element(s): ['Cr'] AFLOW prototype label: A_cP8_223_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.577'] Parameter values for parameter set 1: ['5.5603'] model name: EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[4.577, 0, 0], [0, 4.577, 0], [0, 0, 4.577]] ========================================= Step Time Energy fmax BFGS: 0 16:44:41 -33.099103 0.156393 BFGS: 1 16:44:41 -33.100115 0.145391 BFGS: 2 16:44:41 -33.106650 0.003154 BFGS: 3 16:44:41 -33.106653 0.000066 BFGS: 4 16:44:41 -33.106653 0.000000 BFGS: 5 16:44:41 -33.106653 0.000000 Minimization converged after 5 steps. Maximum force component: 7.552608572881025e-32 eV/Angstrom Maximum stress component: 2.4725519731183834e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [9.79578626e-40 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.595553019536721, 1.2070576330860087e-32, -6.0402154279522824e-34], [7.152999712414258e-33, 4.595553019536721, 4.17158292921256e-20], [-2.068121954625799e-33, 4.171582929212515e-20, 4.595553019536721]]) 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] [ 4.72038036e-33 -3.77630429e-32 9.44076072e-33] [ 9.44076072e-33 3.77630429e-32 3.42791530e-52] [ 3.39887616e-65 -6.85583060e-52 -7.55260857e-32] [-4.86833497e-65 -9.44076072e-33 7.55260857e-32]] stress = [-2.47255197e-14 -2.47255197e-14 -2.47255197e-14 -7.68543635e-31 -3.40456548e-34 -5.69682790e-51] energy per atom = -4.13833168052126 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[5.5603, 0, 0], [0, 5.5603, 0], [0, 0, 5.5603]] ========================================= Step Time Energy fmax BFGS: 0 16:44:43 -25.194305 2.301243 BFGS: 1 16:44:43 -25.420849 2.292813 BFGS: 2 16:44:43 -25.763803 2.279879 BFGS: 3 16:44:43 -26.104793 2.266503 BFGS: 4 16:44:43 -26.443732 2.253155 BFGS: 5 16:44:43 -26.781006 2.244766 BFGS: 6 16:44:43 -27.117417 2.241289 BFGS: 7 16:44:43 -27.453538 2.240800 BFGS: 8 16:44:43 -27.789800 2.243162 BFGS: 9 16:44:43 -28.126628 2.248351 BFGS: 10 16:44:43 -28.464425 2.255705 BFGS: 11 16:44:43 -28.803332 2.263017 BFGS: 12 16:44:43 -29.143260 2.268257 BFGS: 13 16:44:43 -29.483352 2.264750 BFGS: 14 16:44:43 -29.822222 2.252191 BFGS: 15 16:44:43 -30.158717 2.233493 BFGS: 16 16:44:43 -30.491994 2.209276 BFGS: 17 16:44:43 -30.821199 2.178420 BFGS: 18 16:44:43 -31.144278 2.124298 BFGS: 19 16:44:43 -31.456984 2.040085 BFGS: 20 16:44:43 -31.754795 1.925862 BFGS: 21 16:44:43 -32.033428 1.784983 BFGS: 22 16:44:43 -32.289001 1.618338 BFGS: 23 16:44:43 -32.517613 1.425111 BFGS: 24 16:44:43 -32.715025 1.201933 BFGS: 25 16:44:43 -32.876645 0.947805 BFGS: 26 16:44:43 -32.998005 0.667531 BFGS: 27 16:44:43 -33.075872 0.366005 BFGS: 28 16:44:43 -33.106375 0.035849 BFGS: 29 16:44:43 -33.106653 0.001765 BFGS: 30 16:44:43 -33.106653 0.000008 BFGS: 31 16:44:43 -33.106653 0.000000 Minimization converged after 31 steps. Maximum force component: 1.132891285974051e-31 eV/Angstrom Maximum stress component: 1.1587979579727148e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [1.95915725e-38 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.595553019706677, -2.095770445568938e-32, -2.912983160741564e-33], [-3.9216401849449294e-32, 4.595553019706677, -3.2231116224555566e-18], [2.3159924911702592e-33, -3.223111622455562e-18, 4.595553019706677]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.55260857e-32 6.62131967e-51 -9.44076072e-33] [ 9.51560382e-66 -1.32426393e-50 1.88815214e-32] [ 9.44076072e-33 3.77630429e-32 9.44076072e-33] [ 9.44076072e-33 -1.13289129e-31 -9.44076072e-33] [ 1.88815214e-32 -9.44076072e-33 1.88815214e-32] [-9.44076072e-33 1.88815214e-32 3.77630429e-32]] stress = [ 1.15879796e-10 1.15879796e-10 1.15879796e-10 -2.91805733e-28 1.94546599e-34 -1.45199988e-52] energy per atom = -4.138331680521255 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0