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 16:48:03 -115.518133 1.279333 BFGS: 1 16:48:03 -115.639434 1.266474 BFGS: 2 16:48:03 -115.885730 1.216699 BFGS: 3 16:48:03 -116.059921 1.154223 BFGS: 4 16:48:03 -116.194954 1.085792 BFGS: 5 16:48:03 -116.312549 1.015823 BFGS: 6 16:48:03 -116.424654 0.946575 BFGS: 7 16:48:03 -116.536444 0.878871 BFGS: 8 16:48:03 -116.649447 0.812819 BFGS: 9 16:48:03 -116.763453 0.748229 BFGS: 10 16:48:03 -116.877398 0.717461 BFGS: 11 16:48:03 -116.989764 0.698371 BFGS: 12 16:48:03 -117.098784 0.665628 BFGS: 13 16:48:03 -117.202593 0.621065 BFGS: 14 16:48:03 -117.299343 0.566182 BFGS: 15 16:48:03 -117.387289 0.504659 BFGS: 16 16:48:03 -117.464824 0.437465 BFGS: 17 16:48:03 -117.530491 0.360675 BFGS: 18 16:48:03 -117.582965 0.274605 BFGS: 19 16:48:03 -117.621045 0.183588 BFGS: 20 16:48:03 -117.643687 0.100007 BFGS: 21 16:48:03 -117.650735 0.156713 BFGS: 22 16:48:03 -117.653478 0.163794 BFGS: 23 16:48:03 -117.668996 0.164845 BFGS: 24 16:48:03 -117.681534 0.215820 BFGS: 25 16:48:03 -117.697890 0.266231 BFGS: 26 16:48:03 -117.715572 0.274170 BFGS: 27 16:48:03 -117.737658 0.248722 BFGS: 28 16:48:03 -117.764529 0.190513 BFGS: 29 16:48:03 -117.781636 0.129142 BFGS: 30 16:48:03 -117.788518 0.082305 BFGS: 31 16:48:03 -117.790890 0.050729 BFGS: 32 16:48:03 -117.792126 0.045481 BFGS: 33 16:48:03 -117.792885 0.047921 BFGS: 34 16:48:03 -117.793330 0.056307 BFGS: 35 16:48:03 -117.793703 0.061641 BFGS: 36 16:48:03 -117.794079 0.061059 BFGS: 37 16:48:03 -117.794400 0.053240 BFGS: 38 16:48:03 -117.794645 0.042185 BFGS: 39 16:48:03 -117.794909 0.029995 BFGS: 40 16:48:03 -117.795335 0.030083 BFGS: 41 16:48:03 -117.795971 0.026533 BFGS: 42 16:48:03 -117.796570 0.021204 BFGS: 43 16:48:03 -117.796822 0.011454 BFGS: 44 16:48:03 -117.796859 0.003978 BFGS: 45 16:48:03 -117.796862 0.001504 BFGS: 46 16:48:03 -117.796862 0.000555 BFGS: 47 16:48:03 -117.796862 0.000302 BFGS: 48 16:48:03 -117.796862 0.000146 BFGS: 49 16:48:03 -117.796862 0.000065 BFGS: 50 16:48:03 -117.796862 0.000018 BFGS: 51 16:48:03 -117.796862 0.000004 BFGS: 52 16:48:03 -117.796862 0.000001 BFGS: 53 16:48:03 -117.796862 0.000000 BFGS: 54 16:48:03 -117.796862 0.000000 BFGS: 55 16:48:03 -117.796862 0.000000 Minimization converged after 55 steps. Maximum force component: 5.561824241096923e-09 eV/Angstrom Maximum stress component: 2.9249263422254565e-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 6.59324225e-33] [5.97157539e-01 5.97157539e-01 0.00000000e+00] [9.71575385e-02 9.02842461e-01 5.00000000e-01] [9.02842461e-01 9.71575385e-02 5.00000000e-01] [4.80290304e-01 1.35884736e-01 1.10374214e-32] [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 5.17444329e-33] [7.59816105e-01 4.06107545e-02 0.00000000e+00] [2.40183895e-01 9.59389245e-01 3.50526803e-33] [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 0.00000000e+00] [9.59389245e-01 2.40183895e-01 3.67218556e-33] [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, 2.174300522656724e-36, 2.4373679295325087e-31], [-6.149578887645146e-36, 8.505452404865572, 6.259593547551552e-18], [-6.428248103576096e-32, 3.3251630791551042e-18, 4.615285161015826]]) forces = [[ 1.27761682e-10 1.27761682e-10 9.40262974e-29] [-1.27761682e-10 -1.27761682e-10 -9.40405193e-29] [-1.27761682e-10 1.27761682e-10 9.40547413e-29] [ 1.27761682e-10 -1.27761682e-10 -9.40262974e-29] [ 1.55857278e-09 1.54831858e-10 1.13948613e-28] [-1.55857278e-09 -1.54831858e-10 -1.13948613e-28] [-1.54831858e-10 1.55857278e-09 1.14703271e-27] [ 1.54831858e-10 -1.55857278e-09 -1.14703271e-27] [-1.55857278e-09 1.54831858e-10 1.13948613e-28] [ 1.55857278e-09 -1.54831858e-10 -1.13948613e-28] [ 1.54831858e-10 1.55857278e-09 1.14704693e-27] [-1.54831858e-10 -1.55857278e-09 -1.14704693e-27] [ 5.56182424e-09 1.84333608e-09 1.35663290e-27] [-5.56182424e-09 -1.84333608e-09 -1.35663290e-27] [-1.84333608e-09 5.56182424e-09 4.09322838e-27] [ 1.84333608e-09 -5.56182424e-09 -4.09322838e-27] [-5.56182424e-09 1.84333608e-09 1.35660446e-27] [ 5.56182424e-09 -1.84333608e-09 -1.35660446e-27] [ 1.84333608e-09 5.56182424e-09 4.09322126e-27] [-1.84333608e-09 -5.56182424e-09 -4.09322126e-27] [-1.03283761e-09 -1.03283761e-09 1.74347470e-09] [ 1.03283761e-09 1.03283761e-09 1.74347470e-09] [ 1.03283761e-09 -1.03283761e-09 1.74347470e-09] [-1.03283761e-09 1.03283761e-09 1.74347470e-09] [ 1.03283761e-09 -1.03283761e-09 -1.74347470e-09] [-1.03283761e-09 1.03283761e-09 -1.74347470e-09] [-1.03283761e-09 -1.03283761e-09 -1.74347470e-09] [ 1.03283761e-09 1.03283761e-09 -1.74347470e-09]] stress = [-5.63720163e-12 -5.63720163e-12 2.92492634e-10 5.34883361e-26 6.27992556e-34 1.13497711e-49] energy per atom = -4.190227769387259 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0