element(s): ['Ni', '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: ['12.3561', '0.738534', '0.73816981', '0.30890687', '0.25133375', '0.1057578', '0.39604874', '0.31427782', '0.18679863', '0.64591244', '0.50712891', '0.20712817', '0.85407924', '0.79237792', '0.0063713943'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr'] representative atom coordinates = [[0. 0.1057578 0.39604874] [0.14591244 0.00712891 0.20712817] [0.35407924 0.29237792 0.00637139] [0. 0. 0. ] [0.30890687 0. 0. ] [0.25 0.25133375 0.25 ] [0. 0.31427782 0.18679863]] spacegroup = 64 cell = [[12.3561, 0, 0], [0, 9.1254, 0], [0, 0, 9.1209]] ========================================= Step Time Energy fmax BFGS: 0 15:52:14 -396.311912 0.748016 BFGS: 1 15:52:15 -396.426252 0.630114 BFGS: 2 15:52:15 -396.727836 0.297759 BFGS: 3 15:52:16 -396.773803 0.384269 BFGS: 4 15:52:16 -396.856054 0.523855 BFGS: 5 15:52:17 -397.014517 0.629499 BFGS: 6 15:52:17 -397.166595 0.590045 BFGS: 7 15:52:18 -397.310708 0.438163 BFGS: 8 15:52:18 -397.432422 0.431506 BFGS: 9 15:52:19 -397.521157 0.413160 BFGS: 10 15:52:19 -397.584310 0.334397 BFGS: 11 15:52:20 -397.667507 0.324306 BFGS: 12 15:52:20 -397.701710 0.216505 BFGS: 13 15:52:21 -397.725566 0.213774 BFGS: 14 15:52:22 -397.740379 0.211010 BFGS: 15 15:52:22 -397.761145 0.205257 BFGS: 16 15:52:23 -397.776487 0.198359 BFGS: 17 15:52:24 -397.784892 0.192307 BFGS: 18 15:52:24 -397.790970 0.186385 BFGS: 19 15:52:25 -397.800071 0.175316 BFGS: 20 15:52:26 -397.811987 0.157616 BFGS: 21 15:52:27 -397.823736 0.137562 BFGS: 22 15:52:28 -397.832913 0.121157 BFGS: 23 15:52:28 -397.839464 0.111232 BFGS: 24 15:52:29 -397.845530 0.102996 BFGS: 25 15:52:30 -397.849796 0.096666 BFGS: 26 15:52:31 -397.851927 0.092921 BFGS: 27 15:52:32 -397.853199 0.090353 BFGS: 28 15:52:32 -397.854500 0.087128 BFGS: 29 15:52:33 -397.855916 0.082781 BFGS: 30 15:52:34 -397.857432 0.077461 BFGS: 31 15:52:34 -397.859229 0.072128 BFGS: 32 15:52:35 -397.861564 0.068257 BFGS: 33 15:52:36 -397.863991 0.053124 BFGS: 34 15:52:37 -397.865502 0.045575 BFGS: 35 15:52:38 -397.866169 0.043796 BFGS: 36 15:52:38 -397.866692 0.042824 BFGS: 37 15:52:38 -397.867596 0.041519 BFGS: 38 15:52:39 -397.869026 0.041354 BFGS: 39 15:52:39 -397.870613 0.045194 BFGS: 40 15:52:40 -397.871744 0.048452 BFGS: 41 15:52:40 -397.872508 0.049901 BFGS: 42 15:52:41 -397.873423 0.050184 BFGS: 43 15:52:41 -397.874836 0.049036 BFGS: 44 15:52:41 -397.876375 0.050722 BFGS: 45 15:52:42 -397.877382 0.051515 BFGS: 46 15:52:42 -397.877937 0.050586 BFGS: 47 15:52:42 -397.878586 0.048736 BFGS: 48 15:52:43 -397.879913 0.050644 BFGS: 49 15:52:43 -397.882301 0.064310 BFGS: 50 15:52:44 -397.884569 0.060244 BFGS: 51 15:52:45 -397.886730 