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: EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000 ==== 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 16:54:45 -106.438345 1.166258 BFGS: 1 16:54:45 -106.597412 1.041863 BFGS: 2 16:54:45 -106.985635 0.657551 BFGS: 3 16:54:45 -107.224955 0.311704 BFGS: 4 16:54:46 -107.294329 0.202998 BFGS: 5 16:54:46 -107.300684 0.142505 BFGS: 6 16:54:46 -107.317795 0.127579 BFGS: 7 16:54:47 -107.322350 0.120229 BFGS: 8 16:54:47 -107.323336 0.116571 BFGS: 9 16:54:47 -107.323857 0.114843 BFGS: 10 16:54:47 -107.324978 0.111742 BFGS: 11 16:54:47 -107.326899 0.106576 BFGS: 12 16:54:48 -107.329772 0.098066 BFGS: 13 16:54:48 -107.332906 0.089382 BFGS: 14 16:54:48 -107.335918 0.089535 BFGS: 15 16:54:48 -107.338706 0.065623 BFGS: 16 16:54:49 -107.341037 0.059857 BFGS: 17 16:54:50 -107.342930 0.065762 BFGS: 18 16:54:50 -107.344888 0.071599 BFGS: 19 16:54:52 -107.347929 0.088092 BFGS: 20 16:54:52 -107.351491 0.093008 BFGS: 21 16:54:53 -107.355406 0.094666 BFGS: 22 16:54:53 -107.359547 0.098595 BFGS: 23 16:54:55 -107.363746 0.095898 BFGS: 24 16:54:56 -107.367804 0.087425 BFGS: 25 16:54:56 -107.371489 0.073560 BFGS: 26 16:54:58 -107.374537 0.066814 BFGS: 27 16:54:59 -107.376620 0.072972 BFGS: 28 16:55:00 -107.377346 0.076416 BFGS: 29 16:55:02 -107.377642 0.075887 BFGS: 30 16:55:03 -107.378857 0.070346 BFGS: 31 16:55:04 -107.380333 0.061490 BFGS: 32 16:55:04 -107.383403 0.075288 BFGS: 33 16:55:05 -107.386481 0.072024 BFGS: 34 16:55:05 -107.389161 0.052554 BFGS: 35 16:55:05 -107.390863 0.021216 BFGS: 36 16:55:05 -107.391147 0.002698 BFGS: 37 16:55:06 -107.391162 0.000747 BFGS: 38 16:55:06 -107.391163 0.000104 BFGS: 39 16:55:06 -107.391163 0.000020 BFGS: 40 16:55:06 -107.391163 0.000003 BFGS: 41 16:55:06 -107.391163 0.000001 BFGS: 42 16:55:06 -107.391163 0.000000 BFGS: 43 16:55:06 -107.391163 0.000000 BFGS: 44 16:55:07 -107.391163 0.000000 Minimization converged after 44 steps. Maximum force component: 2.1562610446694158e-09 eV/Angstrom Maximum stress component: 2.9813860786553014e-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. 0. 0. ] [0. 0. 0.5 ] [0.54384847 0.08769694 0.25 ] [0.91230306 0.45615153 0.25 ] [0.54384847 0.45615153 0.25 ] [0.45615153 0.91230306 0.75 ] [0.08769694 0.54384847 0.75 ] [0.45615153 0.54384847 0.75 ] [0.19577617 0.39155235 0.44213316] [0.60844765 0.80422383 0.44213316] [0.19577617 0.80422383 0.44213316] [0.80422383 0.60844765 0.94213316] [0.39155235 0.19577617 0.94213316] [0.80422383 0.19577617 0.94213316] [0.39155235 0.19577617 0.55786684] [0.80422383 0.60844765 0.55786684] [0.80422383 0.19577617 0.55786684] [0.60844765 0.80422383 0.05786684] [0.19577617 0.39155235 0.05786684] [0.19577617 0.80422383 0.05786684] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ] [0.88306897 0.76613794 0.25 ] [0.23386206 0.11693103 0.25 ] [0.88306897 0.11693103 0.25 ] [0.11693103 0.23386206 0.75 ] [0.76613794 0.88306897 0.75 ] [0.11693103 0.88306897 0.75 ]] cellpar = Cell([[7.735997987017565, -9.527945676743696e-18, 8.474176337955925e-37], [-3.8679989935087824, 6.699570780382493, -5.139614922931732e-37], [-4.858549607293624e-37, 7.303516639097313e-37, 7.269656331275812]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.50983323e-26 -1.77627112e-09 2.39288793e-47] [ 1.53829591e-09 8.88135559e-10 1.56543758e-46] [-1.53829591e-09 8.88135559e-10 -1.80472638e-46] [ 6.50983323e-26 1.77627112e-09 1.49342387e-32] [-1.53829591e-09 -8.88135559e-10 -1.56543758e-46] [ 1.53829591e-09 -8.88135559e-10 1.80472638e-46] [-6.53279948e-25 -2.15626104e-09 1.53006889e-09] [ 1.86737684e-09 1.07813052e-09 1.53006889e-09] [-1.86737684e-09 1.07813052e-09 1.53006889e-09] [ 6.53279948e-25 2.15626104e-09 1.53006889e-09] [-1.86737684e-09 -1.07813052e-09 1.53006889e-09] [ 1.86737684e-09 -1.07813052e-09 1.53006889e-09] [-1.86737684e-09 -1.07813052e-09 -1.53006889e-09] [ 6.53279948e-25 2.15626104e-09 -1.53006889e-09] [ 1.86737684e-09 -1.07813052e-09 -1.53006889e-09] [ 1.86737684e-09 1.07813052e-09 -1.53006889e-09] [-4.53309087e-25 -2.15626104e-09 -1.53006889e-09] [-1.86737684e-09 1.07813052e-09 -1.53006889e-09] [-6.35690247e-31 4.40419123e-31 -1.49342387e-31] [ 1.74814818e-31 3.57840537e-31 1.43289689e-68] [ 2.12239815e-26 1.10674154e-09 -1.49093708e-47] [-9.58466288e-10 -5.53370769e-10 -9.75377455e-47] [ 9.58466288e-10 -5.53370769e-10 1.12447116e-46] [ 1.85571172e-25 -1.10674154e-09 2.98684775e-32] [ 9.58466288e-10 5.53370769e-10 -2.98684775e-32] [-9.58466288e-10 5.53370769e-10 5.97369549e-32]] stress = [ 2.55451476e-11 2.55451476e-11 -2.98138608e-11 -5.48342240e-34 2.19174604e-34 4.01436631e-27] energy per atom = -3.8353986888045997 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0