element(s): ['Ca', 'Zn'] AFLOW prototype label: A5B3_tI32_140_cl_ah Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8737', '1.9606157', '0.61666678', '0.82968011', '0.14786672'] model name: MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0. ] [0.82968011 0.32968011 0.14786672] [0. 0. 0.25 ] [0.61666678 0.11666678 0. ]] spacegroup = 140 cell = [[7.8737, 0, 0], [0, 7.8737, 0], [0, 0, 15.4373]] ========================================= Step Time Energy fmax BFGS: 0 16:38:13 -55.856671 0.332395 BFGS: 1 16:38:13 -55.885610 0.299011 BFGS: 2 16:38:13 -56.074355 0.306149 BFGS: 3 16:38:13 -56.096463 0.304916 BFGS: 4 16:38:14 -56.103404 0.303541 BFGS: 5 16:38:14 -56.125764 0.298694 BFGS: 6 16:38:14 -56.152163 0.291887 BFGS: 7 16:38:15 -56.181311 0.284020 BFGS: 8 16:38:15 -56.212269 0.287013 BFGS: 9 16:38:16 -56.243800 0.285115 BFGS: 10 16:38:16 -56.274761 0.280050 BFGS: 11 16:38:16 -56.304218 0.273636 BFGS: 12 16:38:17 -56.331527 0.266966 BFGS: 13 16:38:17 -56.356408 0.260367 BFGS: 14 16:38:18 -56.378970 0.253868 BFGS: 15 16:38:18 -56.399635 0.247419 BFGS: 16 16:38:18 -56.418998 0.240927 BFGS: 17 16:38:18 -56.437676 0.234284 BFGS: 18 16:38:19 -56.456199 0.227385 BFGS: 19 16:38:19 -56.474948 0.220139 BFGS: 20 16:38:19 -56.494151 0.213683 BFGS: 21 16:38:20 -56.513813 0.204341 BFGS: 22 16:38:20 -56.533537 0.195865 BFGS: 23 16:38:20 -56.553107 0.187035 BFGS: 24 16:38:20 -56.572121 0.177857 BFGS: 25 16:38:20 -56.589930 0.168341 BFGS: 26 16:38:21 -56.605480 0.158476 BFGS: 27 16:38:21 -56.616701 0.148086 BFGS: 28 16:38:21 -56.619593 0.145643 BFGS: 29 16:38:22 -56.621705 0.145735 BFGS: 30 16:38:22 -56.623294 0.146619 BFGS: 31 16:38:22 -56.624738 0.146253 BFGS: 32 16:38:22 -56.627563 0.142095 BFGS: 33 16:38:23 -56.633436 0.127633 BFGS: 34 16:38:23 -56.639282 0.110988 BFGS: 35 16:38:24 -56.644328 0.096364 BFGS: 36 16:38:24 -56.648910 0.082725 BFGS: 37 16:38:25 -56.653009 0.069679 BFGS: 38 16:38:25 -56.656556 0.057022 BFGS: 39 16:38:25 -56.659491 0.044636 BFGS: 40 16:38:25 -56.661771 0.032449 BFGS: 41 16:38:25 -56.663370 0.020422 BFGS: 42 16:38:25 -56.664278 0.012995 BFGS: 43 16:38:25 -56.664511 0.009082 BFGS: 44 16:38:26 -56.664532 0.008208 BFGS: 45 16:38:26 -56.664634 0.001438 BFGS: 46 16:38:26 -56.664643 0.000486 BFGS: 47 16:38:26 -56.664644 0.000166 BFGS: 48 16:38:26 -56.664644 0.000068 BFGS: 49 16:38:26 -56.664644 0.000013 BFGS: 50 16:38:27 -56.664644 0.000002 BFGS: 51 16:38:27 -56.664644 0.000000 BFGS: 52 16:38:27 -56.664644 0.000000 BFGS: 53 16:38:27 -56.664644 0.000000 BFGS: 54 16:38:27 -56.664644 0.000000 BFGS: 55 16:38:27 -56.664644 0.000000 BFGS: 56 16:38:27 -56.664644 0.000000 Minimization converged after 56 steps. Maximum force component: 3.924669660765848e-09 eV/Angstrom Maximum stress component: 3.3462348331450346e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 1.61964646e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [8.33591130e-01 3.33591130e-01 1.51065580e-01] [1.66408870e-01 6.66408870e-01 1.51065580e-01] [6.66408870e-01 8.33591130e-01 