element(s): ['Fe'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['3.7691'] Parameter values for parameter set 1: ['3.449'] Parameter values for parameter set 2: ['3.6011'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.7691, 0, 0], [0, 3.7691, 0], [0, 0, 3.7691]] ========================================= Step Time Energy fmax BFGS: 0 16:19:32 -24.315200 9.425621 BFGS: 1 16:19:32 -25.610557 7.870817 BFGS: 2 16:19:32 -26.683656 6.460257 BFGS: 3 16:19:32 -27.555284 5.182719 BFGS: 4 16:19:32 -28.244600 4.027776 BFGS: 5 16:19:32 -28.769261 2.985748 BFGS: 6 16:19:32 -29.145520 2.047653 BFGS: 7 16:19:32 -29.388335 1.205153 BFGS: 8 16:19:32 -29.511459 0.450520 BFGS: 9 16:19:32 -29.533164 0.038906 BFGS: 10 16:19:32 -29.533334 0.001435 BFGS: 11 16:19:32 -29.533334 0.000005 BFGS: 12 16:19:32 -29.533334 0.000000 Minimization converged after 12 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.679689275784026e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.53309187e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.68872791e-34]] cellpar = Cell([[4.176897815763734, -9.392112318624343e-34, -3.389388393786724e-33], [-4.566065455528944e-33, 4.176897815763734, 7.228991250092915e-18], [3.120802403283566e-34, 7.228991250092901e-18, 4.176897815763734]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-3.67968928e-11 -3.67968928e-11 -3.67968928e-11 -6.16914533e-27 1.65586163e-35 3.13077927e-51] energy per atom = -7.38333361807691 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.449, 0, 0], [0, 3.449, 0], [0, 0, 3.449]] ========================================= Step Time Energy fmax BFGS: 0 16:19:34 -7.653023 22.746271 BFGS: 1 16:19:34 -10.879316 20.303801 BFGS: 2 16:19:34 -13.753674 18.051577 BFGS: 3 16:19:35 -16.303648 15.976567 BFGS: 4 16:19:35 -18.554894 14.066572 BFGS: 5 16:19:35 -20.531298 12.310172 BFGS: 6 16:19:35 -22.255090 10.696683 BFGS: 7 16:19:35 -23.746948 9.216108 BFGS: 8 16:19:35 -25.026099 7.859096 BFGS: 9 16:19:35 -26.110416 6.616903 BFGS: 10 16:19:35 -27.016501 5.481353 BFGS: 11 16:19:35 -27.759771 4.444805 BFGS: 12 16:19:35 -28.354535 3.500117 BFGS: 13 16:19:35 -28.814065 2.640619 BFGS: 14 16:19:35 -29.150668 1.860080 BFGS: 15 16:19:35 -29.375746 1.152681 BFGS: 16 16:19:35 -29.499857 0.512992 BFGS: 17 16:19:35 -29.533056 0.045490 BFGS: 18 16:19:35 -29.533334 0.002057 BFGS: 19 16:19:35 -29.533334 0.000009 BFGS: 20 16:19:35 -29.533334 0.000000 Minimization converged after 20 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.152444576596141e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[4.176897815671914, -3.885333391983723e-33, 1.899877714212258e-32], [-5.865880260700567e-33, 4.176897815671914, 9.201400771896989e-17], [9.638878360174088e-33, 9.201400771896986e-17, 4.176897815671914]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.15244458e-10 -1.15244458e-10 -1.15244458e-10 2.29566328e-26 -3.67969252e-36 3.83152123e-52] energy per atom = -7.383333618076895 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.6011, 0, 0], [0, 3.6011, 0], [0, 0, 3.6011]] ========================================= Step Time Energy fmax BFGS: 0 16:19:37 -17.527927 15.607526 BFGS: 1 16:19:37 -19.717732 13.618896 BFGS: 2 16:19:37 -21.621983 11.798041 BFGS: 3 16:19:37 -23.264921 10.132756 BFGS: 4 16:19:37 -24.669018 8.611653 BFGS: 5 16:19:37 -25.855094 7.224118 BFGS: 6 16:19:37 -26.842435 5.960252 BFGS: 7 16:19:37 -27.648891 4.810833 BFGS: 8 16:19:37 -28.290977 3.767265 BFGS: 9 16:19:37 -28.783962 2.821543 BFGS: 10 16:19:37 -29.141958 1.966214 BFGS: 11 16:19:37 -29.377998 1.194336 BFGS: 12 16:19:37 -29.504108 0.499452 BFGS: 13 16:19:37 -29.533093 0.044178 BFGS: 14 16:19:37 -29.533334 0.001872 BFGS: 15 16:19:38 -29.533334 0.000007 BFGS: 16 16:19:38 -29.533334 0.000000 Minimization converged after 16 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.148178552284615e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 9.22181978e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.176897815711432, -1.937643368000659e-32, 3.756023916299336e-33], [-1.6872323518681557e-32, 4.176897815711432, 1.2082223924223044e-17], [-4.530381552043121e-33, 1.2082223924223044e-17, 4.176897815711432]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-8.14817855e-11 -8.14817855e-11 -8.14817855e-11 -2.52127897e-28 3.67969252e-36 4.86264688e-54] energy per atom = -7.383333618076897 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0