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 16:53:01 -55.856671 0.3324 BFGS: 1 16:53:01 -55.885610 0.2990 BFGS: 2 16:53:01 -56.074355 0.3061 BFGS: 3 16:53:01 -56.096463 0.3049 BFGS: 4 16:53:01 -56.103404 0.3035 BFGS: 5 16:53:01 -56.125764 0.2987 BFGS: 6 16:53:01 -56.152163 0.2919 BFGS: 7 16:53:02 -56.181311 0.2840 BFGS: 8 16:53:02 -56.212269 0.2870 BFGS: 9 16:53:02 -56.243800 0.2851 BFGS: 10 16:53:02 -56.274761 0.2800 BFGS: 11 16:53:02 -56.304218 0.2736 BFGS: 12 16:53:02 -56.331527 0.2670 BFGS: 13 16:53:02 -56.356408 0.2604 BFGS: 14 16:53:02 -56.378970 0.2539 BFGS: 15 16:53:02 -56.399635 0.2474 BFGS: 16 16:53:02 -56.418998 0.2409 BFGS: 17 16:53:02 -56.437676 0.2343 BFGS: 18 16:53:02 -56.456199 0.2274 BFGS: 19 16:53:02 -56.474948 0.2201 BFGS: 20 16:53:02 -56.494151 0.2137 BFGS: 21 16:53:02 -56.513813 0.2043 BFGS: 22 16:53:02 -56.533537 0.1959 BFGS: 23 16:53:02 -56.553107 0.1870 BFGS: 24 16:53:02 -56.572121 0.1779 BFGS: 25 16:53:02 -56.589930 0.1683 BFGS: 26 16:53:02 -56.605480 0.1585 BFGS: 27 16:53:02 -56.616701 0.1481 BFGS: 28 16:53:03 -56.619593 0.1456 BFGS: 29 16:53:03 -56.621705 0.1457 BFGS: 30 16:53:03 -56.623294 0.1466 BFGS: 31 16:53:03 -56.624738 0.1463 BFGS: 32 16:53:03 -56.627563 0.1421 BFGS: 33 16:53:03 -56.633436 0.1276 BFGS: 34 16:53:03 -56.639282 0.1110 BFGS: 35 16:53:03 -56.644328 0.0964 BFGS: 36 16:53:03 -56.648910 0.0827 BFGS: 37 16:53:03 -56.653009 0.0697 BFGS: 38 16:53:03 -56.656556 0.0570 BFGS: 39 16:53:03 -56.659491 0.0446 BFGS: 40 16:53:03 -56.661771 0.0324 BFGS: 41 16:53:03 -56.663370 0.0204 BFGS: 42 16:53:03 -56.664278 0.0130 BFGS: 43 16:53:03 -56.664511 0.0091 BFGS: 44 16:53:04 -56.664532 0.0082 BFGS: 45 16:53:04 -56.664634 0.0014 BFGS: 46 16:53:04 -56.664643 0.0005 BFGS: 47 16:53:04 -56.664644 0.0002 BFGS: 48 16:53:04 -56.664644 0.0001 BFGS: 49 16:53:04 -56.664644 0.0000 BFGS: 50 16:53:04 -56.664644 0.0000 BFGS: 51 16:53:04 -56.664644 0.0000 BFGS: 52 16:53:04 -56.664644 0.0000 BFGS: 53 16:53:04 -56.664644 0.0000 BFGS: 54 16:53:04 -56.664644 0.0000 BFGS: 55 16:53:04 -56.664644 0.0000 BFGS: 56 16:53:04 -56.664644 0.0000 Minimization converged after 56 steps. Maximum force component: 3.9246678914563215e-09 eV/Angstrom Maximum stress component: 3.346249866972907e-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] [2.15780255e-48 0.00000000e+00 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] [0.00000000e+00 0.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [8.89420302e-34 1.78161111e-32 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [6.24396476e-01 1.24396476e-01 0.00000000e+00] [3.75603524e-01 8.75603524e-01 0.00000000e+00] [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([[7.610272947111246, -2.8505455317750527e-36, 4.7257069053886993e-32], [-3.817619560795225e-36, 7.610272947111257, 7.371778391996322e-17], [-8.170713027235374e-32, 1.478527014120629e-16, 16.219120520238995]]) 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] [ 3.41783872e-09 3.41783872e-09 2.16305499e-09] [-3.41783872e-09 -3.41783872e-09 2.16305499e-09] [-3.41783872e-09 3.41783872e-09 2.16305499e-09] [ 3.41783872e-09 -3.41783872e-09 2.16305499e-09] [-3.41783872e-09 3.41783872e-09 -2.16305499e-09] [ 3.41783872e-09 -3.41783872e-09 -2.16305499e-09] [ 3.41783872e-09 3.41783872e-09 -2.16305499e-09] [-3.41783872e-09 -3.41783872e-09 -2.16305499e-09] [ 3.41783872e-09 3.41783872e-09 2.16305499e-09] [-3.41783872e-09 -3.41783872e-09 2.16305499e-09] [-3.41783872e-09 3.41783872e-09 2.16305499e-09] [ 3.41783872e-09 -3.41783872e-09 2.16305499e-09] [-3.41783872e-09 3.41783872e-09 -2.16305499e-09] [ 3.41783872e-09 -3.41783872e-09 -2.16305499e-09] [ 3.41783872e-09 3.41783872e-09 -2.16305499e-09] [-3.41783872e-09 -3.41783872e-09 -2.16305499e-09] [-5.03553186e-64 -1.17254820e-32 9.99580476e-32] [-7.55332721e-64 -1.17254820e-32 1.49937071e-31] [-1.76246262e-63 1.17254820e-32 3.49853167e-31] [-1.51068309e-63 1.17254820e-32 2.99874143e-31] [ 3.92466789e-09 3.92466789e-09 3.80167468e-26] [-3.92466789e-09 -3.92466789e-09 -3.80167968e-26] [-3.92466789e-09 3.92466789e-09 3.80167718e-26] [ 3.92466789e-09 -3.92466789e-09 -3.80167468e-26] [-3.92466789e-09 3.92466789e-09 3.80167468e-26] [ 3.92466789e-09 -3.92466789e-09 -3.80167468e-26] [ 3.92466789e-09 3.92466789e-09 3.80167468e-26] [-3.92466789e-09 -3.92466789e-09 -3.80167968e-26]] stress = [ 3.34624987e-11 3.34624987e-11 -2.90185090e-11 -9.17172307e-27 4.99301576e-35 2.21734442e-50] energy per atom = -1.770770117982789 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0