element(s): ['Cu', 'Zr'] AFLOW prototype label: A10B7_oC68_64_f2g_adef Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'y4', 'z4', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.7444', '0.73436961', '0.73651957', '0.69042391', '0.229515', '0.39415928', '0.10062714', '0.1897724', '0.30366306', '0.35551463', '0.47559269', '0.20499853', '0.14478864', '0.20513907', '0.0081344611'] model name: EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr'] representative atom coordinates = [[0. 0.39415928 0.10062714] [0.85551463 0.97559269 0.20499853] [0.64478864 0.70513907 0.00813446] [0. 0. 0. ] [0.69042391 0. 0. ] [0.25 0.229515 0.25 ] [0. 0.1897724 0.30366306]] spacegroup = 64 cell = [[12.7444, 0, 0], [0, 9.3591, 0], [0, 0, 9.3865]] ========================================= Step Time Energy fmax BFGS: 0 14:44:19 -319.474868 0.6812 BFGS: 1 14:44:20 -319.570867 0.6229 BFGS: 2 14:44:20 -319.917950 0.3015 BFGS: 3 14:44:20 -320.029125 0.2092 BFGS: 4 14:44:20 -320.043469 0.1963 BFGS: 5 14:44:20 -320.161679 0.1269 BFGS: 6 14:44:20 -320.165999 0.1241 BFGS: 7 14:44:20 -320.173532 0.1181 BFGS: 8 14:44:20 -320.179876 0.1113 BFGS: 9 14:44:21 -320.182566 0.1079 BFGS: 10 14:44:21 -320.184009 0.1060 BFGS: 11 14:44:21 -320.186281 0.1024 BFGS: 12 14:44:21 -320.189745 0.0952 BFGS: 13 14:44:21 -320.193258 0.0857 BFGS: 14 14:44:21 -320.195335 0.0787 BFGS: 15 14:44:21 -320.196428 0.0753 BFGS: 16 14:44:21 -320.197639 0.0720 BFGS: 17 14:44:21 -320.199727 0.0656 BFGS: 18 14:44:21 -320.202315 0.0664 BFGS: 19 14:44:21 -320.204408 0.0709 BFGS: 20 14:44:22 -320.205744 0.0735 BFGS: 21 14:44:22 -320.207211 0.0759 BFGS: 22 14:44:22 -320.209621 0.0798 BFGS: 23 14:44:22 -320.212744 0.0857 BFGS: 24 14:44:22 -320.215292 0.0908 BFGS: 25 14:44:22 -320.216585 0.0927 BFGS: 26 14:44:22 -320.217385 0.0924 BFGS: 27 14:44:22 -320.218460 0.0907 BFGS: 28 14:44:22 -320.219890 0.0877 BFGS: 29 14:44:23 -320.221190 0.0845 BFGS: 30 14:44:23 -320.222126 0.0822 BFGS: 31 14:44:23 -320.223109 0.0800 BFGS: 32 14:44:23 -320.224726 0.0762 BFGS: 33 14:44:23 -320.226956 0.0703 BFGS: 34 14:44:23 -320.229245 0.0638 BFGS: 35 14:44:23 -320.231496 0.0567 BFGS: 36 14:44:23 -320.233550 0.0490 BFGS: 37 14:44:24 -320.235412 0.0501 BFGS: 38 14:44:24 -320.237289 0.0485 BFGS: 39 14:44:24 -320.239328 0.0421 BFGS: 40 14:44:24 -320.241486 0.0348 BFGS: 41 14:44:24 -320.243527 0.0248 BFGS: 42 14:44:24 -320.244720 0.0158 BFGS: 43 14:44:24 -320.244958 0.0134 BFGS: 44 14:44:24 -320.245167 0.0129 BFGS: 45 14:44:24 -320.245312 0.0111 BFGS: 46 14:44:24 -320.245534 0.0073 BFGS: 47 14:44:24 -320.245643 0.0089 BFGS: 48 14:44:24 -320.245674 0.0100 BFGS: 49 14:44:24 -320.245683 0.0102 BFGS: 50 14:44:24 -320.245700 0.0103 BFGS: 51 14:44:25 -320.245730 0.0101 BFGS: 52 14:44:25 -320.245772 0.0094 BFGS: 53 14:44:25 -320.245804 0.0083 BFGS: 54 14:44:25 -320.245816 0.0076 BFGS: 55 14:44:25 -320.245823 0.0073 BFGS: 56 14:44:25 -320.245833 0.0069 BFGS: 57 14:44:25 -320.245851 0.0064 BFGS: 58 14:44:25 -320.245873 0.0061 BFGS: 59 14:44:25 -320.245892 0.0057 BFGS: 60 14:44:25 -320.245905 0.0052 BFGS: 61 14:44:25 -320.245917 0.0048 BFGS: 62 14:44:25 -320.245935 0.0044 BFGS: 63 14:44:25 -320.245954 0.0040 BFGS: 64 14:44:25 -320.245969 0.0038 BFGS: 65 14:44:25 -320.245978 0.0037 BFGS: 66 14:44:26 -320.245989 0.0037 BFGS: 67 14:44:26 -320.246012 0.0037 BFGS: 68 14:44:26 -320.246053 0.0036 BFGS: 69 14:44:26 -320.246103 0.0036 BFGS: 70 14:44:26 -320.246132 0.0022 BFGS: 71 14:44:26 -320.246138 0.0006 BFGS: 72 14:44:26 -320.246138 0.0004 BFGS: 73 14:44:26 -320.246138 0.0004 BFGS: 74 14:44:26 -320.246139 0.0003 BFGS: 75 14:44:26 -320.246139 0.0001 BFGS: 76 14:44:26 -320.246139 0.0001 BFGS: 77 14:44:26 -320.246139 0.0000 BFGS: 78 14:44:26 -320.246139 0.0000 BFGS: 79 14:44:26 -320.246139 0.0000 BFGS: 80 14:44:26 -320.246139 0.0000 Minimization converged after 80 steps. Maximum force component: 2.2619986603504525e-09 eV/Angstrom Maximum stress component: 9.340874461861836e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[0.00000000e+00 3.95666906e-01 1.03752661e-01] [0.00000000e+00 1.04333094e-01 6.03752661e-01] [0.00000000e+00 8.95666906e-01 3.96247339e-01] [4.25602423e-36 6.04333094e-01 8.96247339e-01] [5.00000000e-01 8.95666906e-01 1.03752661e-01] [5.00000000e-01 6.04333094e-01 6.03752661e-01] [5.00000000e-01 3.95666906e-01 3.96247339e-01] [5.00000000e-01 1.04333094e-01 8.96247339e-01] [8.57370294e-01 9.85127654e-01 2.07193408e-01] [1.42629706e-01 5.14872346e-01 7.07193408e-01] [1.42629706e-01 4.85127654e-01 2.92806592e-01] [8.57370294e-01 1.48723464e-02 7.92806592e-01] [3.57370294e-01 4.85127654e-01 2.07193408e-01] [6.42629706e-01 1.48723464e-02 7.07193408e-01] [6.42629706e-01 9.85127654e-01 2.92806592e-01] [3.57370294e-01 5.14872346e-01 7.92806592e-01] [1.42629706e-01 1.48723464e-02 7.92806592e-01] [8.57370294e-01 4.85127654e-01 2.92806592e-01] [8.57370294e-01 5.14872346e-01 7.07193408e-01] [1.42629706e-01 9.85127654e-01 2.07193408e-01] [6.42629706e-01 5.14872346e-01 7.92806592e-01] [3.57370294e-01 9.85127654e-01 2.92806592e-01] [3.57370294e-01 1.48723464e-02 7.07193408e-01] [6.42629706e-01 4.85127654e-01 2.07193408e-01] [6.42211147e-01 7.07251057e-01 1.20377632e-02] [3.57788853e-01 7.92748943e-01 5.12037763e-01] [3.57788853e-01 2.07251057e-01 4.87962237e-01] [6.42211147e-01 2.92748943e-01 9.87962237e-01] [1.42211147e-01 2.07251057e-01 