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: EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001 ==== 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 16:06:50 -79.813984 0.7161 BFGS: 1 16:06:50 -79.828855 0.7041 BFGS: 2 16:06:50 -79.895263 0.6452 BFGS: 3 16:06:50 -79.951788 0.5852 BFGS: 4 16:06:50 -79.998642 0.5242 BFGS: 5 16:06:50 -80.036173 0.4626 BFGS: 6 16:06:50 -80.064900 0.4005 BFGS: 7 16:06:50 -80.085578 0.3384 BFGS: 8 16:06:50 -80.099333 0.2769 BFGS: 9 16:06:50 -80.107996 0.2714 BFGS: 10 16:06:50 -80.114695 0.3245 BFGS: 11 16:06:50 -80.123459 0.3593 BFGS: 12 16:06:50 -80.135755 0.3722 BFGS: 13 16:06:50 -80.151587 0.3567 BFGS: 14 16:06:50 -80.167139 0.3042 BFGS: 15 16:06:50 -80.177797 0.2354 BFGS: 16 16:06:50 -80.187049 0.1747 BFGS: 17 16:06:50 -80.198964 0.1707 BFGS: 18 16:06:50 -80.211639 0.1662 BFGS: 19 16:06:50 -80.222862 0.1561 BFGS: 20 16:06:50 -80.230180 0.1418 BFGS: 21 16:06:50 -80.235056 0.1187 BFGS: 22 16:06:50 -80.238745 0.1146 BFGS: 23 16:06:50 -80.246769 0.1249 BFGS: 24 16:06:50 -80.253875 0.1067 BFGS: 25 16:06:50 -80.259890 0.0752 BFGS: 26 16:06:50 -80.262065 0.0724 BFGS: 27 16:06:50 -80.262833 0.0546 BFGS: 28 16:06:50 -80.263454 0.0317 BFGS: 29 16:06:50 -80.264060 0.0302 BFGS: 30 16:06:50 -80.264397 0.0234 BFGS: 31 16:06:50 -80.264528 0.0190 BFGS: 32 16:06:50 -80.264636 0.0182 BFGS: 33 16:06:50 -80.264760 0.0187 BFGS: 34 16:06:50 -80.264914 0.0176 BFGS: 35 16:06:50 -80.265048 0.0221 BFGS: 36 16:06:50 -80.265135 0.0239 BFGS: 37 16:06:50 -80.265228 0.0221 BFGS: 38 16:06:50 -80.265387 0.0200 BFGS: 39 16:06:50 -80.265629 0.0254 BFGS: 40 16:06:50 -80.265888 0.0260 BFGS: 41 16:06:50 -80.266071 0.0207 BFGS: 42 16:06:50 -80.266200 0.0241 BFGS: 43 16:06:50 -80.266343 0.0215 BFGS: 44 16:06:50 -80.266510 0.0191 BFGS: 45 16:06:50 -80.266630 0.0179 BFGS: 46 16:06:50 -80.266681 0.0162 BFGS: 47 16:06:50 -80.266713 0.0164 BFGS: 48 16:06:50 -80.266771 0.0168 BFGS: 49 16:06:50 -80.266883 0.0168 BFGS: 50 16:06:50 -80.267059 0.0171 BFGS: 51 16:06:50 -80.267238 0.0184 BFGS: 52 16:06:50 -80.267355 0.0175 BFGS: 53 16:06:50 -80.267436 0.0200 BFGS: 54 16:06:50 -80.267541 0.0201 BFGS: 55 16:06:50 -80.267695 0.0163 BFGS: 56 16:06:50 -80.267836 0.0114 BFGS: 57 16:06:50 -80.267901 0.0090 BFGS: 58 16:06:50 -80.267921 0.0083 BFGS: 59 16:06:50 -80.267936 0.0076 BFGS: 60 16:06:50 -80.267966 0.0066 BFGS: 61 16:06:50 -80.268003 0.0061 BFGS: 62 16:06:50 -80.268028 0.0045 BFGS: 63 16:06:50 -80.268034 0.0022 BFGS: 64 16:06:50 -80.268035 0.0025 BFGS: 65 16:06:50 -80.268036 0.0027 BFGS: 66 16:06:50 -80.268037 0.0028 BFGS: 67 16:06:50 -80.268039 0.0027 BFGS: 68 16:06:50 -80.268041 0.0024 BFGS: 69 16:06:50 -80.268043 0.0020 BFGS: 70 16:06:50 -80.268043 0.0018 BFGS: 71 16:06:50 -80.268044 0.0016 BFGS: 72 16:06:50 -80.268046 0.0016 BFGS: 73 16:06:50 -80.268048 0.0018 BFGS: 74 16:06:50 -80.268049 0.0026 BFGS: 75 16:06:50 -80.268050 