element(s): ['Cd', 'Te'] AFLOW prototype label: AB_oC8_63_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1011', '1.0064087', '0.99939355', '0.27558679', '0.76612952'] Parameter values for parameter set 1: ['5.903', '1.178909', '0.98670168', '0.35194676', '0.77292975'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'Te'] representative atom coordinates = [[0. 0.27558679 0.25 ] [0. 0.76612952 0.25 ]] spacegroup = 63 cell = [[6.1011, 0, 0], [0, 6.1402, 0], [0, 0, 6.0974]] ========================================= Step Time Energy fmax BFGS: 0 12:01:34 -16.676044 3.518689 BFGS: 1 12:01:34 -17.206767 3.614890 BFGS: 2 12:01:34 -17.752297 3.710095 BFGS: 3 12:01:34 -18.312206 3.807934 BFGS: 4 12:01:34 -18.886134 3.901086 BFGS: 5 12:01:34 -19.473804 3.992367 BFGS: 6 12:01:34 -20.074927 4.081061 BFGS: 7 12:01:34 -20.689153 4.165816 BFGS: 8 12:01:34 -21.315528 4.245941 BFGS: 9 12:01:34 -21.953170 4.320302 BFGS: 10 12:01:34 -22.600589 4.389386 BFGS: 11 12:01:34 -23.256417 4.449486 BFGS: 12 12:01:34 -23.920128 4.510126 BFGS: 13 12:01:34 -24.590087 4.545545 BFGS: 14 12:01:34 -25.263621 4.571878 BFGS: 15 12:01:34 -25.938918 4.580173 BFGS: 16 12:01:34 -26.612933 4.568531 BFGS: 17 12:01:34 -27.281801 4.536805 BFGS: 18 12:01:34 -27.941959 4.478960 BFGS: 19 12:01:34 -28.589697 4.393375 BFGS: 20 12:01:34 -29.221440 4.277950 BFGS: 21 12:01:34 -29.835079 4.141142 BFGS: 22 12:01:34 -30.424580 3.966512 BFGS: 23 12:01:34 -30.984208 3.760930 BFGS: 24 12:01:34 -31.513263 3.506082 BFGS: 25 12:01:34 -32.004765 3.198398 BFGS: 26 12:01:34 -32.457433 2.863508 BFGS: 27 12:01:34 -32.871043 2.484395 BFGS: 28 12:01:34 -33.249976 2.080630 BFGS: 29 12:01:34 -33.600808 1.666616 BFGS: 30 12:01:34 -33.934007 1.376381 BFGS: 31 12:01:34 -34.260349 1.550820 BFGS: 32 12:01:34 -34.587054 1.731852 BFGS: 33 12:01:34 -34.918719 2.115258 BFGS: 34 12:01:34 -35.253876 2.873135 BFGS: 35 12:01:34 -35.590788 3.623856 BFGS: 36 12:01:34 -35.924537 4.403766 BFGS: 37 12:01:34 -36.250239 5.163707 BFGS: 38 12:01:34 -36.564663 5.893940 BFGS: 39 12:01:35 -36.872748 6.527548 BFGS: 40 12:01:35 -37.201535 6.963416 BFGS: 41 12:01:35 -37.607749 6.837202 BFGS: 42 12:01:35 -38.093091 5.845279 BFGS: 43 12:01:35 -38.510462 4.620308 BFGS: 44 12:01:35 -38.848625 3.418016 BFGS: 45 12:01:35 -39.096537 2.317614 BFGS: 46 12:01:35 -39.254228 1.346478 BFGS: 47 12:01:35 -39.330329 0.507855 BFGS: 48 12:01:35 -39.342869 0.168343 BFGS: 49 12:01:35 -39.343844 0.166537 BFGS: 50 12:01:35 -39.344884 0.105662 BFGS: 51 12:01:35 -39.345474 0.080257 BFGS: 52 12:01:35 -39.345636 0.038128 BFGS: 53 12:01:35 -39.345668 0.013284 BFGS: 54 12:01:35 -39.345676 0.005660 BFGS: 55 12:01:35 -39.345677 