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 11:29:39 -79.813984 0.716064 BFGS: 1 11:29:39 -79.828855 0.704107 BFGS: 2 11:29:39 -79.895263 0.645173 BFGS: 3 11:29:39 -79.951788 0.585152 BFGS: 4 11:29:39 -79.998642 0.524217 BFGS: 5 11:29:39 -80.036173 0.462578 BFGS: 6 11:29:39 -80.064900 0.400515 BFGS: 7 11:29:39 -80.085578 0.338408 BFGS: 8 11:29:39 -80.099333 0.276857 BFGS: 9 11:29:39 -80.107996 0.271440 BFGS: 10 11:29:39 -80.114695 0.324452 BFGS: 11 11:29:39 -80.123459 0.359314 BFGS: 12 11:29:39 -80.135755 0.372175 BFGS: 13 11:29:39 -80.151587 0.356705 BFGS: 14 11:29:39 -80.167139 0.304183 BFGS: 15 11:29:39 -80.177797 0.235429 BFGS: 16 11:29:39 -80.187049 0.174722 BFGS: 17 11:29:39 -80.198964 0.170663 BFGS: 18 11:29:39 -80.211639 0.166238 BFGS: 19 11:29:39 -80.222862 0.156142 BFGS: 20 11:29:39 -80.230180 0.141806 BFGS: 21 11:29:39 -80.235056 0.118680 BFGS: 22 11:29:39 -80.238745 0.114582 BFGS: 23 11:29:39 -80.246769 0.124907 BFGS: 24 11:29:39 -80.253875 0.106737 BFGS: 25 11:29:39 -80.259890 0.075245 BFGS: 26 11:29:39 -80.262065 0.072398 BFGS: 27 11:29:39 -80.262833 0.054565 BFGS: 28 11:29:39 -80.263454 0.031728 BFGS: 29 11:29:39 -80.264060 0.030229 BFGS: 30 11:29:39 -80.264397 0.023351 BFGS: 31 11:29:39 -80.264528 0.019022 BFGS: 32 11:29:39 -80.264636 0.018176 BFGS: 33 11:29:39 -80.264760 0.018733 BFGS: 34 11:29:40 -80.264914 0.017637 BFGS: 35 11:29:40 -80.265048 0.022133 BFGS: 36 11:29:40 -80.265135 0.023880 BFGS: 37 11:29:40 -80.265228 0.022146 BFGS: 38 11:29:40 -80.265387 0.019983 BFGS: 39 11:29:41 -80.265629 0.025396 BFGS: 40 11:29:41 -80.265888 0.026016 BFGS: 41 11:29:41 -80.266071 0.020663 BFGS: 42 11:29:41 -80.266200 0.024063 BFGS: 43 11:29:41 -80.266343 0.021525 BFGS: 44 11:29:41 -80.266510 0.019112 BFGS: 45 11:29:41 -80.266630 0.017939 BFGS: 46 11:29:41 -80.266681 0.016250 BFGS: 47 11:29:41 -80.266713 0.016388 BFGS: 48 11:29:41 -80.266771 0.016821 BFGS: 49 11:29:41 -80.266883 0.016782 BFGS: 50 11:29:42 -80.267059 0.017136 BFGS: 51 11:29:42 -80.267238 0.018433 BFGS: 52 11:29:42 -80.267355 0.017466 BFGS: 53 11:29:42 -80.267436 0.020034 BFGS: 54 11:29:42 -80.267541 0.020131 BFGS: 55 11:29:42 -80.267695 0.016316 BFGS: 56 11:29:42 -80.267836 0.011411 BFGS: 57 11:29:42 -80.267901 0.008954 BFGS: 58 11:29:42 -80.267921 0.008269 BFGS: 59 11:29:42 -80.267936 0.007635 BFGS: 60 11:29:42 -80.267966 0.006639 BFGS: 61 11:29:43 -80.268003 0.006094 BFGS: 62 11:29:43 -80.268028 0.004486 BFGS: 63 11:29:43 -80.268034 0.002192 BFGS: 64 11:29:43 -80.268035 0.002537 BFGS: 65 11:29:43 -80.268036 0.002663 BFGS: 66 11:29:43 -80.268037 0.002788 BFGS: 67 11:29:43 -80.268039 0.002729 BFGS: 68 11:29:43 -80.268041 0.002407 BFGS: 69 11:29:43 -80.268043 0.002040 BFGS: 70 11:29:43 -80.268043 0.001833 BFGS: 71 11:29:43 -80.268044 0.001585 BFGS: 72 11:29:43 -80.268046 0.001604 BFGS: 73 11:29:43 -80.268048 0.001772 BFGS: 74 11:29:43 -80.268049 0.002625 BFGS: 75 11:29:43 -80.268050 0.003022 BFGS: 76 11:29:43 -80.268051 0.003136 BFGS: 77 11:29:43 -80.268053 0.002961 BFGS: 78 11:29:44 -80.268057 0.002657 BFGS: 79 11:29:44 -80.268061 0.001802 BFGS: 80 11:29:44 -80.268063 0.000939 BFGS: 81 11:29:44 -80.268064 0.000689 BFGS: 82 11:29:44 -80.268064 0.000640 BFGS: 83 11:29:44 -80.268064 0.000533 BFGS: 84 11:29:44 -80.268064 0.000311 BFGS: 85 11:29:44 -80.268064 0.000180 BFGS: 86 11:29:44 -80.268064 0.000076 BFGS: 87 11:29:44 -80.268064 0.000053 BFGS: 88 11:29:44 -80.268064 0.000050 BFGS: 89 11:29:44 -80.268064 0.000041 BFGS: 90 11:29:44 -80.268064 0.000023 BFGS: 91 11:29:44 -80.268064 0.000011 BFGS: 92 11:29:44 -80.268064 0.000003 BFGS: 93 11:29:44 -80.268064 0.000000 BFGS: 94 11:29:44 -80.268064 0.000000 BFGS: 95 11:29:44 -80.268064 0.000000 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