0.055553 BFGS: 52 15:52:45 -397.888623 0.044690 BFGS: 53 15:52:46 -397.890174 0.032106 BFGS: 54 15:52:47 -397.891620 0.047122 BFGS: 55 15:52:48 -397.893567 0.060789 BFGS: 56 15:52:48 -397.895981 0.059703 BFGS: 57 15:52:49 -397.898057 0.033534 BFGS: 58 15:52:49 -397.898517 0.012088 BFGS: 59 15:52:50 -397.898619 0.012035 BFGS: 60 15:52:50 -397.898644 0.012041 BFGS: 61 15:52:51 -397.898673 0.011946 BFGS: 62 15:52:51 -397.898691 0.011802 BFGS: 63 15:52:52 -397.898703 0.011664 BFGS: 64 15:52:53 -397.898719 0.011514 BFGS: 65 15:52:54 -397.898755 0.011370 BFGS: 66 15:52:54 -397.898827 0.010776 BFGS: 67 15:52:54 -397.898955 0.010641 BFGS: 68 15:52:55 -397.899118 0.011162 BFGS: 69 15:52:55 -397.899261 0.013172 BFGS: 70 15:52:56 -397.899365 0.012019 BFGS: 71 15:52:57 -397.899454 0.008464 BFGS: 72 15:52:58 -397.899531 0.006104 BFGS: 73 15:52:58 -397.899568 0.002963 BFGS: 74 15:52:59 -397.899576 0.000576 BFGS: 75 15:52:59 -397.899576 0.000088 BFGS: 76 15:53:00 -397.899576 0.000006 BFGS: 77 15:53:01 -397.899576 0.000001 BFGS: 78 15:53:01 -397.899576 0.000000 BFGS: 79 15:53:01 -397.899576 0.000000 BFGS: 80 15:53:02 -397.899576 0.000000 Minimization converged after 80 steps. Maximum force component: 2.5077387375059636e-09 eV/Angstrom Maximum stress component: 2.8939823942105755e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', '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 = [[2.50225683e-33 1.00029618e-01 4.09304680e-01] [0.00000000e+00 3.99970382e-01 9.09304680e-01] [4.49854414e-33 6.00029618e-01 9.06953203e-02] [0.00000000e+00 8.99970382e-01 5.90695320e-01] [5.00000000e-01 6.00029618e-01 4.09304680e-01] [5.00000000e-01 8.99970382e-01 9.09304680e-01] [5.00000000e-01 1.00029618e-01 9.06953203e-02] [5.00000000e-01 3.99970382e-01 5.90695320e-01] [1.38251562e-01 3.37051795e-02 2.16713573e-01] [8.61748438e-01 4.66294820e-01 7.16713573e-01] [8.61748438e-01 5.33705180e-01 2.83286427e-01] [1.38251562e-01 9.66294820e-01 7.83286427e-01] [6.38251562e-01 5.33705180e-01 2.16713573e-01] [3.61748438e-01 9.66294820e-01 7.16713573e-01] [3.61748438e-01 3.37051795e-02 2.83286427e-01] [6.38251562e-01 4.66294820e-01 7.83286427e-01] [8.61748438e-01 9.66294820e-01 7.83286427e-01] [1.38251562e-01 5.33705180e-01 2.83286427e-01] [1.38251562e-01 4.66294820e-01 7.16713573e-01] [8.61748438e-01 3.37051795e-02 2.16713573e-01] [3.61748438e-01 4.66294820e-01 7.83286427e-01] [6.38251562e-01 3.37051795e-02 2.83286427e-01] [6.38251562e-01 9.66294820e-01 7.16713573e-01] [3.61748438e-01 5.33705180e-01 2.16713573e-01] [3.60737015e-01 2.83263127e-01 6.38153787e-03] [6.39262985e-01 2.16736873e-01 5.06381538e-01] [6.39262985e-01 7.83263127e-01 4.93618462e-01] [3.60737015e-01 7.16736873e-01 