0.001606 BFGS: 56 12:01:35 -39.345677 0.000184 BFGS: 57 12:01:35 -39.345677 0.000024 BFGS: 58 12:01:35 -39.345677 0.000010 BFGS: 59 12:01:35 -39.345677 0.000004 BFGS: 60 12:01:35 -39.345677 0.000001 BFGS: 61 12:01:35 -39.345677 0.000000 BFGS: 62 12:01:35 -39.345677 0.000000 Minimization converged after 62 steps. Maximum force component: 2.874437534064601e-09 eV/Angstrom Maximum stress component: 3.0797880689673363e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te'] basis = [[0.00000000e+00 3.72415158e-01 2.50000000e-01] [0.00000000e+00 6.27584842e-01 7.50000000e-01] [5.00000000e-01 8.72415158e-01 2.50000000e-01] [5.00000000e-01 1.27584842e-01 7.50000000e-01] [1.86021981e-36 8.58166126e-01 2.50000000e-01] [2.57139389e-38 1.41833874e-01 7.50000000e-01] [5.00000000e-01 3.58166126e-01 2.50000000e-01] [5.00000000e-01 6.41833874e-01 7.50000000e-01]] cellpar = Cell([[5.021330680620225, 6.9760686125534e-36, 0.0], [1.8176728418172032e-35, 5.20654104132296, 0.0], [0.0, 0.0, 4.551270608361758]]) forces = [[-1.23785358e-31 2.87443753e-09 -3.50617134e-33] [ 1.23785358e-31 -2.87443753e-09 0.00000000e+00] [ 1.23785358e-31 2.87443753e-09 0.00000000e+00] [-1.23785358e-31 -2.87443753e-09 -6.57407126e-33] [ 2.62450558e-45 7.51763226e-10 0.00000000e+00] [-2.62450558e-45 -7.51763226e-10 0.00000000e+00] [ 2.62450558e-45 7.51763226e-10 1.40246854e-32] [-2.62450558e-45 -7.51763226e-10 0.00000000e+00]] stress = [-6.41568847e-11 2.69198952e-11 -3.07978807e-10 0.00000000e+00 0.00000000e+00 -1.88587252e-33] energy per atom = -4.918209658297955 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'Te'] representative atom coordinates = [[0. 0.35194676 0.25 ] [0. 0.77292975 0.25 ]] spacegroup = 63 cell = [[5.903, 0, 0], [0, 6.9591, 0], [0, 0, 5.8245]] ========================================= Step Time Energy fmax BFGS: 0 12:01:37 -15.501941 3.348952 BFGS: 1 12:01:37 -15.936200 3.427372 BFGS: 2 12:01:37 -16.399489 3.508064 BFGS: 3 12:01:37 -16.872455 3.589815 BFGS: 4 12:01:37 -17.354913 3.667157 BFGS: 5 12:01:38 -17.847113 3.741091 BFGS: 6 12:01:38 -18.348427 3.811572 BFGS: 7 12:01:38 -18.858700 3.878260 BFGS: 8 12:01:38 -19.377959 3.940270 BFGS: 9 12:01:38 -19.905922 4.000502 BFGS: 10 12:01:38 -20.442348 4.052404 BFGS: 11 12:01:38 -20.987055 4.096255 BFGS: 12 12:01:38 -21.540584 4.133743 BFGS: 13 12:01:38 -22.103595 4.163659 BFGS: 14 12:01:38 -22.676670 4.186944 BFGS: 15 12:01:38 -23.261906 4.204530 BFGS: 16 12:01:38 -23.838456 4.285766 BFGS: 17 12:01:38 -24.406482 4.430345 BFGS: 18 12:01:38 -24.965284 4.566931 BFGS: 19 12:01:38 -25.520635 4.709505 BFGS: 20 12:01:38 -26.077033 4.858798 BFGS: 21 12:01:38 -26.641906 5.019092 BFGS: 