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 11:27:25 -10.410267 2.793762 BFGS: 1 11:27:25 -10.701137 2.835154 BFGS: 2 11:27:25 -11.071571 2.880467 BFGS: 3 11:27:25 -11.447712 2.917219 BFGS: 4 11:27:25 -11.828501 2.943318 BFGS: 5 11:27:25 -12.212581 2.956583 BFGS: 6 11:27:25 -12.598416 2.956554 BFGS: 7 11:27:25 -12.984560 2.939740 BFGS: 8 11:27:25 -13.368801 2.910059 BFGS: 9 11:27:25 -13.748658 2.852143 BFGS: 10 11:27:25 -14.122275 2.769937 BFGS: 11 11:27:25 -14.486808 2.650734 BFGS: 12 11:27:25 -14.839681 2.499119 BFGS: 13 11:27:25 -15.178409 2.313468 BFGS: 14 11:27:25 -15.502309 2.084644 BFGS: 15 11:27:25 -15.810914 1.818416 BFGS: 16 11:27:25 -16.108048 1.526179 BFGS: 17 11:27:25 -16.399076 1.314236 BFGS: 18 11:27:25 -16.693875 1.653599 BFGS: 19 11:27:25 -16.996590 2.039146 BFGS: 20 11:27:25 -17.310988 2.470202 BFGS: 21 11:27:25 -17.632556 2.945049 BFGS: 22 11:27:25 -17.954309 3.463661 BFGS: 23 11:27:25 -18.274828 4.022325 BFGS: 24 11:27:25 -18.591405 4.615728 BFGS: 25 11:27:25 -18.899349 5.234274 BFGS: 26 11:27:25 -19.193384 5.865489 BFGS: 27 11:27:26 -19.464533 6.493798 BFGS: 28 11:27:26 -19.705526 7.101779 BFGS: 29 11:27:26 -19.905514 7.666584 BFGS: 30 11:27:26 -20.061202 8.167982 BFGS: 31 11:27:26 -20.177166 8.587132 BFGS: 32 11:27:26 -20.269278 9.317691 BFGS: 33 11:27:26 -20.356283 10.179018 BFGS: 34 11:27:26 -20.449427 10.968802 BFGS: 35 11:27:26 -20.546324 11.758869 BFGS: 36 11:27:26 -20.646610 12.554157 BFGS: 37 11:27:26 -20.749829 13.357210 BFGS: 38 11:27:26 -20.855942 14.171022 BFGS: 39 11:27:26 -20.963660 15.004811 BFGS: 40 11:27:26 -21.072330 15.855724 BFGS: 41 11:27:26 -21.182134 16.721276 BFGS: 42 11:27:26 -21.293730 17.598078 BFGS: 43 11:27:26 -21.408316 18.483911 BFGS: 44 11:27:26 -21.528014 19.369406 BFGS: 45 11:27:26 -21.655650 20.243334 BFGS: 46 11:27:26 -21.791028 21.128408 BFGS: 47 11:27:26 -21.939187 21.998285 BFGS: 48 11:27:26 -22.103635 22.844842 BFGS: 49 11:27:26 -22.287939 23.659691 BFGS: 50 11:27:27 -22.494468 24.439287 BFGS: 51 11:27:27 -22.726955 25.167674 BFGS: 52 11:27:27 -22.986343 25.851475 BFGS: 53 11:27:27 -23.275277 26.478968 BFGS: 54 11:27:27 -23.599058 27.030623 BFGS: 55 11:27:27 -23.963583 27.489698 BFGS: 56 11:27:27 -24.369606 27.844445 BFGS: 57 11:27:27 -24.829119 28.082523 BFGS: 58 11:27:27 -25.352915 28.107772 BFGS: 59 11:27:27 -25.959574 27.886298 BFGS: 60 11:27:27 -26.678268 27.322634 BFGS: 61 11:27:27 -27.553264 26.278470 BFGS: 62 11:27:27 -28.683046 24.467430 BFGS: 63 11:27:27 -30.247047 21.384678 BFGS: 64 11:27:27 -31.818432 18.461521 BFGS: 65 11:27:27 -33.364624 16.677698 BFGS: 66 11:27:27 -34.702495 13.592322 BFGS: 67 11:27:27 -35.701672 10.334721 BFGS: 68 11:27:28 -36.358397 7.400294 BFGS: 69 11:27:28 -36.720939 4.876944 BFGS: 70 11:27:28 -36.838286 4.051850 BFGS: 71 11:27:28 -36.851218 4.014833 BFGS: 72 11:27:28 -36.863341 3.946656 BFGS: 73 11:27:28 -36.894181 3.757831 BFGS: 74 11:27:28 -36.960842 3.365091 BFGS: 75 11:27:28 -37.098639 2.962555 BFGS: 76 11:27:28 -37.316313 2.385006 BFGS: 77 11:27:28 -37.494355 1.247146 BFGS: 78 11:27:28 -37.540567 0.630933 BFGS: 79 11:27:28 -37.556246 0.172067 BFGS: 80 11:27:28 -37.557952 0.067638 BFGS: 81 11:27:28 -37.558062 0.028112 BFGS: 82 11:27:28 -37.558093 0.004062 BFGS: 83 11:27:28 -37.558093 0.002801 BFGS: 84 11:27:28 -37.558093 0.000794 BFGS: 85 11:27:28 -37.558093 0.000093 BFGS: 86 11:27:28 -37.558093 0.000006 BFGS: 87 11:27:28 -37.558093 0.000001 BFGS: 88 11:27:28 -37.558093 0.000000 BFGS: 89 11:27:28 -37.558093 0.000000 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.