element(s): ['Cu', 'Zr'] AFLOW prototype label: AB_mC16_8_2ab_2ab Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4296', '1.2839835', '0.86047344', '73.7038', '0.12959904', '0.45200171', '0.6562937', '0.45622602', '0.0036132714', '0.0012528882', '0.50350774', '0.010389116', '0.71081887', '0.75012486', '0.17861355', '0.35028925', '0.75733369', '0.62617009'] model name: EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr'] representative atom coordinates = [[0.87040096 0. 0.54799829] [0.3437063 0. 0.54377398] [0.28918113 0.75012486 0.82138645] [0.99638673 0. 0.99874711] [0.49649226 0. 0.98961088] [0.64971075 0.75733369 0.37382991]] spacegroup = 8 cell = [[6.4296, 0, 0], [0, 8.2555, 0], [1.55243638301, 0, 5.3102257510116]] ========================================= Step Time Energy fmax BFGS: 0 12:22:22 -78.264012 1.508936 BFGS: 1 12:22:22 -78.333816 1.448923 BFGS: 2 12:22:22 -78.466438 1.308484 BFGS: 3 12:22:22 -78.568135 1.165760 BFGS: 4 12:22:22 -78.645640 1.022007 BFGS: 5 12:22:22 -78.704492 0.878308 BFGS: 6 12:22:22 -78.749324 0.735808 BFGS: 7 12:22:22 -78.784064 0.595624 BFGS: 8 12:22:22 -78.812042 0.459020 BFGS: 9 12:22:22 -78.835962 0.327319 BFGS: 10 12:22:22 -78.857794 0.235437 BFGS: 11 12:22:22 -78.878618 0.254752 BFGS: 12 12:22:22 -78.898070 0.297922 BFGS: 13 12:22:22 -78.907705 0.291132 BFGS: 14 12:22:22 -78.912523 0.256920 BFGS: 15 12:22:22 -78.915249 0.222655 BFGS: 16 12:22:22 -78.918770 0.182372 BFGS: 17 12:22:22 -78.925965 0.177064 BFGS: 18 12:22:22 -78.934702 0.187479 BFGS: 19 12:22:22 -78.943183 0.161112 BFGS: 20 12:22:22 -78.950168 0.105755 BFGS: 21 12:22:22 -78.953773 0.067939 BFGS: 22 12:22:22 -78.954408 0.062588 BFGS: 23 12:22:22 -78.955114 0.044033 BFGS: 24 12:22:22 -78.955680 0.029221 BFGS: 25 12:22:22 -78.956063 0.024263 BFGS: 26 12:22:22 -78.956244 0.019615 BFGS: 27 12:22:22 -78.956328 0.017607 BFGS: 28 12:22:22 -78.956389 0.017583 BFGS: 29 12:22:22 -78.956453 0.017069 BFGS: 30 12:22:22 -78.956508 0.012599 BFGS: 31 12:22:22 -78.956542 0.013910 BFGS: 32 12:22:22 -78.956563 0.016135 BFGS: 33 12:22:22 -78.956588 0.017409 BFGS: 34 12:22:22 -78.956626 0.017596 BFGS: 35 12:22:22 -78.956672 0.015917 BFGS: 36 12:22:22 -78.956709 0.012936 BFGS: 37 12:22:22 -78.956735 0.011697 BFGS: 38 12:22:22 -78.956764 0.010594 BFGS: 39 12:22:22 -78.956807 0.008111 BFGS: 40 12:22:22 -78.956857 0.007837 BFGS: 41 12:22:22 -78.956891 0.009030 BFGS: 42 12:22:22 -78.956909 0.007825 BFGS: 43 12:22:22 -78.956923 0.006896 BFGS: 44 12:22:22 -78.956944 0.006482 BFGS: 45 12:22:22 -78.956967 0.005700 BFGS: 46 12:22:22 -78.956985 0.006435 BFGS: 47 12:22:22 -78.956999 0.005913 BFGS: 48 12:22:22 -78.957012 0.004691 BFGS: 49 12:22:22 -78.957023 0.003718 BFGS: 50 12:22:22 -78.957028 0.003443 BFGS: 51 12:22:22 -78.957030 0.003127 BFGS: 52 12:22:22 -78.957031 0.002519 BFGS: 53 12:22:22 -78.957033 0.001404 BFGS: 54 12:22:22 -78.957035 0.001473 BFGS: 55 12:22:22 -78.957036 0.001205 BFGS: 56 12:22:22 -78.957036 0.001019 BFGS: 57 12:22:22 -78.957036 0.000971 BFGS: 58 12:22:22 -78.957037 0.000908 BFGS: 59 12:22:22 -78.957037 0.000784 BFGS: 60 12:22:22 -78.957037 0.000663 BFGS: 61 12:22:22 -78.957037 0.000614 BFGS: 62 12:22:22 -78.957037 