element(s): ['Co'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8267', '0.53601006', '0.39891892', '0.46202824', '0.13579192', '0.73936315', '0.062161054', '0.17883161', '0.25183335'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_Co__MO_924630542818_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Co'] representative atom coordinates = [[0.39891892 0.39891892 0. ] [0.46202824 0.13579192 0. ] [0.73936315 0.06216105 0. ] [0.17883161 0.17883161 0.25183335]] spacegroup = 136 cell = [[8.8267, 0, 0], [0, 8.8267, 0], [0, 0, 4.7312]] ========================================= Step Time Energy fmax BFGS: 0 17:36:19 -116.197368 1.2676 BFGS: 1 17:36:19 -116.291343 1.2522 BFGS: 2 17:36:19 -116.517306 1.2050 BFGS: 3 17:36:19 -116.707728 1.1534 BFGS: 4 17:36:19 -116.871377 1.0988 BFGS: 5 17:36:19 -117.015560 1.0430 BFGS: 6 17:36:19 -117.146056 0.9863 BFGS: 7 17:36:19 -117.267208 0.9299 BFGS: 8 17:36:19 -117.382065 0.8740 BFGS: 9 17:36:19 -117.492598 0.8281 BFGS: 10 17:36:19 -117.600492 0.7811 BFGS: 11 17:36:19 -117.705216 0.7322 BFGS: 12 17:36:19 -117.807335 0.6812 BFGS: 13 17:36:19 -117.906633 0.6280 BFGS: 14 17:36:19 -118.002649 0.5757 BFGS: 15 17:36:19 -118.094737 0.5634 BFGS: 16 17:36:19 -118.182145 0.5422 BFGS: 17 17:36:19 -118.263992 0.5132 BFGS: 18 17:36:19 -118.339336 0.4757 BFGS: 19 17:36:19 -118.407184 0.4306 BFGS: 20 17:36:19 -118.466475 0.3777 BFGS: 21 17:36:19 -118.516089 0.3163 BFGS: 22 17:36:19 -118.554803 0.2461 BFGS: 23 17:36:19 -118.581285 0.1644 BFGS: 24 17:36:19 -118.593771 0.0902 BFGS: 25 17:36:19 -118.595827 0.0966 BFGS: 26 17:36:19 -118.602141 0.0933 BFGS: 27 17:36:19 -118.605604 0.0859 BFGS: 28 17:36:19 -118.609857 0.1045 BFGS: 29 17:36:19 -118.616001 0.1118 BFGS: 30 17:36:19 -118.627132 0.1121 BFGS: 31 17:36:19 -118.641052 0.1136 BFGS: 32 17:36:19 -118.652129 0.1325 BFGS: 33 17:36:19 -118.659482 0.1225 BFGS: 34 17:36:19 -118.665358 0.0923 BFGS: 35 17:36:19 -118.670984 0.0538 BFGS: 36 17:36:19 -118.675351 0.0308 BFGS: 37 17:36:19 -118.676610 0.0193 BFGS: 38 17:36:19 -118.676821 0.0139 BFGS: 39 17:36:19 -118.676905 0.0095 BFGS: 40 17:36:19 -118.676987 0.0058 BFGS: 41 17:36:19 -118.677026 0.0028 BFGS: 42 17:36:19 -118.677033 0.0013 BFGS: 43 17:36:20 -118.677034 0.0009 BFGS: 44 17:36:20 -118.677034 0.0009 BFGS: 45 17:36:20 -118.677034 0.0009 BFGS: 46 17:36:20 -118.677034 0.0008 BFGS: 47 17:36:20 -118.677034 0.0008 BFGS: 48 17:36:20 -118.677034 0.0007 BFGS: 49 17:36:20 -118.677034 0.0008 BFGS: 50 17:36:20 -118.677034 0.0008 BFGS: 51 17:36:20 -118.677035 0.0007 BFGS: 52 17:36:20 -118.677035 0.0006 BFGS: 53 17:36:20 -118.677035 0.0003 BFGS: 54 17:36:20 -118.677035 0.0000 BFGS: 55 17:36:20 -118.677035 0.0000 BFGS: 56 17:36:20 -118.677035 0.0000 BFGS: 57 17:36:20 -118.677035 0.0000 BFGS: 58 17:36:20 -118.677035 0.0000 BFGS: 59 17:36:20 -118.677035 0.0000 BFGS: 60 17:36:20 -118.677035 0.0000 BFGS: 61 17:36:20 -118.677035 0.0000 Minimization converged after 61 steps. Maximum force component: 1.0764941022465598e-09 eV/Angstrom Maximum stress component: 1.854509791242301e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[4.03707925e-01 