9.93618462e-01] [8.60737015e-01 7.83263127e-01 6.38153787e-03] [1.39262985e-01 7.16736873e-01 5.06381538e-01] [1.39262985e-01 2.83263127e-01 4.93618462e-01] [8.60737015e-01 2.16736873e-01 9.93618462e-01] [6.39262985e-01 7.16736873e-01 9.93618462e-01] [3.60737015e-01 7.83263127e-01 4.93618462e-01] [3.60737015e-01 2.16736873e-01 5.06381538e-01] [6.39262985e-01 2.83263127e-01 6.38153787e-03] [1.39262985e-01 2.16736873e-01 9.93618462e-01] [8.60737015e-01 2.83263127e-01 4.93618462e-01] [8.60737015e-01 7.16736873e-01 5.06381538e-01] [1.39262985e-01 7.83263127e-01 6.38153787e-03] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [8.33718125e-54 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 9.17732762e-54 5.00000000e-01] [2.96881290e-01 0.00000000e+00 0.00000000e+00] [7.03118710e-01 5.00000000e-01 5.00000000e-01] [7.96881290e-01 5.00000000e-01 2.56496541e-37] [2.03118710e-01 0.00000000e+00 5.00000000e-01] [7.03118710e-01 0.00000000e+00 0.00000000e+00] [2.96881290e-01 5.00000000e-01 5.00000000e-01] [2.03118710e-01 5.00000000e-01 0.00000000e+00] [7.96881290e-01 3.01991128e-36 5.00000000e-01] [2.50000000e-01 2.77634332e-01 2.50000000e-01] [7.50000000e-01 2.22365668e-01 7.50000000e-01] [7.50000000e-01 7.77634332e-01 2.50000000e-01] [2.50000000e-01 7.22365668e-01 7.50000000e-01] [7.50000000e-01 7.22365668e-01 7.50000000e-01] [2.50000000e-01 7.77634332e-01 2.50000000e-01] [2.50000000e-01 2.22365668e-01 7.50000000e-01] [7.50000000e-01 2.77634332e-01 2.50000000e-01] [5.59349367e-33 3.07991812e-01 2.07587181e-01] [0.00000000e+00 1.92008188e-01 7.07587181e-01] [2.18717627e-33 8.07991812e-01 2.92412819e-01] [0.00000000e+00 6.92008188e-01 7.92412819e-01] [5.00000000e-01 8.07991812e-01 2.07587181e-01] [5.00000000e-01 6.92008188e-01 7.07587181e-01] [5.00000000e-01 3.07991812e-01 2.92412819e-01] [5.00000000e-01 1.92008188e-01 7.92412819e-01]] cellpar = Cell([[12.053197088747533, 3.5657948855567468e-37, 0.0], [8.39873441843241e-39, 9.101113166249197, 0.0], [0.0, 0.0, 9.105917600374724]]) forces = [[-1.42872319e-48 -1.54820605e-09 -2.19565828e-10] [ 3.71417811e-32 1.54820605e-09 -2.19565828e-10] [-1.42872319e-48 -1.54820605e-09 2.19565828e-10] [ 1.42872319e-48 1.54820605e-09 2.19565828e-10] [-1.42872319e-48 -1.54820605e-09 -2.19565828e-10] [ 1.42872319e-48 1.54820605e-09 -2.19565828e-10] [-1.42872319e-48 -1.54820605e-09 2.19565828e-10] [ 1.42872319e-48 1.54820605e-09 2.19565828e-10] [ 1.09418821e-09 -6.49669877e-10 3.43464371e-10] [-1.09418821e-09 6.49669877e-10 3.43464371e-10] [-1.09418821e-09 -6.49669877e-10 -3.43464371e-10] [ 1.09418821e-09 6.49669877e-10 -3.43464371e-10] [ 1.09418821e-09 -6.49669877e-10 3.43464371e-10] [-1.09418821e-09 6.49669877e-10 