06 -12.590865 0.0003 BFGS: 23 14:43:06 -12.590866 0.0000 BFGS: 24 14:43:06 -12.590866 0.0000 BFGS: 25 14:43:06 -12.590866 0.0000 Minimization converged after 25 steps. Maximum force component: 2.7822765691894938e-30 eV/Angstrom Maximum stress component: 2.574220961677546e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 7.77393597e-36] [6.66666663e-01 3.33333337e-01 0.00000000e+00]] cellpar = Cell([[2.730545468077936, 2.7806226633044926e-17, 2.262449826497567e-36], [-1.365272734038968, 2.3647217415439643, 4.489559878957644e-36], [1.803841878957937e-36, 2.7250779620282453e-35, 2.0495998174901224]]) forces = [[-2.78227657e-30 2.33179567e-30 1.14127043e-52] [ 2.78227657e-30 -2.33179567e-30 -3.23720903e-66]] stress = [-2.57422096e-12 -2.57422096e-12 3.18435703e-13 3.83154010e-47 3.68053240e-48 -1.25572511e-28] energy per atom = -6.295432751725258 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0