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 17:49:54 -115.688826 0.839656 BFGS: 1 17:49:54 -115.758707 0.823481 BFGS: 2 17:49:55 -115.955790 0.764341 BFGS: 3 17:49:55 -116.065412 0.700639 BFGS: 4 17:49:56 -116.146132 0.670334 BFGS: 5 17:49:56 -116.226536 0.640850 BFGS: 6 17:49:56 -116.314651 0.642547 BFGS: 7 17:49:57 -116.409648 0.681047 BFGS: 8 17:49:57 -116.503701 0.695489 BFGS: 9 17:49:57 -116.597624 0.688287 BFGS: 10 17:49:57 -116.688530 0.668800 BFGS: 11 17:49:57 -116.777597 0.634764 BFGS: 12 17:49:57 -116.859733 0.595642 BFGS: 13 17:49:57 -116.933145 0.553998 BFGS: 14 17:49:57 -117.002500 0.504467 BFGS: 15 17:49:57 -117.066170 0.451402 BFGS: 16 17:49:57 -117.124245 0.396269 BFGS: 17 17:49:57 -117.175011 0.345423 BFGS: 18 17:49:58 -117.223201 0.294248 BFGS: 19 17:49:58 -117.265919 0.265080 BFGS: 20 17:49:58 -117.300072 0.243736 BFGS: 21 17:49:58 -117.332630 0.203407 BFGS: 22 17:49:58 -117.356253 0.164080 BFGS: 23 17:49:58 -117.368295 0.139256 BFGS: 24 17:49:58 -117.383061 0.154172 BFGS: 25 17:49:58 -117.387705 0.143413 BFGS: 26 17:49:58 -117.394507 0.122408 BFGS: 27 17:49:58 -117.408144 0.208900 BFGS: 28 17:49:58 -117.417648 0.189783 BFGS: 29 17:49:58 -117.447495 0.213932 BFGS: 30 17:49:58 -117.457096 0.193793 BFGS: 31 17:49:59 -117.476753 0.066692 BFGS: 32 17:49:59 -117.480880 0.038778 BFGS: 33 17:49:59 -117.481661 0.014992 BFGS: 34 17:49:59 -117.481701 0.011957 BFGS: 35 17:49:59 -117.481792 0.005579 BFGS: 36 17:50:00 -117.481837 0.007647 BFGS: 37 17:50:00 -117.481853 0.004123 BFGS: 38 17:50:00 -117.481860 0.003579 BFGS: 39 17:50:00 -117.481861 0.003681 BFGS: 40 17:50:01 -117.481864 0.003840 BFGS: 41 17:50:01 -117.481865 0.003714 BFGS: 42 17:50:01 -117.481866 0.003397 BFGS: 43 17:50:02 -117.481867 0.003101 BFGS: 44 17:50:02 -117.481869 0.002523 BFGS: 45 17:50:02 -117.481872 0.002790 BFGS: 46 17:50:02 -117.481877 0.002550 BFGS: 47 17:50:03 -117.481879 0.001631 BFGS: 48 17:50:03 -117.481880 0.000729 BFGS: 49 17:50:04 -117.481881 0.000460 BFGS: 50 17:50:05 -117.481881 0.000248 BFGS: 51 17:50:05 -117.481881 0.000118 BFGS: 52 17:50:05 -117.481881 0.000034 BFGS: 53 17:50:05 -117.481881 0.000005 BFGS: 54 17:50:06 -117.481881 0.000000 BFGS: 55 17:50:07 -117.481881 0.000000 BFGS: 56 17:50:08 -117.481881 0.000000 Minimization converged after 56 steps. Maximum force component: 2.578709560524858e-09 eV/Angstrom Maximum stress component: 4.4630749589671175e-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 4.71633910e-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 0.00000000e+00] [5.20235221e-01 8.64058187e-01 6.40074592e-33] [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 3.36881364e-33] [8.64058187e-01 5.20235221e-01 0.00000000e+00] [7.59995652e-01 3.75148133e-02 2.21078395e-33] [2.40004348e-01 9.62485187e-01 0.00000000e+00] [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 0.00000000e+00] [9.62485187e-01 2.40004348e-01 1.01064409e-33] [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([[8.539992591251858, 4.321588040833753e-36, -7.535194223937519e-32], [8.600666643165599e-37, 8.539992591251863, 1.441000712615261e-17], [-8.820329793316075e-33, 7.752542125102747e-18, 4.57355057289319]]) forces = [[-3.44260627e-10 -3.44260627e-10 -5.80918397e-28] [ 3.44260627e-10 3.44260627e-10 5.80890210e-28] [ 3.44260627e-10 -3.44260627e-10 -5.80897257e-28] [-3.44260627e-10 3.44260627e-10 5.80925444e-28] [ 8.62929465e-10 -1.84595426e-09 -3.11475367e-27] [-8.62929465e-10 1.84595426e-09 3.11475367e-27] [ 1.84595426e-09 8.62929465e-10 1.45608324e-27] [-1.84595426e-09 -8.62929465e-10 -1.45608324e-27] [-8.62929465e-10 -1.84595426e-09 -3.11483118e-27] [ 8.62929465e-10 1.84595426e-09 3.11477481e-27] [-1.84595426e-09 8.62929465e-10 1.45606915e-27] [ 1.84595426e-09 -8.62929465e-10 -1.45606915e-27] [ 1.89475235e-09 2.39577518e-09 4.04252545e-27] [-1.89475235e-09 -2.39577518e-09 -4.04246907e-27] [-2.39577518e-09 1.89475235e-09 3.19716389e-27] [ 2.39577518e-09 -1.89475235e-09 -3.19711104e-27] [-1.89475235e-09 2.39577518e-09 4.04246907e-27] [ 1.89475235e-09 -2.39577518e-09 -4.04252545e-27] [ 2.39577518e-09 1.89475235e-09 3.19712161e-27] [-2.39577518e-09 -1.89475235e-09 -3.19717799e-27] [ 3.57976506e-10 3.57976506e-10 2.57870956e-09] [-3.57976506e-10 -3.57976506e-10 2.57870956e-09] [-3.57976506e-10 3.57976506e-10 2.57870956e-09] [ 3.57976506e-10 -3.57976506e-10 2.57870956e-09] [-3.57976506e-10 3.57976506e-10 -2.57870956e-09] [ 3.57976506e-10 -3.57976506e-10 -2.57870956e-09] [ 3.57976506e-10 3.57976506e-10 -2.57870956e-09] [-3.57976506e-10 -3.57976506e-10 -2.57870956e-09]] stress = [-4.09946160e-11 -4.09946160e-11 -4.46307496e-11 -6.40032449e-27 -1.57790003e-34 -2.68999994e-50] energy per atom = -4.195781454667194 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0