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_VailheFarkas_1997_CoAl__MO_284963179498_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 17:36:20 -115.688826 0.8397 BFGS: 1 17:36:20 -115.758707 0.8235 BFGS: 2 17:36:20 -115.955790 0.7643 BFGS: 3 17:36:20 -116.065412 0.7006 BFGS: 4 17:36:20 -116.146132 0.6703 BFGS: 5 17:36:20 -116.226536 0.6409 BFGS: 6 17:36:20 -116.314651 0.6425 BFGS: 7 17:36:20 -116.409648 0.6810 BFGS: 8 17:36:20 -116.503701 0.6955 BFGS: 9 17:36:20 -116.597624 0.6883 BFGS: 10 17:36:20 -116.688530 0.6688 BFGS: 11 17:36:20 -116.777597 0.6348 BFGS: 12 17:36:20 -116.859733 0.5956 BFGS: 13 17:36:20 -116.933145 0.5540 BFGS: 14 17:36:20 -117.002500 0.5045 BFGS: 15 17:36:20 -117.066170 0.4514 BFGS: 16 17:36:20 -117.124245 0.3963 BFGS: 17 17:36:20 -117.175011 0.3454 BFGS: 18 17:36:20 -117.223201 0.2942 BFGS: 19 17:36:20 -117.265919 0.2651 BFGS: 20 17:36:20 -117.300072 0.2437 BFGS: 21 17:36:20 -117.332630 0.2034 BFGS: 22 17:36:20 -117.356253 0.1641 BFGS: 23 17:36:20 -117.368295 0.1393 BFGS: 24 17:36:20 -117.383061 0.1542 BFGS: 25 17:36:20 -117.387705 0.1434 BFGS: 26 17:36:20 -117.394507 0.1224 BFGS: 27 17:36:20 -117.408144 0.2089 BFGS: 28 17:36:20 -117.417648 0.1898 BFGS: 29 17:36:20 -117.447495 0.2139 BFGS: 30 17:36:20 -117.457096 0.1938 BFGS: 31 17:36:20 -117.476753 0.0667 BFGS: 32 17:36:20 -117.480880 0.0388 BFGS: 33 17:36:20 -117.481661 0.0150 BFGS: 34 17:36:20 -117.481701 0.0120 BFGS: 35 17:36:20 -117.481792 0.0056 BFGS: 36 17:36:20 -117.481837 0.0076 BFGS: 37 17:36:20 -117.481853 0.0041 BFGS: 38 17:36:20 -117.481860 0.0036 BFGS: 39 17:36:20 -117.481861 0.0037 BFGS: 40 17:36:20 -117.481864 0.0038 BFGS: 41 17:36:20 -117.481865 0.0037 BFGS: 42 17:36:20 -117.481866 0.0034 BFGS: 43 17:36:20 -117.481867 0.0031 BFGS: 44 17:36:20 -117.481869 0.0025 BFGS: 45 17:36:20 -117.481872 0.0028 BFGS: 46 17:36:20 -117.481877 0.0025 BFGS: 47 17:36:20 -117.481879 0.0016 BFGS: 48 17:36:20 -117.481880 0.0007 BFGS: 49 17:36:20 -117.481881 0.0005 BFGS: 50 17:36:20 -117.481881 0.0002 BFGS: 51 17:36:20 -117.481881 0.0001 BFGS: 52 17:36:21 -117.481881 0.0000 BFGS: 53 17:36:21 -117.481881 0.0000 BFGS: 54 17:36:21 -117.481881 0.0000 BFGS: 55 17:36:21 -117.481881 0.0000 BFGS: 56 17:36:21 -117.481881 0.0000 Minimization converged after 56 steps. Maximum force component: 2.5787032287803837e-09 eV/Angstrom Maximum stress component: 4.462878522296401e-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 = [[4.01619012e-01 4.01619012e-01 6.73762728e-33] [5.98380988e-01 5.98380988e-01 0.00000000e+00] [9.83809881e-02 9.01619012e-01 5.00000000e-01] [9.01619012e-01 9.83809881e-02 5.00000000e-01] [4.79764779e-01 1.35941813e-01 4.46367807e-33] [5.20235221e-01 8.64058187e-01 6.73762728e-34] [3.64058187e-01 9.79764779e-01 5.00000000e-01] [6.35941813e-01 