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 16:07:08 -78.264012 1.5089 BFGS: 1 16:07:08 -78.333816 1.4489 BFGS: 2 16:07:08 -78.466438 1.3085 BFGS: 3 16:07:08 -78.568135 1.1658 BFGS: 4 16:07:08 -78.645640 1.0220 BFGS: 5 16:07:08 -78.704492 0.8783 BFGS: 6 16:07:08 -78.749324 0.7358 BFGS: 7 16:07:08 -78.784064 0.5956 BFGS: 8 16:07:08 -78.812042 0.4590 BFGS: 9 16:07:08 -78.835962 0.3273 BFGS: 10 16:07:08 -78.857794 0.2354 BFGS: 11 16:07:08 -78.878618 0.2548 BFGS: 12 16:07:08 -78.898070 0.2979 BFGS: 13 16:07:08 -78.907705 0.2911 BFGS: 14 16:07:08 -78.912523 0.2569 BFGS: 15 16:07:08 -78.915249 0.2227 BFGS: 16 16:07:08 -78.918770 0.1824 BFGS: 17 16:07:08 -78.925965 0.1771 BFGS: 18 16:07:08 -78.934702 0.1875 BFGS: 19 16:07:08 -78.943183 0.1611 BFGS: 20 16:07:08 -78.950168 0.1058 BFGS: 21 16:07:08 -78.953773 0.0679 BFGS: 22 16:07:08 -78.954408 0.0626 BFGS: 23 16:07:08 -78.955114 0.0440 BFGS: 24 16:07:08 -78.955680 0.0292 BFGS: 25 16:07:08 -78.956063 0.0243 BFGS: 26 16:07:08 -78.956244 0.0196 BFGS: 27 16:07:08 -78.956328 0.0176 BFGS: 28 16:07:08 -78.956389 0.0176 BFGS: 29 16:07:08 -78.956453 0.0171 BFGS: 30 16:07:08 -78.956508 0.0126 BFGS: 31 16:07:08 -78.956542 0.0139 BFGS: 32 16:07:08 -78.956563 0.0161 BFGS: 33 16:07:08 -78.956588 0.0174 BFGS: 34 16:07:08 -78.956626 0.0176 BFGS: 35 16:07:08 -78.956672 0.0159 BFGS: 36 16:07:08 -78.956709 0.0129 BFGS: 37 16:07:08 -78.956735 0.0117 BFGS: 38 16:07:08 -78.956764 0.0106 BFGS: 39 16:07:08 -78.956807 0.0081 BFGS: 40 16:07:08 -78.956857 0.0078 BFGS: 41 16:07:09 -78.956891 0.0090 BFGS: 42 16:07:09 -78.956909 0.0078 BFGS: 43 16:07:09 -78.956923 0.0069 BFGS: 44 16:07:09 -78.956944 0.0065 BFGS: 45 16:07:09 -78.956967 0.0057 BFGS: 46 16:07:09 -78.956985 0.0064 BFGS: 47 16:07:09 -78.956999 0.0059 BFGS: 48 16:07:09 -78.957012 0.0047 BFGS: 49 16:07:09 -78.957023 0.0037 BFGS: 50 16:07:09 -78.957028 0.0034 BFGS: 51 16:07:09 -78.957030 0.0031 BFGS: 52 16:07:09 -78.957031 0.0025 BFGS: 53 16:07:09 -78.957033 0.0014 BFGS: 54 16:07:09 -78.957035 0.0015 BFGS: 55 16:07:09 -78.957036 0.0012 BFGS: 56 16:07:09 -78.957036 0.0010 BFGS: 57 16:07:09 -78.957036 0.0010 BFGS: 58 16:07:09 -78.957037 0.0009 BFGS: 59 16:07:09 -78.957037 0.0008 BFGS: 60 16:07:09 -78.957037 0.0007 BFGS: 61 16:07:09 -78.957037 0.0006 BFGS: 62 16:07:09 -78.957037 0.0006 BFGS: 63 16:07:09 -78.957037 0.0006 BFGS: 64 16:07:09 -78.957037 0.0005 BFGS: 65 16:07:09 -78.957037 0.0006 BFGS: 66 16:07:09 -78.957038 0.0006 BFGS: 67 16:07:09 -78.957038 0.0005 BFGS: 68 