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_PunMishin_2012_Co__MO_885079680379_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 14:16:50 -115.518133 1.2793 BFGS: 1 14:16:50 -115.639434 1.2665 BFGS: 2 14:16:50 -115.885730 1.2167 BFGS: 3 14:16:50 -116.059921 1.1542 BFGS: 4 14:16:50 -116.194954 1.0858 BFGS: 5 14:16:50 -116.312549 1.0158 BFGS: 6 14:16:50 -116.424654 0.9466 BFGS: 7 14:16:50 -116.536444 0.8789 BFGS: 8 14:16:50 -116.649447 0.8128 BFGS: 9 14:16:50 -116.763453 0.7482 BFGS: 10 14:16:50 -116.877398 0.7175 BFGS: 11 14:16:50 -116.989764 0.6984 BFGS: 12 14:16:50 -117.098784 0.6656 BFGS: 13 14:16:50 -117.202593 0.6211 BFGS: 14 14:16:50 -117.299343 0.5662 BFGS: 15 14:16:50 -117.387289 0.5047 BFGS: 16 14:16:50 -117.464824 0.4375 BFGS: 17 14:16:50 -117.530491 0.3607 BFGS: 18 14:16:50 -117.582965 0.2746 BFGS: 19 14:16:51 -117.621045 0.1836 BFGS: 20 14:16:51 -117.643687 0.1000 BFGS: 21 14:16:51 -117.650735 0.1567 BFGS: 22 14:16:51 -117.653478 0.1638 BFGS: 23 14:16:51 -117.668996 0.1648 BFGS: 24 14:16:51 -117.681534 0.2158 BFGS: 25 14:16:51 -117.697890 0.2662 BFGS: 26 14:16:51 -117.715572 0.2742 BFGS: 27 14:16:51 -117.737658 0.2487 BFGS: 28 14:16:51 -117.764529 0.1905 BFGS: 29 14:16:51 -117.781636 0.1291 BFGS: 30 14:16:51 -117.788518 0.0823 BFGS: 31 14:16:51 -117.790890 0.0507 BFGS: 32 14:16:51 -117.792126 0.0455 BFGS: 33 14:16:51 -117.792885 0.0479 BFGS: 34 14:16:51 -117.793330 0.0563 BFGS: 35 14:16:51 -117.793703 0.0616 BFGS: 36 14:16:51 -117.794079 0.0611 BFGS: 37 14:16:51 -117.794400 0.0532 BFGS: 38 14:16:51 -117.794645 0.0422 BFGS: 39 14:16:51 -117.794909 0.0300 BFGS: 40 14:16:51 -117.795335 0.0301 BFGS: 41 14:16:51 -117.795971 0.0265 BFGS: 42 14:16:51 -117.796570 0.0212 BFGS: 43 14:16:51 -117.796822 0.0115 BFGS: 44 14:16:51 -117.796859 0.0040 BFGS: 45 14:16:51 -117.796862 0.0015 BFGS: 46 14:16:51 -117.796862 0.0006 BFGS: 47 14:16:51 -117.796862 0.0003 BFGS: 48 14:16:51 -117.796862 0.0001 BFGS: 49 14:16:51 -117.796862 0.0001 BFGS: 50 14:16:51 -117.796862 0.0000 BFGS: 51 14:16:51 -117.796862 0.0000 BFGS: 52 14:16:51 -117.796862 0.0000 BFGS: 53 14:16:51 -117.796862 0.0000 BFGS: 54 14:16:51 -117.796862 0.0000 BFGS: 55 14:16:51 -117.796862 0.0000 Minimization converged after 55 steps. Maximum force component: 5.561827560517399e-09 eV/Angstrom Maximum stress component: 2.924926767850158e-10 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 = [[4.02842461e-01 4.02842461e-01 0.00000000e+00] [5.97157539e-01 5.97157539e-01 1.00150515e-32] [9.71575385e-02 9.02842461e-01 5.00000000e-01] [9.02842461e-01 9.71575385e-02 5.00000000e-01] [4.80290304e-01 1.35884736e-01 5.67519586e-33] [5.19709696e-01 8.64115264e-01 0.00000000e+00] [3.64115264e-01 9.80290304e-01 5.00000000e-01] [6.35884736e-01 1.97096961e-02 