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_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_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 18:14:47 -97.326960 2.4528 BFGS: 1 18:14:48 -98.148840 2.2289 BFGS: 2 18:14:48 -99.080766 2.0002 BFGS: 3 18:14:48 -99.783623 1.9299 BFGS: 4 18:14:48 -100.287447 1.8874 BFGS: 5 18:14:48 -100.631911 1.8494 BFGS: 6 18:14:48 -100.879594 1.8072 BFGS: 7 18:14:48 -101.079841 1.7579 BFGS: 8 18:14:48 -101.259858 1.7021 BFGS: 9 18:14:48 -101.431793 1.6410 BFGS: 10 18:14:48 -101.600336 1.5755 BFGS: 11 18:14:48 -101.766927 1.5063 BFGS: 12 18:14:48 -101.931652 1.4346 BFGS: 13 18:14:48 -102.093967 1.3607 BFGS: 14 18:14:48 -102.253032 1.2851 BFGS: 15 18:14:48 -102.407901 1.2082 BFGS: 16 18:14:48 -102.557613 1.1301 BFGS: 17 18:14:48 -102.701268 1.0517 BFGS: 18 18:14:48 -102.838047 0.9795 BFGS: 19 18:14:48 -102.967226 0.9303 BFGS: 20 18:14:48 -103.088184 0.8756 BFGS: 21 18:14:48 -103.200425 0.8168 BFGS: 22 18:14:48 -103.303569 0.7549 BFGS: 23 18:14:48 -103.397346 0.6910 BFGS: 24 18:14:48 -103.481584 0.6259 BFGS: 25 18:14:48 -103.556208 0.5602 BFGS: 26 18:14:48 -103.621226 0.4948 BFGS: 27 18:14:48 -103.676679 0.4300 BFGS: 28 18:14:48 -103.722560 0.3661 BFGS: 29 18:14:48 -103.758899 0.3023 BFGS: 30 18:14:48 -103.785630 0.2361 BFGS: 31 18:14:48 -103.802651 0.1655 BFGS: 32 18:14:48 -103.809663 0.0927 BFGS: 33 18:14:48 -103.811154 0.0668 BFGS: 34 18:14:48 -103.813840 0.0383 BFGS: 35 18:14:48 -103.814392 0.0306 BFGS: 36 18:14:48 -103.814529 0.0380 BFGS: 37 18:14:48 -103.814613 0.0410 BFGS: 38 18:14:48 -103.814810 0.0442 BFGS: 39 18:14:48 -103.815153 0.0453 BFGS: 40 18:14:48 -103.815665 0.0416 BFGS: 41 18:14:49 -103.816169 0.0334 BFGS: 42 18:14:49 -103.816548 0.0264 BFGS: 43 18:14:49 -103.816893 0.0267 BFGS: 44 18:14:49 -103.817329 0.0261 BFGS: 45 18:14:49 -103.817819 0.0268 BFGS: 46 18:14:49 -103.818293 0.0347 BFGS: 47 18:14:49 -103.818755 0.0331 BFGS: 48 18:14:49 -103.819252 0.0285 BFGS: 49 18:14:49 -103.819670 0.0182 BFGS: 50 18:14:49 -103.819869 0.0137 BFGS: 51 18:14:49 -103.819928 0.0113 BFGS: 52 18:14:49 -103.819956 0.0078 BFGS: 53 18:14:49 -103.819980 0.0033 BFGS: 54 18:14:49 -103.819991 0.0011 BFGS: 55 18:14:49 -103.819993 0.0004 BFGS: 56 18:14:49 -103.819993 0.0001 BFGS: 57 18:14:49 -103.819993 0.0000 BFGS: 58 18:14:49 -103.819993 0.0000 BFGS: 59 18:14:50 -103.819993 0.0000 BFGS: 60 18:14:50 -103.819993 0.0000 BFGS: 61 18:14:50 -103.819993 0.0000 Minimization converged after 61 steps. Maximum force component: 1.826373652581809e-09 eV/Angstrom Maximum stress component: 5.6568969741543396e-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 ] [0.53802961 0.07605923 0.25 ] [0.92394077 0.46197039 0.25 ] [0.53802961 0.46197039 0.25 ] [0.46197039 0.92394077 0.75 ] [0.07605923 0.53802961 0.75 ] [0.46197039 0.53802961 0.75 ] [0.19715236 0.39430472 0.44815461] [0.60569528 0.80284764 0.44815461] [0.19715236 0.80284764 0.44815461] [0.80284764 0.60569528 0.94815461] [0.39430472 0.19715236 0.94815461] [0.80284764 0.19715236 0.94815461] [0.39430472 0.19715236 0.55184539] [0.80284764 0.60569528 0.55184539] [0.80284764 0.19715236 0.55184539] [0.60569528 0.80284764 0.05184539] [0.19715236 0.39430472 0.05184539] [0.19715236 0.80284764 0.05184539] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ] [0.88744838 0.77489677 0.25 ] [0.22510323 0.11255162 0.25 ] [0.88744838 0.11255162 0.25 ] [0.11255162 0.22510323 0.75 ] [0.77489677 0.88744838 0.75 ] [0.11255162 0.88744838 0.75 ]] cellpar = Cell([[7.968063245903692, 3.1972095809734047e-18, 2.458587845631344e-37], [-3.984031622951846, 6.900545189913685, 6.299345218969228e-37], [1.5152229670311427e-36, 1.0498901422253875e-35, 7.990945738508525]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.11777510e-26 -1.82637365e-09 1.31328014e-31] [ 1.58168598e-09 9.13186826e-10 1.31328014e-31] [-1.58168598e-09 9.13186826e-10 5.08268396e-47] [ 2.47147358e-25 1.82637365e-09 7.87968086e-31] [-1.58168598e-09 -9.13186826e-10 2.62656029e-31] [ 1.58168598e-09 -9.13186826e-10 5.25312057e-31] [-2.80293212e-25 1.05161632e-09 -4.20953464e-10] [-9.10726450e-10 -5.25808161e-10 -4.20953464e-10] [ 9.10726450e-10 -5.25808161e-10 -4.20953464e-10] [ 1.77308408e-25 -1.05161632e-09 -4.20953464e-10] [ 9.10726450e-10 5.25808161e-10 -4.20953464e-10] [-9.10726450e-10 5.25808161e-10 -4.20953464e-10] [ 9.10726450e-10 5.25808161e-10 4.20953464e-10] [ 7.39108313e-26 -1.05161632e-09 4.20953464e-10] [-9.10726450e-10 5.25808161e-10 4.20953464e-10] [-9.10726450e-10 -5.25808161e-10 4.20953464e-10] [-2.80293212e-25 1.05161632e-09 4.20953464e-10] [ 9.10726450e-10 -5.25808161e-10 4.20953464e-10] [-4.25593836e-31 2.83519288e-31 3.28320036e-32] [-3.92855849e-31 2.26815430e-31 1.26242639e-68] [-1.26802515e-25 1.03143617e-09 2.62656029e-31] [-8.93249927e-10 -5.15718086e-10 3.28320036e-31] [ 8.93249927e-10 -5.15718086e-10 3.93984043e-31] [ 1.26802515e-25 -1.03143617e-09 -2.62656029e-31] [ 8.93249927e-10 5.15718086e-10 -2.62656029e-31] [-8.93249927e-10 5.15718086e-10 2.87042253e-47]] stress = [ 5.65689697e-11 5.65689697e-11 3.81649433e-11 -8.94126291e-34 1.64397553e-47 -1.71863400e-26] energy per atom = -3.7078569097050336 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0