element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 16:14:26 -109.732881 2.6464 BFGS: 1 16:14:26 -109.764207 2.5998 BFGS: 2 16:14:26 -109.906966 0.6308 BFGS: 3 16:14:26 -109.922614 0.5921 BFGS: 4 16:14:26 -109.962442 0.4884 BFGS: 5 16:14:26 -110.005590 0.5953 BFGS: 6 16:14:26 -110.040716 0.5300 BFGS: 7 16:14:26 -110.064623 0.3098 BFGS: 8 16:14:26 -110.072505 0.1088 BFGS: 9 16:14:26 -110.072918 0.0417 BFGS: 10 16:14:26 -110.073074 0.0380 BFGS: 11 16:14:26 -110.073157 0.0354 BFGS: 12 16:14:26 -110.073285 0.0319 BFGS: 13 16:14:26 -110.073567 0.0393 BFGS: 14 16:14:26 -110.073801 0.0320 BFGS: 15 16:14:26 -110.073891 0.0110 BFGS: 16 16:14:26 -110.073901 0.0016 BFGS: 17 16:14:26 -110.073902 0.0012 BFGS: 18 16:14:26 -110.073902 0.0012 BFGS: 19 16:14:26 -110.073902 0.0011 BFGS: 20 16:14:26 -110.073902 0.0012 BFGS: 21 16:14:26 -110.073902 0.0011 BFGS: 22 16:14:26 -110.073902 0.0004 BFGS: 23 16:14:26 -110.073902 0.0001 BFGS: 24 16:14:26 -110.073902 0.0001 BFGS: 25 16:14:26 -110.073902 0.0001 BFGS: 26 16:14:27 -110.073902 0.0001 BFGS: 27 16:14:27 -110.073902 0.0001 BFGS: 28 16:14:27 -110.073902 0.0001 BFGS: 29 16:14:27 -110.073902 0.0000 BFGS: 30 16:14:27 -110.073902 0.0000 BFGS: 31 16:14:27 -110.073902 0.0000 BFGS: 32 16:14:27 -110.073902 0.0000 BFGS: 33 16:14:27 -110.073902 0.0000 BFGS: 34 16:14:27 -110.073902 0.0000 BFGS: 35 16:14:27 -110.073902 0.0000 Minimization converged after 35 steps. Maximum force component: 7.0487049808054544e-09 eV/Angstrom Maximum stress component: 5.739195924962563e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.56322532e-02 0.00000000e+00 1.21690045e-01] [9.44367747e-01 0.00000000e+00 8.78309955e-01] [5.55632253e-01 5.00000000e-01 1.21690045e-01] [4.44367747e-01 5.00000000e-01 8.78309955e-01] [5.57877241e-01 0.00000000e+00 3.44794403e-01] [4.42122759e-01 1.50300493e-34 6.55205597e-01] [5.78772410e-02 5.00000000e-01 3.44794403e-01] [9.42122759e-01 5.00000000e-01 6.55205597e-01] [2.14323411e-01 0.00000000e+00 9.41254457e-01] [7.85676589e-01 0.00000000e+00 5.87455428e-02] [7.14323411e-01 5.00000000e-01 9.41254457e-01] [2.85676589e-01 5.00000000e-01 5.87455428e-02] [7.27813315e-01 0.00000000e+00 4.19954682e-01] [2.72186685e-01 0.00000000e+00 5.80045318e-01] [2.27813315e-01 5.00000000e-01 4.19954682e-01] [7.72186685e-01 5.00000000e-01 5.80045318e-01]] cellpar = Cell([[9.277027283208435, 6.741090992106626e-21, 0.054048629665433674], [6.78657607808929e-21, 2.5627726191295332, 1.7647038126699126e-18], [0.5365463423388007, 2.8793851754011206e-18, 4.176682423161853]]) forces = [[ 3.74825060e-09 -3.63728006e-27 -5.25489735e-09] [-3.74825060e-09 3.63726426e-27 5.25489735e-09] [ 3.74825060e-09 -3.63726426e-27 -5.25489735e-09] [-3.74825060e-09 3.63726426e-27 5.25489735e-09] [-4.43270587e-10 2.68026992e-27 3.88335719e-09] [ 4.43270587e-10 -2.68026992e-27 -3.88335719e-09] [-4.43270587e-10 2.68026992e-27 3.88335719e-09] [ 4.43270587e-10 -2.68026992e-27 -3.88335719e-09] [ 5.84341364e-09 -4.88157123e-27 -7.04870498e-09] [-5.84341364e-09 4.88159492e-27 7.04870498e-09] [ 5.84341364e-09 -4.88156333e-27 -7.04870498e-09] [-5.84341364e-09 4.88157912e-27 7.04870498e-09] [-3.99033695e-09 -1.21154879e-29 -3.66079389e-11] [ 3.99033695e-09 1.21154879e-29 3.66079389e-11] [-3.99033695e-09 -1.21154879e-29 -3.66079389e-11] [ 3.99033695e-09 1.21154879e-29 3.66079389e-11]] stress = [ 1.69781342e-10 6.19409529e-11 -5.73919592e-10 3.31550285e-31 -1.14713353e-10 -4.31391087e-31] energy per atom = -6.8796189035330695 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0