0.000622 BFGS: 63 12:22:22 -78.957037 0.000597 BFGS: 64 12:22:22 -78.957037 0.000533 BFGS: 65 12:22:22 -78.957037 0.000604 BFGS: 66 12:22:22 -78.957038 0.000571 BFGS: 67 12:22:22 -78.957038 0.000526 BFGS: 68 12:22:22 -78.957038 0.000559 BFGS: 69 12:22:22 -78.957038 0.000691 BFGS: 70 12:22:22 -78.957038 0.000659 BFGS: 71 12:22:23 -78.957039 0.000495 BFGS: 72 12:22:23 -78.957039 0.000332 BFGS: 73 12:22:23 -78.957039 0.000308 BFGS: 74 12:22:23 -78.957039 0.000265 BFGS: 75 12:22:23 -78.957039 0.000201 BFGS: 76 12:22:23 -78.957039 0.000128 BFGS: 77 12:22:23 -78.957039 0.000078 BFGS: 78 12:22:23 -78.957039 0.000057 BFGS: 79 12:22:23 -78.957039 0.000042 BFGS: 80 12:22:23 -78.957039 0.000030 BFGS: 81 12:22:23 -78.957039 0.000014 BFGS: 82 12:22:23 -78.957039 0.000011 BFGS: 83 12:22:23 -78.957039 0.000012 BFGS: 84 12:22:23 -78.957039 0.000011 BFGS: 85 12:22:23 -78.957039 0.000007 BFGS: 86 12:22:23 -78.957039 0.000002 BFGS: 87 12:22:23 -78.957039 0.000001 BFGS: 88 12:22:23 -78.957039 0.000000 BFGS: 89 12:22:23 -78.957039 0.000000 Minimization converged after 89 steps. Maximum force component: 7.3191327503926934e-09 eV/Angstrom Maximum stress component: 8.518440695240193e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[8.85300140e-01 6.13294893e-35 5.46768510e-01] [3.85300140e-01 5.00000000e-01 5.46768510e-01] [3.29346073e-01 2.78770406e-35 5.36861695e-01] [8.29346073e-01 5.00000000e-01 5.36861695e-01] [2.89051174e-01 7.50652558e-01 8.24636793e-01] [2.89051174e-01 2.49347442e-01 8.24636793e-01] [7.89051174e-01 2.50652558e-01 8.24636793e-01] [7.89051174e-01 7.49347442e-01 8.24636793e-01] [9.94828460e-01 7.80557137e-35 1.00616737e-02] [4.94828460e-01 5.00000000e-01 1.00616737e-02] [4.95453300e-01 5.57540812e-35 9.86534764e-01] [9.95453300e-01 5.00000000e-01 9.86534764e-01] [6.50869844e-01 7.61661527e-01 3.70531375e-01] [6.50869844e-01 2.38338473e-01 3.70531375e-01] [1.50869844e-01 2.61661527e-01 3.70531375e-01] [1.50869844e-01 7.38338473e-01 3.70531375e-01]] cellpar = Cell([[6.479185452111196, 6.285225513297556e-20, 0.009604965396212896], [7.501518622420565e-20, 8.635824959629526, 8.031533724612345e-19], [1.5722715671766743, 5.063024700177643e-19, 5.25315057578787]]) forces = [[-1.74206025e-09 4.95724897e-29 7.08200618e-10] [-1.74206025e-09 4.95724897e-29 7.08200618e-10] [-2.47595354e-09 -2.69261359e-28 -2.62606284e-09] [-2.47595354e-09 -2.69261359e-28 -2.62606284e-09] [-2.97698056e-09 -9.37856508e-10 3.41634889e-11] [-2.97698056e-09 9.37856508e-10 3.41634889e-11] [-2.97698056e-09 -9.37856508e-10 3.41634889e-11] [-2.97698056e-09 9.37856508e-10 3.41634889e-11] [ 4.34663629e-09 -3.95212458e-29 -8.67032061e-10] [ 4.34663629e-09 -3.95212458e-29 -8.67032061e-10] [ 7.31913275e-09 1.67916402e-28 1.04717766e-09] [ 7.31913275e-09 1.67916402e-28 1.04717766e-09] [-7.46897126e-10 -1.99696477e-09 8.34694797e-10] [-7.46897126e-10 1.99696477e-09 8.34694797e-10] [-7.46897126e-10 -1.99696477e-09 8.34694797e-10] [-7.46897126e-10 1.99696477e-09 8.34694797e-10]] stress = [-4.38643729e-11 -1.53673390e-11 -8.51844070e-11 1.32939696e-31 -3.12556562e-12 1.53118945e-31] energy per atom = -4.934814936750422 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0