element(s): ['Cu', 'Zr'] AFLOW prototype label: AB_oC8_63_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.2227', '3.3039687', '1.2775933', '0.56865493', '0.84481719'] model name: EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Zr'] representative atom coordinates = [[0. 0.56865493 0.25 ] [0. 0.84481719 0.25 ]] spacegroup = 63 cell = [[3.2227, 0, 0], [0, 10.6477, 0], [0, 0, 4.1173]] ========================================= Step Time Energy fmax BFGS: 0 15:38:00 -39.107281 1.525129 BFGS: 1 15:38:00 -39.161226 1.422215 BFGS: 2 15:38:00 -39.260994 1.173921 BFGS: 3 15:38:00 -39.332187 0.911078 BFGS: 4 15:38:00 -39.378549 0.640431 BFGS: 5 15:38:00 -39.404355 0.370098 BFGS: 6 15:38:00 -39.415632 0.271318 BFGS: 7 15:38:00 -39.422142 0.297338 BFGS: 8 15:38:00 -39.436746 0.304918 BFGS: 9 15:38:00 -39.442854 0.257359 BFGS: 10 15:38:00 -39.445406 0.202584 BFGS: 11 15:38:00 -39.447141 0.158624 BFGS: 12 15:38:00 -39.450720 0.146890 BFGS: 13 15:38:00 -39.455655 0.194799 BFGS: 14 15:38:00 -39.460387 0.220785 BFGS: 15 15:38:00 -39.462960 0.209737 BFGS: 16 15:38:00 -39.465154 0.181866 BFGS: 17 15:38:00 -39.469120 0.167718 BFGS: 18 15:38:00 -39.474821 0.222373 BFGS: 19 15:38:00 -39.482699 0.197846 BFGS: 20 15:38:00 -39.489223 0.110223 BFGS: 21 15:38:00 -39.493511 0.114422 BFGS: 22 15:38:00 -39.497402 0.133214 BFGS: 23 15:38:00 -39.502669 0.152170 BFGS: 24 15:38:00 -39.509774 0.165246 BFGS: 25 15:38:00 -39.518488 0.178856 BFGS: 26 15:38:00 -39.527795 0.196539 BFGS: 27 15:38:00 -39.535881 0.214476 BFGS: 28 15:38:00 -39.541506 0.224456 BFGS: 29 15:38:00 -39.545797 0.213315 BFGS: 30 15:38:00 -39.553554 0.156588 BFGS: 31 15:38:00 -39.561326 0.078224 BFGS: 32 15:38:00 -39.564054 0.036086 BFGS: 33 15:38:00 -39.564537 0.006800 BFGS: 34 15:38:00 -39.564558 0.001141 BFGS: 35 15:38:00 -39.564559 0.000056 BFGS: 36 15:38:00 -39.564559 0.000003 BFGS: 37 15:38:00 -39.564559 0.000000 BFGS: 38 15:38:00 -39.564559 0.000000 BFGS: 39 15:38:00 -39.564559 0.000000 BFGS: 40 15:38:00 -39.564559 0.000000 Minimization converged after 40 steps. Maximum force component: 1.4958934091424683e-10 eV/Angstrom Maximum stress component: 8.67634067372235e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[0.00000000e+00 5.77254802e-01 2.50000000e-01] [0.00000000e+00 4.22745198e-01 7.50000000e-01] [5.00000000e-01 7.72548018e-02 2.50000000e-01] [5.00000000e-01 9.22745198e-01 7.50000000e-01] [3.18622716e-37 8.55050699e-01 2.50000000e-01] [0.00000000e+00 1.44949301e-01 7.50000000e-01] [5.00000000e-01 3.55050699e-01 2.50000000e-01] [5.00000000e-01 6.44949301e-01 7.50000000e-01]] cellpar = Cell([[3.4463327783603233, 1.0892559870072312e-36, 0.0], [-4.057947063709839e-36, 9.776361089771152, 0.0], [0.0, 0.0, 4.297586234289121]]) forces = [[-5.30991640e-33 -1.19366092e-10 1.05943680e-31] [ 5.64178617e-33 1.19366092e-10 -1.05943680e-31] [-5.30991640e-33 -1.19366092e-10 0.00000000e+00] [ 5.30991640e-33 1.19366092e-10 0.00000000e+00] [-1.59297492e-32 1.49589341e-10 -1.05943680e-31] [ 2.65495820e-33 -1.49589341e-10 1.05943680e-31] [-1.26110514e-32 1.49589341e-10 1.05943680e-31] [ 5.30991640e-33 -1.49589341e-10 -1.05943680e-31]] stress = [-7.90598194e-11 -8.67634067e-11 -8.43068545e-11 0.00000000e+00 0.00000000e+00 2.28647276e-35] energy per atom = -4.945569851289358 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0