element(s): ['Cd', 'Te'] AFLOW prototype label: AB_hP6_152_a_b Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5888', '2.2875479', '0.54937094', '0.52237486'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'Te'] representative atom coordinates = [[0.54937094 0. 0.33333333] [0.52237486 0. 0.83333333]] spacegroup = 152 cell = [[4.5888, 0, 0], [-2.2944, 3.974017372886, 0], [0, 0, 10.4971]] ========================================= Step Time Energy fmax BFGS: 0 15:54:04 -10.410267 2.7938 BFGS: 1 15:54:04 -10.701137 2.8352 BFGS: 2 15:54:04 -11.071571 2.8805 BFGS: 3 15:54:04 -11.447712 2.9172 BFGS: 4 15:54:04 -11.828501 2.9433 BFGS: 5 15:54:04 -12.212581 2.9566 BFGS: 6 15:54:04 -12.598416 2.9566 BFGS: 7 15:54:04 -12.984560 2.9397 BFGS: 8 15:54:04 -13.368801 2.9101 BFGS: 9 15:54:04 -13.748658 2.8521 BFGS: 10 15:54:04 -14.122275 2.7699 BFGS: 11 15:54:04 -14.486808 2.6507 BFGS: 12 15:54:04 -14.839681 2.4991 BFGS: 13 15:54:04 -15.178409 2.3135 BFGS: 14 15:54:04 -15.502309 2.0846 BFGS: 15 15:54:04 -15.810914 1.8184 BFGS: 16 15:54:04 -16.108048 1.5262 BFGS: 17 15:54:04 -16.399076 1.3142 BFGS: 18 15:54:04 -16.693875 1.6536 BFGS: 19 15:54:04 -16.996590 2.0391 BFGS: 20 15:54:04 -17.310988 2.4702 BFGS: 21 15:54:04 -17.632556 2.9450 BFGS: 22 15:54:04 -17.954309 3.4637 BFGS: 23 15:54:04 -18.274828 4.0223 BFGS: 24 15:54:04 -18.591405 4.6157 BFGS: 25 15:54:04 -18.899349 5.2343 BFGS: 26 15:54:04 -19.193384 5.8655 BFGS: 27 15:54:04 -19.464533 6.4938 BFGS: 28 15:54:04 -19.705526 7.1018 BFGS: 29 15:54:04 -19.905514 7.6666 BFGS: 30 15:54:04 -20.061202 8.1680 BFGS: 31 15:54:05 -20.177166 8.5871 BFGS: 32 15:54:05 -20.269278 9.3177 BFGS: 33 15:54:05 -20.356283 10.1790 BFGS: 34 15:54:05 -20.449427 10.9688 BFGS: 35 15:54:05 -20.546324 11.7589 BFGS: 36 15:54:05 -20.646610 12.5542 BFGS: 37 15:54:05 -20.749829 13.3572 BFGS: 38 15:54:05 -20.855942 14.1710 BFGS: 39 15:54:05 -20.963660 15.0048 BFGS: 40 15:54:05 -21.072330 15.8557 BFGS: 41 15:54:05 -21.182134 16.7213 BFGS: 42 15:54:05 -21.293730 17.5981 BFGS: 43 15:54:05 -21.408316 18.4839 BFGS: 44 15:54:05 -21.528014 19.3694 BFGS: 45 15:54:05 -21.655650 20.2433 BFGS: 46 15:54:05 -21.791028 21.1284 BFGS: 47 15:54:05 -21.939187 21.9983 BFGS: 48 15:54:05 -22.103635 22.8448 BFGS: 49 15:54:05 -22.287939 23.6597 BFGS: 50 15:54:05 -22.494468 24.4393 BFGS: 51 15:54:05 -22.726955 25.1677 BFGS: 52 15:54:06 -22.986343 25.8515 BFGS: 53 15:54:06 -23.275277 26.4790 BFGS: 54 15:54:06 -23.599058 27.0306 BFGS: 55 15:54:06 -23.963583 27.4897 BFGS: 56 15:54:06 -24.369606 