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 16:16:54 -16.676044 3.5187 BFGS: 1 16:16:54 -17.206767 3.6149 BFGS: 2 16:16:54 -17.752297 3.7101 BFGS: 3 16:16:54 -18.312206 3.8079 BFGS: 4 16:16:54 -18.886134 3.9011 BFGS: 5 16:16:54 -19.473804 3.9924 BFGS: 6 16:16:54 -20.074927 4.0811 BFGS: 7 16:16:54 -20.689153 4.1658 BFGS: 8 16:16:54 -21.315528 4.2459 BFGS: 9 16:16:54 -21.953170 4.3203 BFGS: 10 16:16:54 -22.600589 4.3894 BFGS: 11 16:16:54 -23.256417 4.4495 BFGS: 12 16:16:54 -23.920128 4.5101 BFGS: 13 16:16:54 -24.590087 4.5455 BFGS: 14 16:16:54 -25.263621 4.5719 BFGS: 15 16:16:55 -25.938918 4.5802 BFGS: 16 16:16:55 -26.612933 4.5685 BFGS: 17 16:16:55 -27.281801 4.5368 BFGS: 18 16:16:55 -27.941959 4.4790 BFGS: 19 16:16:55 -28.589697 4.3934 BFGS: 20 16:16:55 -29.221440 4.2779 BFGS: 21 16:16:55 -29.835079 4.1411 BFGS: 22 16:16:55 -30.424580 3.9665 BFGS: 23 16:16:55 -30.984208 3.7609 BFGS: 24 16:16:55 -31.513263 3.5061 BFGS: 25 16:16:55 -32.004765 3.1984 BFGS: 26 16:16:55 -32.457433 2.8635 BFGS: 27 16:16:55 -32.871043 2.4844 BFGS: 28 16:16:55 -33.249976 2.0806 BFGS: 29 16:16:55 -33.600808 1.6666 BFGS: 30 16:16:55 -33.934007 1.3764 BFGS: 31 16:16:55 -34.260349 1.5508 BFGS: 32 16:16:55 -34.587054 1.7319 BFGS: 33 16:16:55 -34.918719 2.1153 BFGS: 34 16:16:55 -35.253876 2.8731 BFGS: 35 16:16:55 -35.590788 3.6239 BFGS: 36 16:16:55 -35.924537 4.4038 BFGS: 37 16:16:55 -36.250239 5.1637 BFGS: 38 16:16:55 -36.564663 5.8939 BFGS: 39 16:16:55 -36.872748 6.5275 BFGS: 40 16:16:55 -37.201535 6.9634 BFGS: 41 16:16:55 -37.607749 6.8372 BFGS: 42 16:16:55 -38.093091 5.8453 BFGS: 43 16:16:55 -38.510462 4.6203 BFGS: 44 16:16:55 -38.848625 3.4180 BFGS: 45 16:16:55 -39.096537 2.3176 BFGS: 46 16:16:55 -39.254228 1.3465 BFGS: 47 16:16:55 -39.330329 0.5079 BFGS: 48 16:16:55 -39.342869 0.1683 BFGS: 49 16:16:55 -39.343844 0.1665 BFGS: 50 16:16:55 -39.344884 0.1057 BFGS: 51 16:16:55 -39.345474 0.0803 BFGS: 52 16:16:55 -39.345636 0.0381 BFGS: 53 16:16:55 -39.345668 0.0133 BFGS: 54 16:16:55 -39.345676 0.0057 BFGS: 55 16:16:55 -39.345677 0.0016 BFGS: 56 16:16:55 -39.345677 0.0002 BFGS: 57 16:16:55 -39.345677 0.0000 BFGS: 58 16:16:55 -39.345677 0.0000 BFGS: 59 16:16:55 -39.345677 0.0000 BFGS: 60 16:16:55 -39.345677 0.0000 BFGS: 61 16:16:55 -39.345677 0.0000 BFGS: 62 16:16:55 -39.345677 0.0000 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 16:16:56 -15.501941 3.3490 BFGS: 1 16:16:56 -15.936200 3.4274 BFGS: 2 16:16:56 -16.399489 3.5081 BFGS: 3 16:16:56 -16.872455 3.5898 BFGS: 4 16:16:56 -17.354913 3.6672 BFGS: 5 16:16:56 -17.847113 3.7411 BFGS: 6 16:16:56 -18.348427 3.8116 BFGS: 7 16:16:56 -18.858700 3.8783 BFGS: 8 16:16:56 -19.377959 3.9403 BFGS: 9 16:16:56 -19.905922 4.0005 BFGS: 10 16:16:56 -20.442348 4.0524 BFGS: 11 16:16:56 -20.987055 4.0963 BFGS: 12 16:16:56 -21.540584 4.1337 BFGS: 13 16:16:56 -22.103595 4.1637 BFGS: 14 16:16:56 -22.676670 4.1869 BFGS: 15 16:16:56 -23.261906 4.2045 BFGS: 16 16:16:56 -23.838456 4.2858 BFGS: 17 16:16:56 -24.406482 4.4303 BFGS: 18 16:16:56 -24.965284 4.5669 BFGS: 19 16:16:56 -25.520635 4.7095 BFGS: 20 16:16:56 -26.077033 4.8588 BFGS: 21 16:16:56 -26.641906 5.0191 BFGS: 22 16:16:56 -27.222826 5.1770 BFGS: 23 16:16:56 -27.822321 5.3361 BFGS: 24 16:16:56 -28.444148 5.4972 BFGS: 25 16:16:56 -29.092482 5.6582 BFGS: 26 16:16:56 -29.765394 5.8063 BFGS: 27 16:16:56 -30.463453 5.9409 BFGS: 28 16:16:56 -31.185574 6.0693 BFGS: 29 16:16:56 -31.930530 6.1684 BFGS: 30 16:16:56 -32.693485 6.2262 BFGS: 31 16:16:56 -33.469361 6.2375 BFGS: 32 16:16:56 -34.250672 6.1941 BFGS: 33 16:16:56 -35.025525 6.0761 BFGS: 34 16:16:56 -35.779077 5.8713 BFGS: 35 16:16:56 -36.494513 5.5732 BFGS: 36 16:16:57 -37.155265 5.1942 BFGS: 37 16:16:57 -37.745066 4.6817 BFGS: 38 16:16:57 -38.253427 4.0537 BFGS: 39 16:16:57 -38.672380 3.3196 BFGS: 40 16:16:57 -38.994831 2.4434 BFGS: 41 16:16:57 -39.214357 1.4162 BFGS: 42 16:16:57 -39.324223 0.3735 BFGS: 43 16:16:57 -39.338038 0.3528 BFGS: 44 16:16:57 -39.341997 0.2346 BFGS: 45 16:16:57 -39.344706 0.0918 BFGS: 46 16:16:57 -39.344925 0.0805 BFGS: 47 16:16:57 -39.345420 0.0729 BFGS: 48 16:16:57 -39.345597 0.0358 BFGS: 49 16:16:57 -39.345667 0.0151 BFGS: 50 16:16:57 -39.345676 0.0044 BFGS: 51 16:16:57 -39.345677 0.0014 BFGS: 52 16:16:57 -39.345677 0.0002 BFGS: 53 16:16:57 -39.345677 0.0000 BFGS: 54 16:16:57 -39.345677 0.0000 BFGS: 55 16:16:57 -39.345677 0.0000 BFGS: 56 16:16:57 -39.345677 0.0000 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