element(s): ['Al', 'Co'] AFLOW prototype label: A5B2_hP28_194_ahk_ch Parameter names: ['a', 'c/a', 'x3', 'x4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6036', '0.98991267', '0.53345102', '0.87261969', '0.19531503', '0.059205439'] model name: MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Co', 'Co'] representative atom coordinates = [[0. 0. 0. ] [0.53345102 0.06690204 0.25 ] [0.19531503 0.39063006 0.44079456] [0.33333333 0.66666667 0.25 ] [0.87261969 0.74523938 0.25 ]] spacegroup = 194 cell = [[7.6036, 0, 0], [-3.8018, 6.5849107602154, 0], [0, 0, 7.5269]] ========================================= Step Time Energy fmax BFGS: 0 16:54:46 -106.799070 1.137423 BFGS: 1 16:54:46 -106.988189 0.909664 BFGS: 2 16:54:47 -107.398022 0.425244 BFGS: 3 16:54:47 -107.530638 0.462857 BFGS: 4 16:54:48 -107.601614 0.472341 BFGS: 5 16:54:48 -107.749920 0.633224 BFGS: 6 16:54:49 -107.824668 0.494176 BFGS: 7 16:54:49 -107.904973 0.400425 BFGS: 8 16:54:49 -107.922007 0.387978 BFGS: 9 16:54:50 -107.951137 0.355483 BFGS: 10 16:54:50 -107.973076 0.319790 BFGS: 11 16:54:50 -107.992710 0.280322 BFGS: 12 16:54:51 -108.014328 0.276247 BFGS: 13 16:54:51 -108.036096 0.295777 BFGS: 14 16:54:51 -108.057294 0.274443 BFGS: 15 16:54:52 -108.076268 0.218515 BFGS: 16 16:54:52 -108.090468 0.125866 BFGS: 17 16:54:52 -108.095438 0.118556 BFGS: 18 16:54:53 -108.096512 0.114011 BFGS: 19 16:54:53 -108.097579 0.103829 BFGS: 20 16:54:53 -108.098160 0.097776 BFGS: 21 16:54:54 -108.098864 0.092589 BFGS: 22 16:54:54 -108.099600 0.090107 BFGS: 23 16:54:54 -108.100951 0.087474 BFGS: 24 16:54:55 -108.103573 0.081662 BFGS: 25 16:54:55 -108.107228 0.095675 BFGS: 26 16:54:55 -108.110896 0.096793 BFGS: 27 16:54:56 -108.114465 0.087136 BFGS: 28 16:54:56 -108.117637 0.068596 BFGS: 29 16:54:57 -108.120004 0.041461 BFGS: 30 16:54:57 -108.120974 0.005978 BFGS: 31 16:54:58 -108.121000 0.002153 BFGS: 32 16:54:58 -108.121008 0.000116 BFGS: 33 16:54:58 -108.121008 0.000027 BFGS: 34 16:54:59 -108.121008 0.000002 BFGS: 35 16:54:59 -108.121008 0.000000 BFGS: 36 16:55:00 -108.121008 0.000000 BFGS: 37 16:55:00 -108.121008 0.000000 Minimization converged after 37 steps. Maximum force component: 2.7775560618089893e-09 eV/Angstrom Maximum stress component: 8.136945823544273e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.64910470e-52 4.44881328e-52 5.00000000e-01] [5.46229138e-01 9.24582757e-02 2.50000000e-01] [9.07541724e-01 4.53770862e-01 2.50000000e-01] [5.46229138e-01 4.53770862e-01 2.50000000e-01] [4.53770862e-01 9.07541724e-01 7.50000000e-01] [9.24582757e-02 5.46229138e-01 7.50000000e-01] [4.53770862e-01 5.46229138e-01 7.50000000e-01] [1.90578599e-01 3.81157197e-01 4.29852513e-01] [6.18842803e-01 8.09421401e-01 4.29852513e-01] [1.90578599e-01 8.09421401e-01 4.29852513e-01] [8.09421401e-01 6.18842803e-01 9.29852513e-01] [3.81157197e-01 1.90578599e-01 9.29852513e-01] [8.09421401e-01 1.90578599e-01 9.29852513e-01] [3.81157197e-01 1.90578599e-01 5.70147487e-01] [8.09421401e-01 6.18842803e-01 5.70147487e-01] [8.09421401e-01 1.90578599e-01 5.70147487e-01] [6.18842803e-01 8.09421401e-01 7.01474873e-02] [1.90578599e-01 3.81157197e-01 7.01474873e-02] [1.90578599e-01 8.09421401e-01 7.01474873e-02] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [8.77551042e-01 7.55102084e-01 2.50000000e-01] [2.44897916e-01 1.22448958e-01 2.50000000e-01] [8.77551042e-01 1.22448958e-01 2.50000000e-01] [1.22448958e-01 2.44897916e-01 7.50000000e-01] [7.55102084e-01 8.77551042e-01 7.50000000e-01] [1.22448958e-01 8.77551042e-01 7.50000000e-01]] cellpar = Cell([[7.804380603269541, -9.772005821038531e-18, -2.154851652595956e-37], [-3.9021903016347705, 6.758791863233947, 7.113042185615667e-37], [-5.1757188479027384e-36, -5.0862689058719214e-36, 7.5205219656473865]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.72368688e-25 -2.74099759e-09 -6.17983934e-32] [ 2.37377355e-09 1.37049880e-09 6.17983934e-32] [-2.37377355e-09 1.37049880e-09 1.87927630e-46] [ 2.72368688e-25 2.74099759e-09 7.72479917e-32] [-2.37377355e-09 -1.37049880e-09 -6.17983934e-32] [ 2.37377355e-09 -1.37049880e-09 -6.17983934e-32] [ 1.01768470e-27 -6.08119130e-11 -1.77437681e-09] [ 5.26646615e-11 3.04059565e-11 -1.77437681e-09] [-5.26646615e-11 3.04059565e-11 -1.77437681e-09] [-8.59664606e-28 6.08119130e-11 -1.77437681e-09] [-5.26646615e-11 -3.04059565e-11 -1.77437681e-09] [ 5.26646615e-11 -3.04059565e-11 -1.77437681e-09] [-5.26646615e-11 -3.04059565e-11 1.77437681e-09] [-1.01768470e-27 6.08119130e-11 1.77437681e-09] [ 5.26646615e-11 -3.04059565e-11 1.77437681e-09] [ 5.26646615e-11 3.04059565e-11 1.77437681e-09] [-5.44466384e-27 -6.08119130e-11 1.77437681e-09] [-5.26646615e-11 3.04059565e-11 1.77437681e-09] [-3.20654726e-31 3.33234167e-31 3.86239959e-33] [-1.28261891e-31 1.11078056e-31 1.34607084e-68] [-5.55584611e-26 2.77755606e-09 -3.86239959e-32] [-2.40543411e-09 -1.38877803e-09 1.54495983e-32] [ 2.40543411e-09 -1.38877803e-09 -2.70367971e-32] [ 5.55584611e-26 -2.77755606e-09 -2.48036382e-46] [ 2.40543411e-09 1.38877803e-09 5.76022391e-47] [-2.40543411e-09 1.38877803e-09 1.90434143e-46]] stress = [-4.95977993e-11 -4.95977993e-11 -8.13694582e-11 -6.06238358e-34 -7.00023758e-35 -2.64914464e-26] energy per atom = -3.861464559421392 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0