3.43464371e-10] [-1.09418821e-09 -6.49669877e-10 -3.43464371e-10] [ 1.09418821e-09 6.49669877e-10 -3.43464371e-10] [-1.09418821e-09 6.49669877e-10 -3.43464371e-10] [ 1.09418821e-09 -6.49669877e-10 -3.43464371e-10] [ 1.09418821e-09 6.49669877e-10 3.43464371e-10] [-1.09418821e-09 -6.49669877e-10 3.43464371e-10] [-1.09418821e-09 6.49669877e-10 -3.43464371e-10] [ 1.09418821e-09 -6.49669877e-10 -3.43464371e-10] [ 1.09418821e-09 6.49669877e-10 3.43464371e-10] [-1.09418821e-09 -6.49669877e-10 3.43464371e-10] [-1.35376046e-09 -2.52865911e-11 -1.62865721e-09] [ 1.35376046e-09 2.52865911e-11 -1.62865721e-09] [ 1.35376046e-09 -2.52865911e-11 1.62865721e-09] [-1.35376046e-09 2.52865911e-11 1.62865721e-09] [-1.35376046e-09 -2.52865911e-11 -1.62865721e-09] [ 1.35376046e-09 2.52865911e-11 -1.62865721e-09] [ 1.35376046e-09 -2.52865911e-11 1.62865721e-09] [-1.35376046e-09 2.52865911e-11 1.62865721e-09] [ 1.35376046e-09 2.52865911e-11 1.62865721e-09] [-1.35376046e-09 -2.52865911e-11 1.62865721e-09] [-1.35376046e-09 2.52865911e-11 -1.62865721e-09] [ 1.35376046e-09 -2.52865911e-11 -1.62865721e-09] [ 1.35376046e-09 2.52865911e-11 1.62865721e-09] [-1.35376046e-09 -2.52865911e-11 1.62865721e-09] [-1.35376046e-09 2.52865911e-11 -1.62865721e-09] [ 1.35376046e-09 -2.52865911e-11 -1.62865721e-09] [ 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] [ 7.09863125e-10 2.24359762e-31 0.00000000e+00] [-7.09863125e-10 -2.10004556e-47 -1.60905272e-31] [ 7.09863125e-10 2.24359762e-31 0.00000000e+00] [-7.09863125e-10 -2.10004556e-47 1.12239100e-31] [-7.09863125e-10 -2.24359762e-31 0.00000000e+00] [ 7.09863125e-10 2.10004556e-47 1.61343706e-31] [-7.09863125e-10 -2.24359762e-31 0.00000000e+00] [ 7.09863125e-10 2.10004556e-47 3.36717300e-31] [-2.97134249e-31 6.44060592e-10 0.00000000e+00] [ 5.94268498e-31 -6.44060592e-10 -1.68358650e-31] [ 5.94355192e-49 6.44060592e-10 0.00000000e+00] [ 5.94268498e-31 -6.44060592e-10 -3.36717300e-31] [ 5.94268498e-31 -6.44060592e-10 -2.24478200e-31] [-6.31410279e-31 6.44060592e-10 4.48956400e-31] [ 5.94268498e-31 -6.44060592e-10 -1.71866122e-31] [-5.94268498e-31 6.44060592e-10 4.48956400e-31] [-2.31420391e-48 -2.50773874e-09 1.14066511e-09] [ 2.31420391e-48 2.50773874e-09 1.14066511e-09] [-2.31420391e-48 -2.50773874e-09 -1.14066511e-09] [ 2.31420391e-48 2.50773874e-09 -1.14066511e-09] [-2.31420391e-48 -2.50773874e-09 1.14066511e-09] [ 2.31420391e-48 2.50773874e-09 1.14066511e-09] [-2.31420391e-48 -2.50773874e-09 -1.14066511e-09] [ 2.31420391e-48 2.50773874e-09 -1.14066511e-09]] stress = [-2.44111241e-11 2.89398239e-10 -4.93881040e-11 0.00000000e+00 0.00000000e+00 1.74792070e-49] energy per atom = -5.851464353054011 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0