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 15:48:38 -11.016452 3.4465 BFGS: 1 15:48:38 -11.505831 3.3803 BFGS: 2 15:48:38 -11.986727 3.2393 BFGS: 3 15:48:38 -12.439152 2.9920 BFGS: 4 15:48:38 -12.847657 2.6371 BFGS: 5 15:48:38 -13.194437 2.1017 BFGS: 6 15:48:38 -13.450769 1.3560 BFGS: 7 15:48:38 -13.582826 0.3766 BFGS: 8 15:48:38 -13.591015 0.0907 BFGS: 9 15:48:38 -13.591451 0.0076 BFGS: 10 15:48:38 -13.591453 0.0078 BFGS: 11 15:48:38 -13.591460 0.0154 BFGS: 12 15:48:38 -13.591571 0.1032 BFGS: 13 15:48:38 -13.591740 0.1314 BFGS: 14 15:48:38 -13.587465 0.3278 BFGS: 15 15:48:38 -13.592164 0.0569 BFGS: 16 15:48:38 -13.592265 0.0678 BFGS: 17 15:48:38 -13.592182 0.4352 BFGS: 18 15:48:38 -13.604892 0.2538 BFGS: 19 15:48:38 -13.623864 0.6153 BFGS: 20 15:48:38 -13.642754 1.0368 BFGS: 21 15:48:38 -13.661479 1.4400 BFGS: 22 15:48:38 -13.679856 1.8230 BFGS: 23 15:48:38 -13.697710 2.1849 BFGS: 24 15:48:38 -13.715206 2.5248 BFGS: 25 15:48:38 -13.732486 2.8460 BFGS: 26 15:48:38 -13.750562 3.1354 BFGS: 27 15:48:38 -13.768528 3.4217 BFGS: 28 15:48:38 -13.787307 3.6901 BFGS: 29 15:48:38 -13.807363 3.9433 BFGS: 30 15:48:38 -13.829052 4.1834 BFGS: 31 15:48:38 -13.852598 4.4125 BFGS: 32 15:48:38 -13.878383 4.6319 BFGS: 33 15:48:38 -13.905699 4.8439 BFGS: 34 15:48:38 -13.934630 5.0492 BFGS: 35 15:48:38 -13.965120 5.2484 BFGS: 36 15:48:38 -13.997014 5.4378 BFGS: 37 15:48:38 -14.029568 5.6285 BFGS: 38 15:48:38 -14.063260 5.8440 BFGS: 39 15:48:38 -14.098206 6.0294 BFGS: 40 15:48:38 -14.134258 6.2095 BFGS: 41 15:48:38 -14.172234 6.3834 BFGS: 42 15:48:38 -14.213171 6.5512 BFGS: 43 15:48:38 -14.258226 6.7137 BFGS: 44 15:48:38 -14.308685 6.8791 BFGS: 45 15:48:38 -14.365733 7.0339 BFGS: 46 15:48:38 -14.430181 7.1865 BFGS: 47 15:48:38 -14.503033 7.3378 BFGS: 48 15:48:38 -14.586076 7.4849 BFGS: 49 15:48:38 -14.680645 7.6347 BFGS: 50 15:48:38 -14.786535 7.7861 BFGS: 51 15:48:38 -14.904210 7.9385 BFGS: 52 15:48:38 -15.034383 8.0920 BFGS: 53 15:48:38 -15.177628 8.2467 BFGS: 54 15:48:38 -15.334349 8.4025 BFGS: 55 15:48:38 -15.504798 8.5594 BFGS: 56 15:48:38 -15.689282 8.7174 BFGS: 57 15:48:38 -15.887355 8.8766 BFGS: 58 15:48:38 -16.098785 9.0372 BFGS: 59 15:48:38 -16.323394 9.2213 BFGS: 60 15:48:38 -16.561290 9.3846 BFGS: 61 15:48:38 -16.811853 9.5504 BFGS: 62 15:48:38 -17.074677 9.7358 BFGS: 63 15:48:38 -17.350426 9.9061 BFGS: 64 15:48:38 -17.638382 10.0920 BFGS: 65 15:48:38 -17.938439 10.2640 BFGS: 66 15:48:38 -18.250220 10.4341 BFGS: 67 15:48:38 -18.573471 10.6001 BFGS: 68 15:48:38 -18.907940 10.7592 BFGS: 69 15:48:38 -19.253234 10.9124 BFGS: 70 15:48:38 -19.608588 11.0481 BFGS: 71 15:48:38 -19.972994 11.1663 BFGS: 72 15:48:38 -20.345378 11.2592 BFGS: 73 