2.02352209e-02 5.00000000e-01] [2.02352209e-02 6.35941813e-01 5.00000000e-01] [9.79764779e-01 3.64058187e-01 5.00000000e-01] [1.35941813e-01 4.79764779e-01 0.00000000e+00] [8.64058187e-01 5.20235221e-01 7.41139001e-33] [7.59995652e-01 3.75148133e-02 2.02128818e-33] [2.40004348e-01 9.62485187e-01 8.08515274e-33] [4.62485187e-01 2.59995652e-01 5.00000000e-01] [5.37514813e-01 7.40004348e-01 5.00000000e-01] [7.40004348e-01 5.37514813e-01 5.00000000e-01] [2.59995652e-01 4.62485187e-01 5.00000000e-01] [3.75148133e-02 7.59995652e-01 2.69505091e-33] [9.62485187e-01 2.40004348e-01 0.00000000e+00] [2.11004530e-01 2.11004530e-01 2.52735243e-01] [7.88995470e-01 7.88995470e-01 2.52735243e-01] [2.88995470e-01 7.11004530e-01 7.52735243e-01] [7.11004530e-01 2.88995470e-01 7.52735243e-01] [2.88995470e-01 7.11004530e-01 2.47264757e-01] [7.11004530e-01 2.88995470e-01 2.47264757e-01] [2.11004530e-01 2.11004530e-01 7.47264757e-01] [7.88995470e-01 7.88995470e-01 7.47264757e-01]] cellpar = Cell([[8.539992591251863, 5.6311112409458234e-36, 1.0677595860472881e-31], [-2.811778110443491e-35, 8.539992591251865, -2.320337712712493e-17], [5.5049821309322675e-33, -1.2475668975790147e-17, 4.573550572893195]]) forces = [[-3.44257479e-10 -3.44257479e-10 9.35370422e-28] [ 3.44257479e-10 3.44257479e-10 -9.35370422e-28] [ 3.44257479e-10 -3.44257479e-10 9.35356328e-28] [-3.44257479e-10 3.44257479e-10 -9.35356328e-28] [ 8.62932508e-10 -1.84596192e-09 5.01552551e-27] [-8.62932508e-10 1.84596192e-09 -5.01552551e-27] [ 1.84596192e-09 8.62932508e-10 -2.34460958e-27] [-1.84596192e-09 -8.62932508e-10 2.34460958e-27] [-8.62932508e-10 -1.84596192e-09 5.01552551e-27] [ 8.62932508e-10 1.84596192e-09 -5.01552551e-27] [-1.84596192e-09 8.62932508e-10 -2.34460958e-27] [ 1.84596192e-09 -8.62932508e-10 2.34460958e-27] [ 1.89474336e-09 2.39576334e-09 -6.50933585e-27] [-1.89474336e-09 -2.39576334e-09 6.50934994e-27] [-2.39576334e-09 1.89474336e-09 -5.14803773e-27] [ 2.39576334e-09 -1.89474336e-09 5.14809410e-27] [-1.89474336e-09 2.39576334e-09 -6.50934994e-27] [ 1.89474336e-09 -2.39576334e-09 6.50934994e-27] [ 2.39576334e-09 1.89474336e-09 -5.14812229e-27] [-2.39576334e-09 -1.89474336e-09 5.14806591e-27] [ 3.57972277e-10 3.57972277e-10 2.57870323e-09] [-3.57972277e-10 -3.57972277e-10 2.57870323e-09] [-3.57972277e-10 3.57972277e-10 2.57870323e-09] [ 3.57972277e-10 -3.57972277e-10 2.57870323e-09] [-3.57972277e-10 3.57972277e-10 -2.57870323e-09] [ 3.57972277e-10 -3.57972277e-10 -2.57870323e-09] [ 3.57972277e-10 3.57972277e-10 -2.57870323e-09] [-3.57972277e-10 -3.57972277e-10 -2.57870323e-09]] stress = [-4.09934010e-11 -4.09934010e-11 -4.46287852e-11 6.06287200e-27 3.39352632e-44 -8.04763366e-60] energy per atom = -4.195781454667196 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0