1.20377632e-02] [8.57788853e-01 2.92748943e-01 5.12037763e-01] [8.57788853e-01 7.07251057e-01 4.87962237e-01] [1.42211147e-01 7.92748943e-01 9.87962237e-01] [3.57788853e-01 2.92748943e-01 9.87962237e-01] [6.42211147e-01 2.07251057e-01 4.87962237e-01] [6.42211147e-01 7.92748943e-01 5.12037763e-01] [3.57788853e-01 7.07251057e-01 1.20377632e-02] [8.57788853e-01 7.92748943e-01 9.87962237e-01] [1.42211147e-01 7.07251057e-01 4.87962237e-01] [1.42211147e-01 2.92748943e-01 5.12037763e-01] [8.57788853e-01 2.07251057e-01 1.20377632e-02] [3.59416457e-69 9.48999818e-17 1.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [5.00000000e-01 9.48999818e-17 5.00000000e-01] [6.90614314e-01 9.48999818e-17 1.00000000e+00] [3.09385686e-01 5.00000000e-01 5.00000000e-01] [1.90614314e-01 5.00000000e-01 1.00000000e+00] [8.09385686e-01 9.48999818e-17 5.00000000e-01] [3.09385686e-01 9.48999818e-17 1.00000000e+00] [6.90614314e-01 5.00000000e-01 5.00000000e-01] [8.09385686e-01 5.00000000e-01 1.00000000e+00] [1.90614314e-01 9.48999818e-17 5.00000000e-01] [2.50000000e-01 2.44778591e-01 2.50000000e-01] [7.50000000e-01 2.55221409e-01 7.50000000e-01] [7.50000000e-01 7.44778591e-01 2.50000000e-01] [2.50000000e-01 7.55221409e-01 7.50000000e-01] [7.50000000e-01 7.55221409e-01 7.50000000e-01] [2.50000000e-01 7.44778591e-01 2.50000000e-01] [2.50000000e-01 2.55221409e-01 7.50000000e-01] [7.50000000e-01 2.44778591e-01 2.50000000e-01] [1.45091474e-37 1.94719054e-01 3.03670005e-01] [2.32224706e-37 3.05280946e-01 8.03670005e-01] [9.51544884e-38 6.94719054e-01 1.96329995e-01] [0.00000000e+00 8.05280946e-01 6.96329995e-01] [5.00000000e-01 6.94719054e-01 3.03670005e-01] [5.00000000e-01 8.05280946e-01 8.03670005e-01] [5.00000000e-01 1.94719054e-01 1.96329995e-01] [5.00000000e-01 3.05280946e-01 6.96329995e-01]] cellpar = Cell([[12.900098467050107, -1.5539164720474234e-36, 0.0], [4.3937643036682874e-37, 9.303849453411788, 0.0], [0.0, 0.0, 9.296615802704034]]) forces = [[-8.27765841e-47 -1.75280425e-09 6.86296680e-10] [ 8.27765841e-47 1.75280425e-09 6.86296680e-10] [-8.27765841e-47 -1.75280425e-09 -6.86296680e-10] [ 8.27765841e-47 1.75280425e-09 -6.86296680e-10] [-8.27765841e-47 -1.75280425e-09 6.86296680e-10] [ 8.27765841e-47 1.75280425e-09 6.86296680e-10] [-8.27765841e-47 -1.75280425e-09 -6.86296680e-10] [ 8.27765841e-47 1.75280425e-09 -6.86296680e-10] [ 1.42606966e-10 7.49036034e-10 -2.26199866e-09] [-1.42606966e-10 -7.49036034e-10 -2.26199866e-09] [-1.42606966e-10 7.49036034e-10 2.26199866e-09] [ 1.42606966e-10 -7.49036034e-10 2.26199866e-09] [ 1.42606966e-10 7.49036034e-10 -2.26199866e-09] [-1.42606966e-10 -7.49036034e-10 -2.26199866e-09] [-1.42606966e-10 