16:07:09 -78.957038 0.0006 BFGS: 69 16:07:09 -78.957038 0.0007 BFGS: 70 16:07:09 -78.957038 0.0007 BFGS: 71 16:07:09 -78.957039 0.0005 BFGS: 72 16:07:09 -78.957039 0.0003 BFGS: 73 16:07:09 -78.957039 0.0003 BFGS: 74 16:07:09 -78.957039 0.0003 BFGS: 75 16:07:09 -78.957039 0.0002 BFGS: 76 16:07:09 -78.957039 0.0001 BFGS: 77 16:07:09 -78.957039 0.0001 BFGS: 78 16:07:09 -78.957039 0.0001 BFGS: 79 16:07:09 -78.957039 0.0000 BFGS: 80 16:07:09 -78.957039 0.0000 BFGS: 81 16:07:09 -78.957039 0.0000 BFGS: 82 16:07:09 -78.957039 0.0000 BFGS: 83 16:07:09 -78.957039 0.0000 BFGS: 84 16:07:09 -78.957039 0.0000 BFGS: 85 16:07:09 -78.957039 0.0000 BFGS: 86 16:07:09 -78.957039 0.0000 BFGS: 87 16:07:09 -78.957039 0.0000 BFGS: 88 16:07:09 -78.957039 0.0000 BFGS: 89 16:07:09 -78.957039 0.0000 Minimization converged after 89 steps. Maximum force component: 7.319136626632305e-09 eV/Angstrom Maximum stress component: 8.518578572608862e-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 8.36311218e-35 5.46768510e-01] [3.85300140e-01 5.00000000e-01 5.46768510e-01] [3.29346073e-01 8.36311218e-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 1.95139284e-34 1.00616737e-02] [4.94828460e-01 5.00000000e-01 1.00616737e-02] [4.95453300e-01 1.83988468e-34 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([[6.479185452111195, -1.3198968056465899e-19, 0.009604965396255683], [-1.6793202297767066e-19, 8.63582495962953, -5.939748132437234e-19], [1.5722715671766403, -4.0903593384747004e-19, 5.253150575787873]]) forces = [[-1.74206618e-09 -1.55467931e-29 7.08215711e-10] [-1.74206618e-09 -1.55467931e-29 7.08215711e-10] [-2.47595910e-09 2.38725257e-28 -2.62606260e-09] [-2.47595910e-09 2.38725257e-28 -2.62606260e-09] [-2.97697935e-09 -9.37862741e-10 3.41514040e-11] [-2.97697935e-09 9.37862741e-10 3.41514040e-11] [-2.97697935e-09 -9.37862741e-10 3.41514040e-11] [-2.97697935e-09 9.37862741e-10 3.41514040e-11] [ 4.34662527e-09 -2.58296732e-29 -8.67055975e-10] [ 4.34662527e-09 -2.58296732e-29 -8.67055975e-10] [ 7.31913663e-09 -2.23507329e-28 1.04716147e-09] [ 7.31913663e-09 -2.23507329e-28 1.04716147e-09] [-7.46888927e-10 -1.99696196e-09 8.34719198e-10] [-7.46888927e-10 1.99696196e-09 8.34719198e-10] [-7.46888927e-10 -1.99696196e-09 8.34719198e-10] [-7.46888927e-10 1.99696196e-09 8.34719198e-10]] stress = [-4.38646391e-11 -1.53673352e-11 -8.51857857e-11 -2.97606282e-31 -3.12554337e-12 -3.42783511e-31] energy per atom = -4.934814936750439 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0