0.0030 BFGS: 76 16:06:50 -80.268051 0.0031 BFGS: 77 16:06:50 -80.268053 0.0030 BFGS: 78 16:06:50 -80.268057 0.0027 BFGS: 79 16:06:50 -80.268061 0.0018 BFGS: 80 16:06:50 -80.268063 0.0009 BFGS: 81 16:06:50 -80.268064 0.0007 BFGS: 82 16:06:50 -80.268064 0.0006 BFGS: 83 16:06:50 -80.268064 0.0005 BFGS: 84 16:06:50 -80.268064 0.0003 BFGS: 85 16:06:50 -80.268064 0.0002 BFGS: 86 16:06:50 -80.268064 0.0001 BFGS: 87 16:06:50 -80.268064 0.0001 BFGS: 88 16:06:50 -80.268064 0.0000 BFGS: 89 16:06:50 -80.268064 0.0000 BFGS: 90 16:06:50 -80.268064 0.0000 BFGS: 91 16:06:50 -80.268064 0.0000 BFGS: 92 16:06:50 -80.268064 0.0000 BFGS: 93 16:06:50 -80.268064 0.0000 BFGS: 94 16:06:50 -80.268064 0.0000 BFGS: 95 16:06:50 -80.268064 0.0000 Minimization converged after 95 steps. Maximum force component: 1.0550880261822186e-09 eV/Angstrom Maximum stress component: 1.9734420336819694e-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 = [[8.92406144e-01 6.83268590e-35 5.43260730e-01] [3.92406144e-01 5.00000000e-01 5.43260730e-01] [3.20705073e-01 0.00000000e+00 5.24651904e-01] [8.20705073e-01 5.00000000e-01 5.24651904e-01] [2.89093283e-01 7.49735623e-01 8.32663251e-01] [2.89093283e-01 2.50264377e-01 8.32663251e-01] [7.89093283e-01 2.49735623e-01 8.32663251e-01] [7.89093283e-01 7.50264377e-01 8.32663251e-01] [3.94294633e-03 2.50531816e-34 4.35856591e-03] [5.03942946e-01 5.00000000e-01 4.35856591e-03] [5.03970212e-01 2.50531816e-34 9.65553648e-01] [3.97021205e-03 5.00000000e-01 9.65553648e-01] [6.42779534e-01 7.70487461e-01 3.83705815e-01] [6.42779534e-01 2.29512539e-01 3.83705815e-01] [1.42779534e-01 2.70487461e-01 3.83705815e-01] [1.42779534e-01 7.29512539e-01 3.83705815e-01]] cellpar = Cell([[6.297647164373288, 9.432485108019659e-20, -0.038309796925434], [1.4249885462217828e-19, 8.45610338111652, -1.07333942739318e-18], [1.4873029525345134, -7.560421751172079e-19, 4.999366355212098]]) forces = [[-1.66220993e-11 -5.35002159e-29 3.42768357e-10] [-1.66220993e-11 -5.35002159e-29 3.42768357e-10] [-3.34548871e-10 4.19030407e-29 -2.99851432e-10] [-3.34548871e-10 4.19030407e-29 -2.99851432e-10] [-6.87984282e-11 -1.05508803e-09 3.12205529e-10] [-6.87984282e-11 1.05508803e-09 3.12205529e-10] [-6.87984282e-11 -1.05508803e-09 3.12205529e-10] [-6.87984282e-11 1.05508803e-09 3.12205529e-10] [ 3.61864662e-10 -8.09312938e-29 5.53461438e-10] [ 3.61864662e-10 -8.09312938e-29 5.53461438e-10] [-5.61730226e-10 1.28015332e-28 -8.74490563e-10] [-5.61730226e-10 1.28015332e-28 -8.74490563e-10] [ 3.44316679e-10 -6.35100458e-10 -1.73149401e-10] [ 3.44316679e-10 6.35100458e-10 -1.73149401e-10] [ 3.44316679e-10 -6.35100458e-10 -1.73149401e-10] [ 3.44316679e-10 6.35100458e-10 -1.73149401e-10]] stress = [ 1.73928146e-12 1.97344203e-11 7.71629539e-12 -1.27147595e-31 1.68512247e-12 5.51299283e-31] energy per atom = -5.0167540076621036 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0