element(s): ['Te', 'Zn'] AFLOW prototype label: AB_hP4_186_b_b Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3308', '1.6442459', '0.87467779', '0.50032221'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Te', 'Zn'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 3.7467779e-01] [3.3333333e-01 6.6666667e-01 3.2221000e-04]] spacegroup = 186 cell = [[4.3308, 0, 0], [-2.1654, 3.7505828187096, 0], [0, 0, 7.1209]] ========================================= Step Time Energy fmax BFGS: 0 12:06:06 -11.016452 3.446494 BFGS: 1 12:06:06 -11.505831 3.380258 BFGS: 2 12:06:06 -11.986727 3.239296 BFGS: 3 12:06:06 -12.439152 2.992049 BFGS: 4 12:06:06 -12.847657 2.637149 BFGS: 5 12:06:06 -13.194437 2.101689 BFGS: 6 12:06:06 -13.450769 1.355997 BFGS: 7 12:06:06 -13.582826 0.376586 BFGS: 8 12:06:06 -13.591015 0.090728 BFGS: 9 12:06:06 -13.591451 0.007627 BFGS: 10 12:06:06 -13.591453 0.007806 BFGS: 11 12:06:06 -13.591460 0.015385 BFGS: 12 12:06:06 -13.591571 0.103160 BFGS: 13 12:06:06 -13.591740 0.131367 BFGS: 14 12:06:06 -13.587465 0.327826 BFGS: 15 12:06:06 -13.592164 0.056946 BFGS: 16 12:06:06 -13.592265 0.067845 BFGS: 17 12:06:06 -13.592182 0.435238 BFGS: 18 12:06:06 -13.604892 0.253845 BFGS: 19 12:06:06 -13.623864 0.615260 BFGS: 20 12:06:06 -13.642754 1.036813 BFGS: 21 12:06:06 -13.661479 1.440034 BFGS: 22 12:06:06 -13.679856 1.823036 BFGS: 23 12:06:06 -13.697710 2.184939 BFGS: 24 12:06:06 -13.715206 2.524817 BFGS: 25 12:06:06 -13.732486 2.845968 BFGS: 26 12:06:06 -13.750562 3.135355 BFGS: 27 12:06:06 -13.768528 3.421721 BFGS: 28 12:06:06 -13.787307 3.690115 BFGS: 29 12:06:06 -13.807363 3.943268 BFGS: 30 12:06:06 -13.829052 4.183411 BFGS: 31 12:06:06 -13.852598 4.412473 BFGS: 32 12:06:06 -13.878383 4.631933 BFGS: 33 12:06:06 -13.905699 4.843886 BFGS: 34 12:06:06 -13.934630 5.049197 BFGS: 35 12:06:06 -13.965120 5.248384 BFGS: 36 12:06:06 -13.997014 5.437817 BFGS: 37 12:06:06 -14.029568 5.628548 BFGS: 38 12:06:06 -14.063260 5.844014 BFGS: 39 12:06:06 -14.098206 6.029441 BFGS: 40 12:06:06 -14.134258 6.209460 BFGS: 41 12:06:06 -14.172234 6.383359 BFGS: 42 12:06:06 -14.213171 6.551227 BFGS: 43 12:06:06 -14.258226 6.713712 BFGS: 44 12:06:06 -14.308685 6.879135 BFGS: 45 12:06:06 -14.365733 7.033947 BFGS: 46 12:06:06 -14.430181 7.186523 BFGS: 47 12:06:06 -14.503033 7.337772 BFGS: 48 12:06:06 -14.586076 7.484931 BFGS: 49 12:06:06 -14.680645 7.634713 BFGS: 50 12:06:06 -14.786535 7.786135 BFGS: 51 12:06:06 -14.904210 7.938528 BFGS: 52 12:06:07 -15.034383 8.092024 BFGS: 53 12:06:07 -15.177628 8.246673 BFGS: 54 12:06:07 -15.334349 8.402466 BFGS: 55 12:06:07 -15.504798 8.559378 BFGS: 56 12:06:07 -15.689282 8.717418 BFGS: 57 12:06:07 -15.887355 8.876643 BFGS: 58 12:06:07 -16.098785 9.037189 BFGS: 59 12:06:07 -16.323394 9.221259 BFGS: 60 12:06:07 -16.561290 9.384604 BFGS: 61 12:06:07 -16.811853 9.550440 BFGS: 62 12:06:07 -17.074677 9.735794 BFGS: 63 12:06:07 -17.350426 9.906091 BFGS: 64 12:06:07 -17.638382 10.091969 BFGS: 65 12:06:07 -17.938439 10.263983 BFGS: 66 12:06:07 -18.250220 10.434080 BFGS: 67 12:06:07 -18.573471 10.600085 BFGS: 68 12:06:07 -18.907940 10.759176 BFGS: 69 12:06:07 -19.253234 10.912402 BFGS: 70 12:06:07 -19.608588 11.048144 BFGS: 71 12:06:07 -19.972994 11.166309 BFGS: 72 12:06:07 -20.345378 11.259175 BFGS: 73 12:06:07 -20.724417 11.327908 BFGS: 74 12:06:07 -21.108478 11.362234 BFGS: 75 12:06:07 -21.495558 11.355499 BFGS: 76 12:06:07 -21.883299 11.300136 BFGS: 77 12:06:07 -22.269109 11.196262 BFGS: 78 12:06:07 -22.650916 11.016456 BFGS: 79 12:06:07 -23.025537 