7.49036034e-10 2.26199866e-09] [ 1.42606966e-10 -7.49036034e-10 2.26199866e-09] [-1.42606966e-10 -7.49036034e-10 2.26199866e-09] [ 1.42606966e-10 7.49036034e-10 2.26199866e-09] [ 1.42606966e-10 -7.49036034e-10 -2.26199866e-09] [-1.42606966e-10 7.49036034e-10 -2.26199866e-09] [-1.42606966e-10 -7.49036034e-10 2.26199866e-09] [ 1.42606966e-10 7.49036034e-10 2.26199866e-09] [ 1.42606966e-10 -7.49036034e-10 -2.26199866e-09] [-1.42606966e-10 7.49036034e-10 -2.26199866e-09] [-5.68200294e-10 3.12964093e-10 2.84775700e-10] [ 5.68200294e-10 -3.12964093e-10 2.84775700e-10] [ 5.68200294e-10 3.12964093e-10 -2.84775700e-10] [-5.68200294e-10 -3.12964093e-10 -2.84775700e-10] [-5.68200294e-10 3.12964093e-10 2.84775700e-10] [ 5.68200294e-10 -3.12964093e-10 2.84775700e-10] [ 5.68200294e-10 3.12964093e-10 -2.84775700e-10] [-5.68200294e-10 -3.12964093e-10 -2.84775700e-10] [ 5.68200294e-10 -3.12964093e-10 -2.84775700e-10] [-5.68200294e-10 3.12964093e-10 -2.84775700e-10] [-5.68200294e-10 -3.12964093e-10 2.84775700e-10] [ 5.68200294e-10 3.12964093e-10 2.84775700e-10] [ 5.68200294e-10 -3.12964093e-10 -2.84775700e-10] [-5.68200294e-10 3.12964093e-10 -2.84775700e-10] [-5.68200294e-10 -3.12964093e-10 2.84775700e-10] [ 5.68200294e-10 3.12964093e-10 2.84775700e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.72667186e-10 4.48906402e-47 0.00000000e+00] [ 3.72667186e-10 -4.48906402e-47 -1.14589637e-31] [-3.72667186e-10 4.48906402e-47 0.00000000e+00] [ 3.72667186e-10 -4.48906402e-47 -1.14589637e-31] [ 3.72667186e-10 -4.48906402e-47 0.00000000e+00] [-3.72667186e-10 4.48906402e-47 1.14589637e-31] [ 3.72667186e-10 -4.48906402e-47 0.00000000e+00] [-3.72667186e-10 4.48906402e-47 1.14589637e-31] [-1.95026144e-47 -4.12970237e-10 0.00000000e+00] [ 4.77017970e-31 4.12970237e-10 0.00000000e+00] [ 4.77017970e-31 -4.12970237e-10 -2.29179274e-31] [ 6.36023960e-31 4.12970237e-10 2.29179274e-31] [ 1.59005990e-31 4.12970237e-10 0.00000000e+00] [ 3.18011980e-31 -4.12970237e-10 0.00000000e+00] [-3.97514975e-31 4.12970237e-10 -4.58358547e-31] [-1.95026144e-47 -4.12970237e-10 -2.29179274e-31] [ 1.14910732e-47 2.43324875e-10 1.08619591e-09] [-1.14910732e-47 -2.43324875e-10 1.08619591e-09] [-7.95029950e-32 2.43324875e-10 -1.08619591e-09] [-1.14910732e-47 -2.43324875e-10 -1.08619591e-09] [ 1.14910732e-47 2.43324875e-10 1.08619591e-09] [-1.14910732e-47 -2.43324875e-10 1.08619591e-09] [-3.97514975e-32 2.43324875e-10 -1.08619591e-09] [-1.98757487e-32 -2.43324875e-10 -1.08619591e-09]] stress = [ 2.55638405e-11 -9.34087446e-11 9.07496957e-11 0.00000000e+00 0.00000000e+00 -3.50182616e-48] energy per atom = -4.7095020415931375 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0