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_KimJungLee_2009_FeTiC__MO_110119204723_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 21:28:50 -14.776153 0.325906 BFGS: 1 21:28:51 -14.778799 0.191436 BFGS: 2 21:28:51 -14.780610 0.121693 BFGS: 3 21:28:51 -14.780856 0.120664 BFGS: 4 21:28:51 -14.785788 0.131526 BFGS: 5 21:28:51 -14.789351 0.160804 BFGS: 6 21:28:51 -14.791252 0.121084 BFGS: 7 21:28:51 -14.791648 0.051039 BFGS: 8 21:28:52 -14.791738 0.000552 BFGS: 9 21:28:52 -14.791738 0.000028 BFGS: 10 21:28:52 -14.791738 0.000000 BFGS: 11 21:28:52 -14.791738 0.000000 Minimization converged after 11 steps. Maximum force component: 5.246322631059982e-31 eV/Angstrom Maximum stress component: 2.2548412723105255e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[0.33333333 0.66666667 0. ] [0.66666666 0.33333334 0. ]] cellpar = Cell([[2.455570719601525, -3.24323480191128e-18, 1.973596141760436e-37], [-1.2277853598007624, 2.1265866239641547, -2.6843009021490237e-37], [-6.8357525055253985e-37, 4.607818352789295e-36, 3.668358473966612]]) forces = [[-5.24632263e-31 3.49496052e-31 -7.00636315e-68] [ 5.24632263e-31 -3.49496052e-31 7.00636315e-68]] stress = [-2.25484127e-13 -2.25484127e-13 1.96557534e-13 1.50105577e-48 3.58616756e-49 -1.26386361e-29] energy per atom = -7.3958690866959405 =============================================== ==== 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 21:29:02 -14.760764 0.323753 BFGS: 1 21:29:02 -14.762654 0.315289 BFGS: 2 21:29:02 -14.772470 0.286719 BFGS: 3 21:29:02 -14.776420 0.328733 BFGS: 4 21:29:02 -14.784546 0.278643 BFGS: 5 21:29:02 -14.790104 0.142881 BFGS: 6 21:29:03 -14.791702 0.017019 BFGS: 7 21:29:03 -14.791737 0.001240 BFGS: 8 21:29:03 -14.791738 0.001319 BFGS: 9 21:29:03 -14.791738 0.000405 BFGS: 10 21:29:03 -14.791738 0.000039 BFGS: 11 21:29:03 -14.791738 0.000001 BFGS: 12 21:29:03 -14.791738 0.000000 BFGS: 13 21:29:04 -14.791738 0.000000 Minimization converged after 13 steps. Maximum force component: 1.937103740633773e-30 eV/Angstrom Maximum stress component: 2.0625195836336081e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 1.25079946e-37] [6.66666663e-01 3.33333337e-01 5.21527731e-36]] cellpar = Cell([[2.4555707195187506, -4.539616170116403e-18, -4.657466864418395e-37], [-1.2277853597593753, 2.1265866238924716, -6.35805361444737e-37], [-1.8066140046041952e-36, -7.29976174643038e-36, 3.6683584740979187]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.93710374e-30 -1.11838737e-30 8.94350935e-68]] stress = [-2.06251958e-10 -2.06251958e-10 4.19160783e-12 -4.13591695e-46 -1.02470827e-46 -3.02365118e-26] energy per atom = -7.395869086695936 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0