element(s): ['Co', 'Fe'] AFLOW prototype label: A3B13_tP16_123_abc_defr Parameter names: ['a', 'c/a', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8815', '1.0369974', '0.24406433', '0.24609539'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0.5 0.5 0. ] [0.5 0.5 0.5 ] [0. 0.5 0.5 ] [0. 0.5 0. ] [0.24406433 0.24406433 0.24609539]] spacegroup = 123 cell = [[5.8815, 0, 0], [0, 5.8815, 0], [0, 0, 6.0991]] ========================================= Step Time Energy fmax BFGS: 0 14:52:53 -67.310673 1.519241 BFGS: 1 14:52:53 -67.409935 1.492860 BFGS: 2 14:52:53 -67.621613 1.430324 BFGS: 3 14:52:53 -67.812956 1.363327 BFGS: 4 14:52:53 -67.985630 1.291586 BFGS: 5 14:52:53 -68.140903 1.214400 BFGS: 6 14:52:53 -68.279825 1.132035 BFGS: 7 14:52:53 -68.403383 1.044801 BFGS: 8 14:52:53 -68.512494 0.953023 BFGS: 9 14:52:53 -68.607987 0.857035 BFGS: 10 14:52:53 -68.690610 0.757178 BFGS: 11 14:52:53 -68.761021 0.653803 BFGS: 12 14:52:53 -68.819802 0.547278 BFGS: 13 14:52:53 -68.867461 0.438000 BFGS: 14 14:52:53 -68.904451 0.326442 BFGS: 15 14:52:53 -68.931209 0.263406 BFGS: 16 14:52:53 -68.948271 0.200132 BFGS: 17 14:52:53 -68.955591 0.127191 BFGS: 18 14:52:53 -68.961001 0.114694 BFGS: 19 14:52:53 -68.963853 0.083983 BFGS: 20 14:52:53 -68.964513 0.096553 BFGS: 21 14:52:53 -68.965030 0.110325 BFGS: 22 14:52:53 -68.966326 0.129768 BFGS: 23 14:52:53 -68.969164 0.148944 BFGS: 24 14:52:53 -68.974276 0.151919 BFGS: 25 14:52:53 -68.978577 0.132693 BFGS: 26 14:52:54 -68.982403 0.100684 BFGS: 27 14:52:54 -68.985350 0.059186 BFGS: 28 14:52:54 -68.986786 0.009704 BFGS: 29 14:52:54 -68.986833 0.002177 BFGS: 30 14:52:54 -68.986837 0.000869 BFGS: 31 14:52:54 -68.986838 0.000690 BFGS: 32 14:52:54 -68.986838 0.000533 BFGS: 33 14:52:54 -68.986838 0.000149 BFGS: 34 14:52:54 -68.986838 0.000044 BFGS: 35 14:52:54 -68.986838 0.000006 BFGS: 36 14:52:54 -68.986838 0.000001 BFGS: 37 14:52:54 -68.986838 0.000000 BFGS: 38 14:52:54 -68.986838 0.000000 Minimization converged after 38 steps. Maximum force component: 1.619201039743439e-10 eV/Angstrom Maximum stress component: 2.8863879183390163e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 4.05115390e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.05115390e-34 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.46408995e-53 3.84317810e-48] [2.50019048e-01 2.50019048e-01 2.50039840e-01] [7.49980952e-01 7.49980952e-01 2.50039840e-01] [7.49980952e-01 2.50019048e-01 2.50039840e-01] [2.50019048e-01 7.49980952e-01 2.50039840e-01] [7.49980952e-01 2.50019048e-01 7.49960160e-01] [2.50019048e-01 7.49980952e-01 7.49960160e-01] [2.50019048e-01 2.50019048e-01 7.49960160e-01] [7.49980952e-01 7.49980952e-01 7.49960160e-01]] cellpar = Cell([[5.704833716058636, -8.725052161037551e-37, 5.240768060057451e-32], [2.74947013773747e-37, 5.704833716058636, 1.1686143393405593e-17], [-1.6659152492537305e-32, 1.2370809807801935e-17, 5.697182887279346]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-8.43616783e-11 -8.43616783e-11 1.61920104e-10] [ 8.43616783e-11 8.43616783e-11 1.61920104e-10] [ 8.43616783e-11 -8.43616783e-11 1.61920104e-10] [-8.43616783e-11 8.43616783e-11 1.61920104e-10] [ 8.43616783e-11 -8.43616783e-11 -1.61920104e-10] [-8.43616783e-11 8.43616783e-11 -1.61920104e-10] [-8.43616783e-11 -8.43616783e-11 -1.61920104e-10] [ 8.43616783e-11 8.43616783e-11 -1.61920104e-10]] stress = [ 4.68929009e-12 4.68929009e-12 -2.88638792e-11 -2.38211401e-27 -5.68864153e-34 -4.38152490e-50] energy per atom = -4.311677360605852 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0