15:48:38 -20.724417 11.3279 BFGS: 74 15:48:38 -21.108478 11.3622 BFGS: 75 15:48:38 -21.495558 11.3555 BFGS: 76 15:48:38 -21.883299 11.3001 BFGS: 77 15:48:38 -22.269109 11.1963 BFGS: 78 15:48:39 -22.650916 11.0165 BFGS: 79 15:48:39 -23.025537 10.7580 BFGS: 80 15:48:39 -23.389670 10.4080 BFGS: 81 15:48:39 -23.739518 9.9530 BFGS: 82 15:48:39 -24.070579 9.3732 BFGS: 83 15:48:39 -24.377762 8.6682 BFGS: 84 15:48:39 -24.655581 7.7806 BFGS: 85 15:48:39 -24.896796 6.7103 BFGS: 86 15:48:39 -25.092972 5.4066 BFGS: 87 15:48:39 -25.234444 3.8408 BFGS: 88 15:48:39 -25.309673 1.9611 BFGS: 89 15:48:39 -25.319161 0.9473 BFGS: 90 15:48:39 -25.319886 1.0024 BFGS: 91 15:48:39 -25.335957 1.7455 BFGS: 92 15:48:39 -25.357992 2.2870 BFGS: 93 15:48:39 -25.382819 2.7187 BFGS: 94 15:48:39 -25.410212 3.0742 BFGS: 95 15:48:39 -25.439186 3.3938 BFGS: 96 15:48:39 -25.466535 3.7235 BFGS: 97 15:48:39 -25.495727 4.0228 BFGS: 98 15:48:39 -25.528485 4.2861 BFGS: 99 15:48:39 -25.566380 4.5093 BFGS: 100 15:48:39 -25.610519 4.6924 BFGS: 101 15:48:39 -25.661519 4.8385 BFGS: 102 15:48:39 -25.719692 4.9551 BFGS: 103 15:48:39 -25.785446 5.0370 BFGS: 104 15:48:39 -25.858390 5.0956 BFGS: 105 15:48:39 -25.938508 5.1449 BFGS: 106 15:48:39 -26.026280 5.1617 BFGS: 107 15:48:39 -26.121207 5.1625 BFGS: 108 15:48:39 -26.223339 5.1487 BFGS: 109 15:48:39 -26.332852 5.1219 BFGS: 110 15:48:39 -26.450070 5.0829 BFGS: 111 15:48:39 -26.574858 5.0328 BFGS: 112 15:48:39 -26.707409 4.9729 BFGS: 113 15:48:39 -26.847934 4.9041 BFGS: 114 15:48:39 -26.996983 4.8311 BFGS: 115 15:48:39 -27.154665 4.7451 BFGS: 116 15:48:39 -27.321017 4.6543 BFGS: 117 15:48:39 -27.496250 4.5556 BFGS: 118 15:48:39 -27.680386 4.4517 BFGS: 119 15:48:39 -27.874096 4.3720 BFGS: 120 15:48:39 -28.077140 4.2567 BFGS: 121 15:48:39 -28.288278 4.1382 BFGS: 122 15:48:39 -28.506585 4.0173 BFGS: 123 15:48:39 -28.730609 3.8949 BFGS: 124 15:48:39 -28.958331 3.8195 BFGS: 125 15:48:39 -29.187084 3.8713 BFGS: 126 15:48:39 -29.413363 3.8724 BFGS: 127 15:48:39 -29.633487 3.8128 BFGS: 128 15:48:39 -29.843991 3.6819 BFGS: 129 15:48:39 -30.043312 3.5114 BFGS: 130 15:48:39 -30.226621 3.2177 BFGS: 131 15:48:39 -30.390800 2.8346 BFGS: 132 15:48:39 -30.532483 2.4505 BFGS: 133 15:48:39 -30.647988 2.1013 BFGS: 134 15:48:39 -30.731402 1.6737 BFGS: 135 15:48:39 -30.776238 1.1370 BFGS: 136 15:48:39 -30.782505 0.7605 BFGS: 137 15:48:39 -30.783623 0.6878 BFGS: 138 15:48:39 -30.788194 0.0255 BFGS: 139 15:48:39 -30.788200 0.0057 BFGS: 140 15:48:39 -30.788200 0.0007 BFGS: 141 15:48:39 -30.788200 0.0001 BFGS: 142 15:48:39 -30.788200 0.0000 BFGS: 143 15:48:39 -30.788200 0.0000 BFGS: 144 15:48:39 -30.788200 0.0000 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