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 20:40:53 -9.305770 6.542469 BFGS: 1 20:40:53 -9.898468 4.602091 BFGS: 2 20:40:54 -10.335970 2.965551 BFGS: 3 20:40:54 -10.649340 1.993466 BFGS: 4 20:40:54 -10.835103 1.916573 BFGS: 5 20:40:54 -10.947956 1.860717 BFGS: 6 20:40:55 -11.032539 1.822122 BFGS: 7 20:40:55 -11.106096 1.800030 BFGS: 8 20:40:55 -11.175988 1.795841 BFGS: 9 20:40:55 -11.245677 1.812583 BFGS: 10 20:40:55 -11.316958 1.854447 BFGS: 11 20:40:56 -11.390546 1.925966 BFGS: 12 20:40:56 -11.469621 2.033657 BFGS: 13 20:40:56 -11.557747 2.180238 BFGS: 14 20:40:56 -11.658007 2.360091 BFGS: 15 20:40:57 -11.772061 2.553903 BFGS: 16 20:40:57 -11.899199 2.723300 BFGS: 17 20:40:57 -12.035412 2.806650 BFGS: 18 20:40:57 -12.172386 2.716909 BFGS: 19 20:40:58 -12.298151 2.338174 BFGS: 20 20:40:58 -12.397501 1.514364 BFGS: 21 20:40:58 -12.450166 1.314928 BFGS: 22 20:40:58 -12.470462 1.208770 BFGS: 23 20:40:59 -12.560860 0.592149 BFGS: 24 20:40:59 -12.588053 0.282421 BFGS: 25 20:40:59 -12.590719 0.096513 BFGS: 26 20:41:00 -12.590858 0.019908 BFGS: 27 20:41:00 -12.590866 0.000253 BFGS: 28 20:41:00 -12.590866 0.000001 BFGS: 29 20:41:00 -12.590866 0.000000 BFGS: 30 20:41:01 -12.590866 0.000000 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 20:41:11 -10.094537 6.249779 BFGS: 1 20:41:12 -10.652684 4.283813 BFGS: 2 20:41:12 -11.051108 2.622772 BFGS: 3 20:41:12 -11.322073 1.831301 BFGS: 4 20:41:12 -11.469269 1.787950 BFGS: 5 20:41:13 -11.558709 1.786344 BFGS: 6 20:41:13 -11.632129 1.818055 BFGS: 7 20:41:13 -11.702755 1.877222 BFGS: 8 20:41:13 -11.774810 1.958785 BFGS: 9 20:41:14 -11.849019 2.056002 BFGS: 10 20:41:14 -11.927929 2.158308 BFGS: 11 20:41:14 -12.012786 2.245952 BFGS: 12 20:41:14 -12.102622 2.288579 BFGS: 13 20:41:15 -12.193603 2.244877 BFGS: 14 20:41:15 -12.280309 2.060963 BFGS: 15 20:41:15 -12.356415 1.666449 BFGS: 16 20:41:15 -12.414255 1.470650 BFGS: 17 20:41:16 -12.451718 1.284861 BFGS: 18 20:41:16 -12.488885 1.116258 BFGS: 19 20:41:16 -12.574009 0.494866 BFGS: 20 20:41:16 -12.589627 0.151992 BFGS: 21 20:41:17 -12.590855 0.013236 BFGS: 22 20:41:17 -12.590865 0.000302 BFGS: 23 20:41:17 -12.590866 0.000008 BFGS: 24 20:41:17 -12.590866 0.000000 BFGS: 25 20:41:18 -12.590866 0.000000 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