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 12:10:21 -10.410267 2.793762 BFGS: 1 12:10:21 -10.701137 2.835154 BFGS: 2 12:10:21 -11.071571 2.880467 BFGS: 3 12:10:21 -11.447712 2.917219 BFGS: 4 12:10:21 -11.828501 2.943318 BFGS: 5 12:10:21 -12.212581 2.956583 BFGS: 6 12:10:21 -12.598416 2.956554 BFGS: 7 12:10:21 -12.984560 2.939740 BFGS: 8 12:10:21 -13.368801 2.910059 BFGS: 9 12:10:21 -13.748658 2.852143 BFGS: 10 12:10:21 -14.122275 2.769937 BFGS: 11 12:10:21 -14.486808 2.650734 BFGS: 12 12:10:21 -14.839681 2.499119 BFGS: 13 12:10:21 -15.178409 2.313468 BFGS: 14 12:10:21 -15.502309 2.084644 BFGS: 15 12:10:21 -15.810914 1.818416 BFGS: 16 12:10:21 -16.108048 1.526179 BFGS: 17 12:10:21 -16.399076 1.314236 BFGS: 18 12:10:21 -16.693875 1.653599 BFGS: 19 12:10:21 -16.996590 2.039146 BFGS: 20 12:10:21 -17.310988 2.470202 BFGS: 21 12:10:21 -17.632556 2.945049 BFGS: 22 12:10:21 -17.954309 3.463661 BFGS: 23 12:10:21 -18.274828 4.022325 BFGS: 24 12:10:21 -18.591405 4.615728 BFGS: 25 12:10:21 -18.899349 5.234274 BFGS: 26 12:10:21 -19.193384 5.865489 BFGS: 27 12:10:21 -19.464533 6.493798 BFGS: 28 12:10:21 -19.705526 7.101779 BFGS: 29 12:10:21 -19.905514 7.666584 BFGS: 30 12:10:21 -20.061202 8.167982 BFGS: 31 12:10:21 -20.177166 8.587132 BFGS: 32 12:10:21 -20.269278 9.317691 BFGS: 33 12:10:21 -20.356283 10.179018 BFGS: 34 12:10:21 -20.449427 10.968802 BFGS: 35 12:10:21 -20.546324 11.758869 BFGS: 36 12:10:21 -20.646610 12.554157 BFGS: 37 12:10:21 -20.749829 13.357210 BFGS: 38 12:10:21 -20.855942 14.171022 BFGS: 39 12:10:21 -20.963660 15.004811 BFGS: 40 12:10:21 -21.072330 15.855724 BFGS: 41 12:10:21 -21.182134 16.721276 BFGS: 42 12:10:21 -21.293730 17.598078 BFGS: 43 12:10:21 -21.408316 18.483911 BFGS: 44 12:10:21 -21.528014 19.369406 BFGS: 45 12:10:21 -21.655650 20.243334 BFGS: 46 12:10:21 -21.791028 21.128408 BFGS: 47 12:10:21 -21.939187 21.998285 BFGS: 48 12:10:21 -22.103635 22.844842 BFGS: 49 12:10:21 -22.287939 23.659691 BFGS: 50 12:10:21 -22.494468 24.439287 BFGS: 51 12:10:21 -22.726955 25.167674 BFGS: 52 12:10:21 -22.986343 25.851475 BFGS: 53 12:10:21 -23.275277 26.478968 BFGS: 54 12:10:22 -23.599058 27.030623 BFGS: 55 12:10:22 -23.963583 27.489698 BFGS: 56 12:10:22 -24.369606 27.844445 BFGS: 57 12:10:22 -24.829119 28.082523 BFGS: 58 12:10:22 -25.352915 28.107772 BFGS: 59 12:10:22 -25.959574 27.886298 BFGS: 60 12:10:22 -26.678268 27.322634 BFGS: 61 12:10:22 -27.553264 26.278470 BFGS: 62 12:10:22 -28.683046 24.467430 BFGS: 63 12:10:22 -30.247047 21.384678 BFGS: 64 12:10:22 -31.818432 18.461521 BFGS: 65 12:10:22 -33.364624 16.677698 BFGS: 66 12:10:22 -34.702495 13.592322 BFGS: 67 12:10:22 -35.701672 10.334721 BFGS: 68 12:10:22 -36.358397 7.400294 BFGS: 69 12:10:22 -36.720939 4.876944 BFGS: 70 12:10:22 -36.838286 4.051850 BFGS: 71 12:10:22 -36.851218 4.014833 BFGS: 72 12:10:22 -36.863341 3.946656 BFGS: 73 12:10:22 -36.894181 3.757831 BFGS: 74 12:10:22 -36.960842 3.365091 BFGS: 75 12:10:22 -37.098639 2.962555 BFGS: 76 12:10:22 -37.316313 2.385006 BFGS: 77 12:10:22 -37.494355 1.247146 BFGS: 78 12:10:22 -37.540567 0.630933 BFGS: 79 12:10:22 -37.556246 0.172067 BFGS: 80 12:10:22 -37.557952 0.067638 BFGS: 81 12:10:22 -37.558062 0.028112 BFGS: 82 12:10:22 -37.558093 0.004062 BFGS: 83 12:10:22 -37.558093 0.002801 BFGS: 84 12:10:22 -37.558093 0.000794 BFGS: 85 12:10:22 -37.558093 0.000093 BFGS: 86 12:10:22 -37.558093 0.000006 BFGS: 87 12:10:22 -37.558093 0.000001 BFGS: 88 12:10:22 -37.558093 0.000000 BFGS: 89 12:10:22 -37.558093 0.000000 Minimization converged after 89 steps. Maximum force component: 1.4056286634259023e-10 eV/Angstrom Maximum stress component: 2.333139457766249e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te'] basis = [[6.66666667e-01 1.70882085e-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 1.70005114e-33 8.33333330e-01] [1.00000000e+00 6.66666667e-01 1.66666663e-01] [3.33333333e-01 3.33333333e-01 4.99999997e-01]] cellpar = Cell([[4.15030451059461, 7.233774399235446e-17, 7.300474213944233e-36], [-2.075152255297305, 3.594269139616074, 1.157074365331374e-35], [2.2686006449796617e-35, 6.304137582383058e-35, 5.083064164046187]]) forces = [[ 6.53370276e-11 1.13879190e-27 -5.34644080e-30] [-3.26685138e-11 5.65835257e-11 3.34152550e-30] [-3.26685138e-11 -5.65835257e-11 2.67322040e-30] [ 1.40562866e-10 2.44994087e-27 5.34644080e-30] [-7.02814332e-11 1.21731013e-10 1.33661020e-30] [-7.02814332e-11 -1.21731013e-10 -6.39132013e-46]] stress = [ 3.76703308e-12 3.76703308e-12 -2.33313946e-11 -2.89725307e-46 -9.41782631e-47 -5.41273231e-28] energy per atom = -6.25968217240784 =============================================== 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.