4.03707925e-01 0.00000000e+00] [5.96292075e-01 5.96292075e-01 6.06043876e-33] [9.62920749e-02 9.03707925e-01 5.00000000e-01] [9.03707925e-01 9.62920749e-02 5.00000000e-01] [4.76148598e-01 1.34897371e-01 6.06043876e-33] [5.23851402e-01 8.65102629e-01 0.00000000e+00] [3.65102629e-01 9.76148598e-01 5.00000000e-01] [6.34897371e-01 2.38514020e-02 5.00000000e-01] [2.38514020e-02 6.34897371e-01 5.00000000e-01] [9.76148598e-01 3.65102629e-01 5.00000000e-01] [1.34897371e-01 4.76148598e-01 3.19856490e-33] [8.65102629e-01 5.23851402e-01 0.00000000e+00] [7.59545297e-01 4.40693684e-02 1.05636815e-32] [2.40454703e-01 9.55930632e-01 0.00000000e+00] [4.55930632e-01 2.59545297e-01 5.00000000e-01] [5.44069368e-01 7.40454703e-01 5.00000000e-01] [7.40454703e-01 5.44069368e-01 5.00000000e-01] [2.59545297e-01 4.55930632e-01 5.00000000e-01] [4.40693684e-02 7.59545297e-01 1.81813163e-32] [9.55930632e-01 2.40454703e-01 0.00000000e+00] [2.00442256e-01 2.00442256e-01 2.52937642e-01] [7.99557744e-01 7.99557744e-01 2.52937642e-01] [2.99557744e-01 7.00442256e-01 7.52937642e-01] [7.00442256e-01 2.99557744e-01 7.52937642e-01] [2.99557744e-01 7.00442256e-01 2.47062358e-01] [7.00442256e-01 2.99557744e-01 2.47062358e-01] [2.00442256e-01 2.00442256e-01 7.47062358e-01] [7.99557744e-01 7.99557744e-01 7.47062358e-01]] cellpar = Cell([[8.455872841232832, -9.926411074178124e-36, 2.756500321894155e-31], [5.447135496878607e-37, 8.455872841232827, 1.411454068171705e-17], [6.312574065068168e-32, 7.550389625217157e-18, 4.576135867108838]]) forces = [[-1.07649410e-09 -1.07649410e-09 -1.79687662e-27] [ 1.07649410e-09 1.07649410e-09 1.79688367e-27] [ 1.07649410e-09 -1.07649410e-09 -1.79689072e-27] [-1.07649410e-09 1.07649410e-09 1.79693302e-27] [ 1.27731853e-12 -5.96721358e-10 -9.95990725e-28] [-1.27731853e-12 5.96721358e-10 9.96061232e-28] [ 5.96721358e-10 1.27731853e-12 2.12504909e-30] [-5.96721358e-10 -1.27731853e-12 -2.14620105e-30] [-1.27731853e-12 -5.96721358e-10 -9.96061232e-28] [ 1.27731853e-12 5.96721358e-10 9.95997776e-28] [-5.96721358e-10 1.27731853e-12 2.13209975e-30] [ 5.96721358e-10 -1.27731853e-12 -2.10389713e-30] [ 8.39741795e-11 3.28102757e-10 5.47669035e-28] [-8.39741795e-11 -3.28102757e-10 -5.47669035e-28] [-3.28102757e-10 8.39741795e-11 1.40226083e-28] [ 3.28102757e-10 -8.39741795e-11 -1.40169678e-28] [-8.39741795e-11 3.28102757e-10 5.47669035e-28] [ 8.39741795e-11 -3.28102757e-10 -5.47640832e-28] [ 3.28102757e-10 8.39741795e-11 1.40169678e-28] [-3.28102757e-10 -8.39741795e-11 -1.40226083e-28] [ 1.57489876e-10 1.57489876e-10 1.65365567e-10] [-1.57489876e-10 -1.57489876e-10 1.65365567e-10] [-1.57489876e-10 1.57489876e-10 1.65365567e-10] [ 1.57489876e-10 -1.57489876e-10 1.65365567e-10] [-1.57489876e-10 1.57489876e-10 -1.65365567e-10] [ 1.57489876e-10 -1.57489876e-10 -1.65365567e-10] [ 1.57489876e-10 1.57489876e-10 -1.65365567e-10] [-1.57489876e-10 -1.57489876e-10 -1.65365567e-10]] stress = [ 1.33493718e-11 1.33493718e-11 -1.85450979e-11 3.39870554e-27 3.98174200e-35 -6.81296666e-51] energy per atom = -4.238465411559945 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0