27.8444 BFGS: 57 15:54:06 -24.829119 28.0825 BFGS: 58 15:54:06 -25.352915 28.1078 BFGS: 59 15:54:06 -25.959574 27.8863 BFGS: 60 15:54:06 -26.678268 27.3226 BFGS: 61 15:54:06 -27.553264 26.2785 BFGS: 62 15:54:06 -28.683046 24.4674 BFGS: 63 15:54:06 -30.247047 21.3847 BFGS: 64 15:54:06 -31.818432 18.4615 BFGS: 65 15:54:06 -33.364624 16.6777 BFGS: 66 15:54:06 -34.702495 13.5923 BFGS: 67 15:54:06 -35.701672 10.3347 BFGS: 68 15:54:06 -36.358397 7.4003 BFGS: 69 15:54:06 -36.720939 4.8769 BFGS: 70 15:54:06 -36.838286 4.0519 BFGS: 71 15:54:06 -36.851218 4.0148 BFGS: 72 15:54:07 -36.863341 3.9467 BFGS: 73 15:54:07 -36.894181 3.7578 BFGS: 74 15:54:07 -36.960842 3.3651 BFGS: 75 15:54:07 -37.098639 2.9626 BFGS: 76 15:54:07 -37.316313 2.3850 BFGS: 77 15:54:07 -37.494355 1.2471 BFGS: 78 15:54:07 -37.540567 0.6309 BFGS: 79 15:54:07 -37.556246 0.1721 BFGS: 80 15:54:07 -37.557952 0.0676 BFGS: 81 15:54:07 -37.558062 0.0281 BFGS: 82 15:54:07 -37.558093 0.0041 BFGS: 83 15:54:07 -37.558093 0.0028 BFGS: 84 15:54:07 -37.558093 0.0008 BFGS: 85 15:54:07 -37.558093 0.0001 BFGS: 86 15:54:07 -37.558093 0.0000 BFGS: 87 15:54:07 -37.558093 0.0000 BFGS: 88 15:54:07 -37.558093 0.0000 BFGS: 89 15:54:07 -37.558093 0.0000 Minimization converged after 89 steps. Maximum force component: 1.4054291745576474e-10 eV/Angstrom Maximum stress component: 2.3331019747918042e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te'] basis = [[6.66666667e-01 5.14999418e-33 3.33333330e-01] [1.00000000e+00 6.66666667e-01 6.66666663e-01] [3.33333333e-01 3.33333333e-01 9.99999997e-01] [6.66666667e-01 5.15898254e-33 8.33333330e-01] [1.00000000e+00 6.66666667e-01 1.66666663e-01] [3.33333333e-01 3.33333333e-01 4.99999997e-01]] cellpar = Cell([[4.1503045105946095, 4.2981993812428445e-17, -8.043320152055043e-36], [-2.0751522552973047, 3.594269139616072, -2.18475084479778e-35], [-2.4066967149847348e-35, -6.461310481608466e-35, 5.0830641640461875]]) forces = [[ 6.53154570e-11 6.77138384e-28 -1.26581828e-46] [-3.26577285e-11 5.65648450e-11 2.67322040e-30] [-3.26577285e-11 -5.65648450e-11 4.70407202e-46] [ 1.40542917e-10 1.45551123e-27 -2.72373190e-46] [-7.02714587e-11 1.21713737e-10 6.68305100e-31] [-7.02714587e-11 -1.21713737e-10 1.01220145e-45]] stress = [ 3.76360690e-12 3.76360690e-12 -2.33310197e-11 3.67027907e-46 1.41343245e-46 -5.54484452e-28] energy per atom = -6.259682172407838 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_hP6_152_a_b, while relaxed is AB_cP2_221_a_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.