5.00000000e-01] [1.97096961e-02 6.35884736e-01 5.00000000e-01] [9.80290304e-01 3.64115264e-01 5.00000000e-01] [1.35884736e-01 4.80290304e-01 0.00000000e+00] [8.64115264e-01 5.19709696e-01 0.00000000e+00] [7.59816105e-01 4.06107545e-02 3.33835051e-34] [2.40183895e-01 9.59389245e-01 0.00000000e+00] [4.59389245e-01 2.59816105e-01 5.00000000e-01] [5.40610755e-01 7.40183895e-01 5.00000000e-01] [7.40183895e-01 5.40610755e-01 5.00000000e-01] [2.59816105e-01 4.59389245e-01 5.00000000e-01] [4.06107545e-02 7.59816105e-01 6.67670101e-33] [9.59389245e-01 2.40183895e-01 0.00000000e+00] [2.05947757e-01 2.05947757e-01 2.51366586e-01] [7.94052243e-01 7.94052243e-01 2.51366586e-01] [2.94052243e-01 7.05947757e-01 7.51366586e-01] [7.05947757e-01 2.94052243e-01 7.51366586e-01] [2.94052243e-01 7.05947757e-01 2.48633414e-01] [7.05947757e-01 2.94052243e-01 2.48633414e-01] [2.05947757e-01 2.05947757e-01 7.48633414e-01] [7.94052243e-01 7.94052243e-01 7.48633414e-01]] cellpar = Cell([[8.50545240486557, -5.846568477861556e-36, 5.37139769551617e-32], [-4.298586702107165e-36, 8.50545240486557, -2.9812638752546255e-17], [-1.5687923507063842e-31, -1.599712544286257e-17, 4.615285161015826]]) forces = [[ 1.27748901e-10 1.27748901e-10 -4.47775339e-28] [-1.27748901e-10 -1.27748901e-10 4.47775339e-28] [-1.27748901e-10 1.27748901e-10 -4.47775339e-28] [ 1.27748901e-10 -1.27748901e-10 4.47775339e-28] [ 1.55856963e-09 1.54837291e-10 -5.42723420e-28] [-1.55856963e-09 -1.54837291e-10 5.42723420e-28] [-1.54837291e-10 1.55856963e-09 -5.46297494e-27] [ 1.54837291e-10 -1.55856963e-09 5.46297494e-27] [-1.55856963e-09 1.54837291e-10 -5.42723420e-28] [ 1.55856963e-09 -1.54837291e-10 5.42723420e-28] [ 1.54837291e-10 1.55856963e-09 -5.46297494e-27] [-1.54837291e-10 -1.55856963e-09 5.46297494e-27] [ 5.56182756e-09 1.84332770e-09 -6.46111486e-27] [-5.56182756e-09 -1.84332770e-09 6.46111486e-27] [-1.84332770e-09 5.56182756e-09 -1.94948779e-26] [ 1.84332770e-09 -5.56182756e-09 1.94948779e-26] [-5.56182756e-09 1.84332770e-09 -6.46108641e-27] [ 5.56182756e-09 -1.84332770e-09 6.46108641e-27] [ 1.84332770e-09 5.56182756e-09 -1.94948921e-26] [-1.84332770e-09 -5.56182756e-09 1.94948779e-26] [-1.03284059e-09 -1.03284059e-09 1.74347600e-09] [ 1.03284059e-09 1.03284059e-09 1.74347600e-09] [ 1.03284059e-09 -1.03284059e-09 1.74347600e-09] [-1.03284059e-09 1.03284059e-09 1.74347600e-09] [ 1.03284059e-09 -1.03284059e-09 -1.74347600e-09] [-1.03284059e-09 1.03284059e-09 -1.74347600e-09] [-1.03284059e-09 -1.03284059e-09 -1.74347600e-09] [ 1.03284059e-09 1.03284059e-09 -1.74347600e-09]] stress = [-5.63761196e-12 -5.63761196e-12 2.92492677e-10 5.71152921e-26 -3.11904350e-42 -5.93229039e-58] energy per atom = -4.190227769387257 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0