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: EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000 ==== 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 15:13:06 -15.975415 0.198697 BFGS: 1 15:13:06 -15.977073 0.190675 BFGS: 2 15:13:06 -15.997915 0.075627 BFGS: 3 15:13:06 -15.999166 0.058885 BFGS: 4 15:13:06 -16.000264 0.006385 BFGS: 5 15:13:06 -16.000278 0.000439 BFGS: 6 15:13:06 -16.000278 0.000004 BFGS: 7 15:13:06 -16.000278 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.6977299399175374e-10 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 1.13849471e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.74076832e-35]] cellpar = Cell([[3.7004754898693086, 1.2199604872273876e-32, -1.2867562214183092e-32], [1.333173254337104e-32, 3.7004754898693086, -9.968728261721407e-20], [-2.6521831042331873e-32, -9.968728261719695e-20, 3.7004754898693086]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 1.69772994e-10 1.69772994e-10 1.69772994e-10 3.20079538e-26 -9.37635761e-36 -3.86948369e-51] energy per atom = -4.00006955026977 =============================================== ==== 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 15:13:08 -15.335723 1.097063 BFGS: 1 15:13:08 -15.388493 1.145031 BFGS: 2 15:13:08 -15.565781 1.191842 BFGS: 3 15:13:08 -15.737916 1.074241 BFGS: 4 15:13:08 -15.877625 0.752222 BFGS: 5 15:13:08 -15.961192 0.379583 BFGS: 6 15:13:08 -15.996342 0.105160 BFGS: 7 15:13:08 -16.000023 0.025195 BFGS: 8 15:13:08 -16.000275 0.002800 BFGS: 9 15:13:08 -16.000278 0.000094 BFGS: 10 15:13:08 -16.000278 0.000000 BFGS: 11 15:13:08 -16.000278 0.000000 Minimization converged after 11 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.423668059751767e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.47922129e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.16363778e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.700475489372525, 8.225962538257991e-33, -5.992186569479183e-34], [3.986812991426796e-32, 3.700475489372526, 1.793618995214026e-17], [3.5850326020625283e-34, 1.7936189952140253e-17, 3.700475489372525]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-4.42366806e-12 -4.42366806e-12 -4.42366806e-12 -2.79271334e-30 -3.75054304e-35 -2.53085441e-52] energy per atom = -4.000069550269757 =============================================== ==== 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 15:13:10 -15.900370 0.692021 BFGS: 1 15:13:10 -15.919642 0.608281 BFGS: 2 15:13:10 -15.982680 0.250540 BFGS: 3 15:13:10 -15.998802 0.065265 BFGS: 4 15:13:10 -16.000220 0.012448 BFGS: 5 15:13:10 -16.000278 0.000928 BFGS: 6 15:13:10 -16.000278 0.000015 BFGS: 7 15:13:10 -16.000278 0.000000 BFGS: 8 15:13:10 -16.000278 0.000000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.444267443024671e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.77353992e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.16363778e-34]] cellpar = Cell([[3.700475489385044, 7.31993098568308e-32, 8.234361624628819e-34], [4.9836223064621575e-33, 3.700475489385044, -2.556264837307325e-17], [-1.1649876683754436e-33, -2.556264837307325e-17, 3.700475489385044]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-3.44426744e-14 -3.44426744e-14 -3.44426744e-14 4.35569971e-33 1.31269007e-34 -9.28337288e-52] energy per atom = -4.000069550269786 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0