22 12:01:38 -27.222826 5.177005 BFGS: 23 12:01:38 -27.822321 5.336103 BFGS: 24 12:01:38 -28.444148 5.497235 BFGS: 25 12:01:38 -29.092482 5.658215 BFGS: 26 12:01:38 -29.765394 5.806315 BFGS: 27 12:01:38 -30.463453 5.940871 BFGS: 28 12:01:38 -31.185574 6.069341 BFGS: 29 12:01:38 -31.930530 6.168425 BFGS: 30 12:01:38 -32.693485 6.226197 BFGS: 31 12:01:38 -33.469361 6.237474 BFGS: 32 12:01:38 -34.250672 6.194135 BFGS: 33 12:01:38 -35.025525 6.076054 BFGS: 34 12:01:38 -35.779077 5.871294 BFGS: 35 12:01:38 -36.494513 5.573224 BFGS: 36 12:01:38 -37.155265 5.194199 BFGS: 37 12:01:38 -37.745066 4.681715 BFGS: 38 12:01:38 -38.253427 4.053674 BFGS: 39 12:01:39 -38.672380 3.319553 BFGS: 40 12:01:39 -38.994831 2.443385 BFGS: 41 12:01:39 -39.214357 1.416234 BFGS: 42 12:01:39 -39.324223 0.373494 BFGS: 43 12:01:39 -39.338038 0.352767 BFGS: 44 12:01:39 -39.341997 0.234557 BFGS: 45 12:01:39 -39.344706 0.091834 BFGS: 46 12:01:39 -39.344925 0.080516 BFGS: 47 12:01:39 -39.345420 0.072909 BFGS: 48 12:01:39 -39.345597 0.035843 BFGS: 49 12:01:39 -39.345667 0.015058 BFGS: 50 12:01:39 -39.345676 0.004427 BFGS: 51 12:01:39 -39.345677 0.001368 BFGS: 52 12:01:39 -39.345677 0.000217 BFGS: 53 12:01:39 -39.345677 0.000025 BFGS: 54 12:01:39 -39.345677 0.000001 BFGS: 55 12:01:39 -39.345677 0.000000 BFGS: 56 12:01:39 -39.345677 0.000000 Minimization converged after 56 steps. Maximum force component: 2.146811372369265e-09 eV/Angstrom Maximum stress component: 2.1804283124229562e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te'] basis = [[2.96224576e-36 3.72415159e-01 2.50000000e-01] [2.00900195e-35 6.27584841e-01 7.50000000e-01] [5.00000000e-01 8.72415159e-01 2.50000000e-01] [5.00000000e-01 1.27584841e-01 7.50000000e-01] [9.01802292e-37 8.58166126e-01 2.50000000e-01] [3.70578468e-37 1.41833874e-01 7.50000000e-01] [5.00000000e-01 3.58166126e-01 2.50000000e-01] [5.00000000e-01 6.41833874e-01 7.50000000e-01]] cellpar = Cell([[5.021330680574359, -6.633589194426281e-37, 0.0], [9.725454007983639e-37, 5.206541041306575, 0.0], [0.0, 0.0, 4.551270608718625]]) forces = [[ 9.67073112e-33 1.21208677e-09 0.00000000e+00] [-1.93414622e-32 -1.21208677e-09 0.00000000e+00] [-4.64195094e-32 1.21208677e-09 0.00000000e+00] [-1.54731698e-32 -1.21208677e-09 0.00000000e+00] [-3.09463396e-32 -2.14681137e-09 -8.97579863e-31] [ 1.54731698e-32 2.14681137e-09 8.97579863e-31] [-3.86829245e-32 -2.14681137e-09 -8.97579863e-31] [ 2.32097547e-32 2.14681137e-09 8.97579863e-31]] stress = [-2.18042831e-10 2.08762296e-10 1.53510115e-10 0.00000000e+00 0.00000000e+00 8.26539247e-47] energy per atom = -4.918209658297948 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0