1.51065580e-01] [3.33591130e-01 1.66408870e-01 1.51065580e-01] [1.66408870e-01 3.33591130e-01 3.48934420e-01] [8.33591130e-01 6.66408870e-01 3.48934420e-01] [3.33591130e-01 8.33591130e-01 3.48934420e-01] [6.66408870e-01 1.66408870e-01 3.48934420e-01] [3.33591130e-01 8.33591130e-01 6.51065580e-01] [6.66408870e-01 1.66408870e-01 6.51065580e-01] [1.66408870e-01 3.33591130e-01 6.51065580e-01] [8.33591130e-01 6.66408870e-01 6.51065580e-01] [6.66408870e-01 8.33591130e-01 8.48934420e-01] [3.33591130e-01 1.66408870e-01 8.48934420e-01] [8.33591130e-01 3.33591130e-01 8.48934420e-01] [1.66408870e-01 6.66408870e-01 8.48934420e-01] [1.17235468e-33 8.09823230e-33 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [0.00000000e+00 1.61964646e-32 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [6.24396476e-01 1.24396476e-01 9.49955303e-35] [3.75603524e-01 8.75603524e-01 1.13994636e-33] [8.75603524e-01 6.24396476e-01 0.00000000e+00] [1.24396476e-01 3.75603524e-01 0.00000000e+00] [3.75603524e-01 1.24396476e-01 5.00000000e-01] [6.24396476e-01 8.75603524e-01 5.00000000e-01] [1.24396476e-01 6.24396476e-01 5.00000000e-01] [8.75603524e-01 3.75603524e-01 5.00000000e-01]] cellpar = Cell([[7.610272947111242, 5.468188374029152e-36, 1.2140760014948533e-31], [6.567831202474913e-36, 7.610272947111256, -4.7910385659313554e-17], [-3.82835425755456e-32, -9.828194773886566e-17, 16.21912052023899]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.41783646e-09 3.41783646e-09 2.16305168e-09] [-3.41783646e-09 -3.41783646e-09 2.16305168e-09] [-3.41783646e-09 3.41783646e-09 2.16305168e-09] [ 3.41783646e-09 -3.41783646e-09 2.16305168e-09] [-3.41783646e-09 3.41783646e-09 -2.16305168e-09] [ 3.41783646e-09 -3.41783646e-09 -2.16305168e-09] [ 3.41783646e-09 3.41783646e-09 -2.16305168e-09] [-3.41783646e-09 -3.41783646e-09 -2.16305168e-09] [ 3.41783646e-09 3.41783646e-09 2.16305168e-09] [-3.41783646e-09 -3.41783646e-09 2.16305168e-09] [-3.41783646e-09 3.41783646e-09 2.16305168e-09] [ 3.41783646e-09 -3.41783646e-09 2.16305168e-09] [-3.41783646e-09 3.41783646e-09 -2.16305168e-09] [ 3.41783646e-09 -3.41783646e-09 -2.16305168e-09] [ 3.41783646e-09 3.41783646e-09 -2.16305168e-09] [-3.41783646e-09 -3.41783646e-09 -2.16305168e-09] [-1.17254820e-32 2.34509641e-32 4.49811214e-31] [-9.43752070e-64 1.17254820e-32 3.99832190e-31] [-1.17254820e-32 -4.84567414e-48 7.99664381e-31] [-1.82854936e-63 -1.17254820e-32 7.74674869e-31] [ 3.92466966e-09 3.92466966e-09 -2.47077376e-26] [-3.92466966e-09 -3.92466966e-09 2.47076876e-26] [-3.92466966e-09 3.92466966e-09 -2.47076876e-26] [ 3.92466966e-09 -3.92466966e-09 2.47077126e-26] [-3.92466966e-09 3.92466966e-09 -2.47076876e-26] [ 3.92466966e-09 -3.92466966e-09 2.47077376e-26] [ 3.92466966e-09 3.92466966e-09 -2.47077126e-26] [-3.92466966e-09 -3.92466966e-09 2.47076876e-26]] stress = [ 3.34623483e-11 3.34623483e-11 -2.90186281e-11 1.04758907e-26 -7.48952348e-35 2.82182746e-50] energy per atom = -1.770770117982791 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0