10.758049 BFGS: 80 12:06:07 -23.389670 10.408048 BFGS: 81 12:06:07 -23.739518 9.952961 BFGS: 82 12:06:07 -24.070579 9.373223 BFGS: 83 12:06:07 -24.377762 8.668204 BFGS: 84 12:06:07 -24.655581 7.780636 BFGS: 85 12:06:07 -24.896796 6.710286 BFGS: 86 12:06:07 -25.092972 5.406562 BFGS: 87 12:06:07 -25.234444 3.840762 BFGS: 88 12:06:07 -25.309673 1.961129 BFGS: 89 12:06:07 -25.319161 0.947262 BFGS: 90 12:06:07 -25.319886 1.002414 BFGS: 91 12:06:07 -25.335957 1.745513 BFGS: 92 12:06:07 -25.357992 2.286977 BFGS: 93 12:06:07 -25.382819 2.718740 BFGS: 94 12:06:07 -25.410212 3.074158 BFGS: 95 12:06:07 -25.439186 3.393778 BFGS: 96 12:06:07 -25.466535 3.723475 BFGS: 97 12:06:07 -25.495727 4.022763 BFGS: 98 12:06:07 -25.528485 4.286140 BFGS: 99 12:06:07 -25.566380 4.509324 BFGS: 100 12:06:07 -25.610519 4.692419 BFGS: 101 12:06:07 -25.661519 4.838479 BFGS: 102 12:06:07 -25.719692 4.955069 BFGS: 103 12:06:07 -25.785446 5.037044 BFGS: 104 12:06:07 -25.858390 5.095559 BFGS: 105 12:06:07 -25.938508 5.144877 BFGS: 106 12:06:07 -26.026280 5.161741 BFGS: 107 12:06:07 -26.121207 5.162457 BFGS: 108 12:06:07 -26.223339 5.148658 BFGS: 109 12:06:07 -26.332852 5.121940 BFGS: 110 12:06:07 -26.450070 5.082864 BFGS: 111 12:06:07 -26.574858 5.032827 BFGS: 112 12:06:07 -26.707409 4.972932 BFGS: 113 12:06:07 -26.847934 4.904054 BFGS: 114 12:06:07 -26.996983 4.831124 BFGS: 115 12:06:07 -27.154665 4.745062 BFGS: 116 12:06:07 -27.321017 4.654265 BFGS: 117 12:06:07 -27.496250 4.555646 BFGS: 118 12:06:07 -27.680386 4.451695 BFGS: 119 12:06:07 -27.874096 4.371998 BFGS: 120 12:06:07 -28.077140 4.256694 BFGS: 121 12:06:07 -28.288278 4.138215 BFGS: 122 12:06:07 -28.506585 4.017346 BFGS: 123 12:06:07 -28.730609 3.894878 BFGS: 124 12:06:07 -28.958331 3.819503 BFGS: 125 12:06:07 -29.187084 3.871266 BFGS: 126 12:06:07 -29.413363 3.872449 BFGS: 127 12:06:07 -29.633487 3.812793 BFGS: 128 12:06:07 -29.843991 3.681880 BFGS: 129 12:06:07 -30.043312 3.511407 BFGS: 130 12:06:08 -30.226621 3.217691 BFGS: 131 12:06:08 -30.390800 2.834599 BFGS: 132 12:06:08 -30.532483 2.450489 BFGS: 133 12:06:08 -30.647988 2.101317 BFGS: 134 12:06:08 -30.731402 1.673715 BFGS: 135 12:06:08 -30.776238 1.136962 BFGS: 136 12:06:08 -30.782505 0.760459 BFGS: 137 12:06:08 -30.783623 0.687808 BFGS: 138 12:06:08 -30.788194 0.025524 BFGS: 139 12:06:08 -30.788200 0.005709 BFGS: 140 12:06:08 -30.788200 0.000680 BFGS: 141 12:06:08 -30.788200 0.000086 BFGS: 142 12:06:08 -30.788200 0.000002 BFGS: 143 12:06:08 -30.788200 0.000000 BFGS: 144 12:06:08 -30.788200 0.000000 Minimization converged after 144 steps. Maximum force component: 9.453821585484167e-10 eV/Angstrom Maximum stress component: 1.7588900778112914e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Te', 'Te', 'Zn', 'Zn'] basis = [[0.33333333 0.66666667 0.32524467] [0.66666666 0.33333334 0.82524467] [0.33333333 0.66666667 0.04975533] [0.66666666 0.33333334 0.54975533]] cellpar = Cell([[2.6937772291933597, -1.7818768781475204e-16, 4.859173904551317e-16], [-1.3468886145966799, 2.332879512617514, 2.470401136455103e-15], [2.067047678656576e-15, 1.2406136803438622e-14, 8.808186079167417]]) forces = [[ 2.21857029e-25 1.33154787e-24 9.45381501e-10] [ 2.21853487e-25 1.33155033e-24 9.45381501e-10] [-2.21858600e-25 -1.33154880e-24 -9.45382159e-10] [-2.21855058e-25 -1.33155125e-24 -9.45382159e-10]] stress = [ 5.77143107e-12 5.77143107e-12 -1.75889008e-11 2.25015144e-26 -1.58015394e-26 -3.85994468e-27] energy per atom = -7.697050024710652 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0