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 11:07:38 -319.474868 0.681164 BFGS: 1 11:07:39 -319.570867 0.622948 BFGS: 2 11:07:39 -319.917950 0.301465 BFGS: 3 11:07:39 -320.029125 0.209170 BFGS: 4 11:07:39 -320.043469 0.196348 BFGS: 5 11:07:39 -320.161679 0.126864 BFGS: 6 11:07:39 -320.165999 0.124137 BFGS: 7 11:07:39 -320.173532 0.118103 BFGS: 8 11:07:39 -320.179876 0.111345 BFGS: 9 11:07:40 -320.182566 0.107853 BFGS: 10 11:07:40 -320.184009 0.105985 BFGS: 11 11:07:40 -320.186281 0.102386 BFGS: 12 11:07:40 -320.189745 0.095223 BFGS: 13 11:07:40 -320.193258 0.085701 BFGS: 14 11:07:40 -320.195335 0.078727 BFGS: 15 11:07:40 -320.196428 0.075334 BFGS: 16 11:07:40 -320.197639 0.072006 BFGS: 17 11:07:40 -320.199727 0.065617 BFGS: 18 11:07:40 -320.202315 0.066422 BFGS: 19 11:07:40 -320.204408 0.070917 BFGS: 20 11:07:40 -320.205744 0.073485 BFGS: 21 11:07:40 -320.207211 0.075863 BFGS: 22 11:07:40 -320.209621 0.079833 BFGS: 23 11:07:40 -320.212744 0.085655 BFGS: 24 11:07:40 -320.215292 0.090849 BFGS: 25 11:07:40 -320.216585 0.092711 BFGS: 26 11:07:40 -320.217385 0.092374 BFGS: 27 11:07:40 -320.218460 0.090729 BFGS: 28 11:07:40 -320.219890 0.087730 BFGS: 29 11:07:40 -320.221190 0.084496 BFGS: 30 11:07:40 -320.222126 0.082179 BFGS: 31 11:07:40 -320.223109 0.080020 BFGS: 32 11:07:41 -320.224726 0.076209 BFGS: 33 11:07:41 -320.226956 0.070349 BFGS: 34 11:07:41 -320.229245 0.063829 BFGS: 35 11:07:41 -320.231496 0.056681 BFGS: 36 11:07:41 -320.233550 0.048986 BFGS: 37 11:07:41 -320.235412 0.050114 BFGS: 38 11:07:41 -320.237289 0.048520 BFGS: 39 11:07:42 -320.239328 0.042090 BFGS: 40 11:07:42 -320.241486 0.034784 BFGS: 41 11:07:42 -320.243527 0.024767 BFGS: 42 11:07:42 -320.244720 0.015846 BFGS: 43 11:07:42 -320.244958 0.013351 BFGS: 44 11:07:42 -320.245167 0.012927 BFGS: 45 11:07:42 -320.245312 0.011069 BFGS: 46 11:07:42 -320.245534 0.007310 BFGS: 47 11:07:42 -320.245643 0.008944 BFGS: 48 11:07:42 -320.245674 0.009978 BFGS: 49 11:07:42 -320.245683 0.010218 BFGS: 50 11:07:42 -320.245700 0.010319 BFGS: 51 11:07:42 -320.245730 0.010123 BFGS: 52 11:07:43 -320.245772 0.009361 BFGS: 53 11:07:43 -320.245804 0.008279 BFGS: 54 11:07:43 -320.245816 0.007605 BFGS: 55 11:07:43 -320.245823 0.007281 BFGS: 56 11:07:43 -320.245833 0.006886 BFGS: 57 11:07:43 -320.245851 0.006443 BFGS: 58 11:07:43 -320.245873 0.006142 BFGS: 59 11:07:43 -320.245892 0.005658 BFGS: 60 11:07:43 -320.245905 0.005225 BFGS: 61 11:07:43 -320.245917 0.004839 BFGS: 62 11:07:43 -320.245935 0.004377 BFGS: 63 11:07:43 -320.245954 0.003964 BFGS: 64 11:07:43 -320.245969 0.003762 BFGS: 65 11:07:43 -320.245978 0.003719 BFGS: 66 11:07:43 -320.245989 0.003665 BFGS: 67 11:07:43 -320.246012 0.003676 BFGS: 68 11:07:44 -320.246053 0.003605 BFGS: 69 11:07:44 -320.246103 0.003638 BFGS: 70 11:07:44 -320.246132 0.002153 BFGS: 71 11:07:44 -320.246138 0.000619 BFGS: 72 11:07:44 -320.246138 0.000399 BFGS: 73 11:07:44 -320.246138 0.000376 BFGS: 74 11:07:44 -320.246139 0.000286 BFGS: 75 11:07:44 -320.246139 0.000148 BFGS: 76 11:07:44 -320.246139 0.000056 BFGS: 77 11:07:44 -320.246139 0.000013 BFGS: 78 11:07:44 -320.246139 0.000002 BFGS: 79 11:07:44 -320.246139 0.000000 BFGS: 80 11:07:44 -320.246139 0.000000 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