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 19:51:45 -24.315200 9.425621 BFGS: 1 19:51:45 -25.610557 7.870817 BFGS: 2 19:51:46 -26.683656 6.460257 BFGS: 3 19:51:46 -27.555284 5.182719 BFGS: 4 19:51:46 -28.244600 4.027776 BFGS: 5 19:51:46 -28.769261 2.985748 BFGS: 6 19:51:46 -29.145520 2.047653 BFGS: 7 19:51:46 -29.388335 1.205153 BFGS: 8 19:51:46 -29.511459 0.450520 BFGS: 9 19:51:46 -29.533164 0.038906 BFGS: 10 19:51:46 -29.533334 0.001435 BFGS: 11 19:51:46 -29.533334 0.000005 BFGS: 12 19:51:46 -29.533334 0.000000 Minimization converged after 12 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.6796567263752316e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.55249705e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 9.22181978e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.84436396e-34]] cellpar = Cell([[4.176897815763734, -3.255076036553544e-33, -5.816764245520455e-33], [-1.9268838503082332e-32, 4.176897815763735, 6.982104715809421e-18], [4.832674664462921e-33, 6.982104715809406e-18, 4.176897815763734]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-3.67965673e-11 -3.67965673e-11 -3.67965673e-11 1.61613000e-27 7.35938503e-36 -2.53116550e-52] energy per atom = -7.383333618076909 =============================================== ==== 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 19:51:48 -7.653023 22.746271 BFGS: 1 19:51:48 -10.879316 20.303801 BFGS: 2 19:51:48 -13.753674 18.051577 BFGS: 3 19:51:48 -16.303648 15.976567 BFGS: 4 19:51:48 -18.554894 14.066572 BFGS: 5 19:51:48 -20.531298 12.310172 BFGS: 6 19:51:48 -22.255090 10.696683 BFGS: 7 19:51:48 -23.746948 9.216108 BFGS: 8 19:51:48 -25.026099 7.859096 BFGS: 9 19:51:48 -26.110416 6.616903 BFGS: 10 19:51:48 -27.016501 5.481353 BFGS: 11 19:51:48 -27.759771 4.444805 BFGS: 12 19:51:48 -28.354535 3.500117 BFGS: 13 19:51:48 -28.814065 2.640619 BFGS: 14 19:51:48 -29.150668 1.860080 BFGS: 15 19:51:48 -29.375746 1.152681 BFGS: 16 19:51:48 -29.499857 0.512992 BFGS: 17 19:51:48 -29.533056 0.045490 BFGS: 18 19:51:48 -29.533334 0.002057 BFGS: 19 19:51:48 -29.533334 0.000009 BFGS: 20 19:51:48 -29.533334 0.000000 Minimization converged after 20 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.1524444207525533e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.96574912e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.37745582e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.21323675e-33]] cellpar = Cell([[4.176897815671914, 5.413594043050838e-32, 1.5078777805431858e-32], [-1.7251522645428717e-32, 4.176897815671914, -3.297360643223028e-17], [1.0115777215377106e-32, -3.297360643223028e-17, 4.176897815671914]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.15244442e-10 -1.15244442e-10 -1.15244442e-10 2.85425047e-26 -4.41563102e-34 4.53659607e-50] 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 19:51:50 -17.527927 15.607526 BFGS: 1 19:51:50 -19.717732 13.618896 BFGS: 2 19:51:50 -21.621983 11.798041 BFGS: 3 19:51:50 -23.264921 10.132756 BFGS: 4 19:51:50 -24.669018 8.611653 BFGS: 5 19:51:50 -25.855094 7.224118 BFGS: 6 19:51:50 -26.842435 5.960252 BFGS: 7 19:51:50 -27.648891 4.810833 BFGS: 8 19:51:50 -28.290977 3.767265 BFGS: 9 19:51:50 -28.783962 2.821543 BFGS: 10 19:51:50 -29.141958 1.966214 BFGS: 11 19:51:50 -29.377998 1.194336 BFGS: 12 19:51:50 -29.504108 0.499452 BFGS: 13 19:51:50 -29.533093 0.044178 BFGS: 14 19:51:50 -29.533334 0.001872 BFGS: 15 19:51:50 -29.533334 0.000007 BFGS: 16 19:51:50 -29.533334 0.000000 Minimization converged after 16 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 8.148269190723685e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.55249705e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.37745582e-34]] cellpar = Cell([[4.176897815711431, 3.2038695112031e-32, -1.963042243655307e-32], [2.8539118430189e-32, 4.176897815711431, -5.4836608372615606e-17], [4.042126143320918e-32, -5.4836608372615674e-17, 4.176897815711431]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-8.14826919e-11 -8.14826919e-11 -8.14826919e-11 1.35387872e-26 -3.31172326e-35 5.04498285e-51] energy per atom = -7.383333618076901 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0