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 12:02:43 -11.016452 3.446494 BFGS: 1 12:02:43 -11.505831 3.380258 BFGS: 2 12:02:43 -11.986727 3.239296 BFGS: 3 12:02:43 -12.439152 2.992049 BFGS: 4 12:02:43 -12.847657 2.637149 BFGS: 5 12:02:43 -13.194437 2.101689 BFGS: 6 12:02:43 -13.450769 1.355997 BFGS: 7 12:02:43 -13.582826 0.376586 BFGS: 8 12:02:43 -13.591015 0.090728 BFGS: 9 12:02:43 -13.591451 0.007627 BFGS: 10 12:02:43 -13.591453 0.007806 BFGS: 11 12:02:43 -13.591460 0.015385 BFGS: 12 12:02:43 -13.591571 0.103160 BFGS: 13 12:02:43 -13.591740 0.131367 BFGS: 14 12:02:43 -13.587465 0.327826 BFGS: 15 12:02:43 -13.592164 0.056946 BFGS: 16 12:02:43 -13.592265 0.067845 BFGS: 17 12:02:43 -13.592182 0.435238 BFGS: 18 12:02:43 -13.604892 0.253845 BFGS: 19 12:02:43 -13.623864 0.615260 BFGS: 20 12:02:43 -13.642754 1.036813 BFGS: 21 12:02:43 -13.661479 1.440034 BFGS: 22 12:02:43 -13.679856 1.823036 BFGS: 23 12:02:43 -13.697710 2.184939 BFGS: 24 12:02:43 -13.715206 2.524817 BFGS: 25 12:02:43 -13.732486 2.845968 BFGS: 26 12:02:43 -13.750562 3.135355 BFGS: 27 12:02:43 -13.768528 3.421721 BFGS: 28 12:02:43 -13.787307 3.690115 BFGS: 29 12:02:43 -13.807363 3.943268 BFGS: 30 12:02:43 -13.829052 4.183411 BFGS: 31 12:02:43 -13.852598 4.412473 BFGS: 32 12:02:43 -13.878383 4.631933 BFGS: 33 12:02:43 -13.905699 4.843886 BFGS: 34 12:02:43 -13.934630 5.049197 BFGS: 35 12:02:43 -13.965120 5.248384 BFGS: 36 12:02:43 -13.997014 5.437817 BFGS: 37 12:02:43 -14.029568 5.628548 BFGS: 38 12:02:43 -14.063260 5.844014 BFGS: 39 12:02:43 -14.098206 6.029441 BFGS: 40 12:02:43 -14.134258 6.209460 BFGS: 41 12:02:43 -14.172234 6.383359 BFGS: 42 12:02:43 -14.213171 6.551227 BFGS: 43 12:02:43 -14.258226 6.713712 BFGS: 44 12:02:43 -14.308685 6.879135 BFGS: 45 12:02:43 -14.365733 7.033947 BFGS: 46 12:02:43 -14.430181 7.186523 BFGS: 47 12:02:43 -14.503033 7.337772 BFGS: 48 12:02:43 -14.586076 7.484931 BFGS: 49 12:02:43 -14.680645 7.634713 BFGS: 50 12:02:43 -14.786535 7.786135 BFGS: 51 12:02:43 -14.904210 7.938528 BFGS: 52 12:02:43 -15.034383 8.092024 BFGS: 53 12:02:43 -15.177628 8.246673 BFGS: 54 12:02:43 -15.334349 8.402466 BFGS: 55 12:02:43 -15.504798 8.559378 BFGS: 56 12:02:44 -15.689282 8.717418 BFGS: 57 12:02:44 -15.887355 8.876643 BFGS: 58 12:02:44 -16.098785 9.037189 BFGS: 59 12:02:44 -16.323394 9.221259 BFGS: 60 12:02:44 -16.561290 9.384604 BFGS: 61 12:02:44 -16.811853 9.550440 BFGS: 62 12:02:44 -17.074677 9.735794 BFGS: 63 12:02:44 -17.350426 9.906091 BFGS: 64 12:02:44 -17.638382 10.091968 BFGS: 65 12:02:44 -17.938439 10.263983 BFGS: 66 12:02:44 -18.250219 10.434080 BFGS: 67 12:02:44 -18.573471 10.600085 BFGS: 68 12:02:44 -18.907940 10.759176 BFGS: 69 12:02:44 -19.253234 10.912402 BFGS: 70 12:02:44 -19.608588 11.048144 BFGS: 71 12:02:44 -19.972994 11.166309 BFGS: 72 12:02:44 -20.345378 11.259175 BFGS: 73 12:02:44 -20.724417 11.327908 BFGS: 74 12:02:44 -21.108478 11.362234 BFGS: 75 12:02:44 -21.495558 11.355499 BFGS: 76 12:02:44 -21.883299 11.300136 BFGS: 77 12:02:44 -22.269109 11.196262 BFGS: 78 12:02:44 -22.650916 11.016456 BFGS: 79 12:02:44 -23.025537 10.758050 BFGS: 80 12:02:44 -23.389670 10.408048 BFGS: 81 12:02:44 -23.739518 9.952961 BFGS: 82 12:02:44 -24.070579 9.373224 BFGS: 83 12:02:44 -24.377762 8.668205 BFGS: 84 12:02:44 -24.655581 7.780637 BFGS: 85 12:02:44 -24.896796 6.710286 BFGS: 86 12:02:44 -25.092972 5.406563 BFGS: 87 12:02:44 -25.234444 3.840763 BFGS: 88 12:02:44 -25.309673 1.961131 BFGS: 89 12:02:44 -25.319161 0.947262 BFGS: 90 12:02:44 -25.319886 1.002414 BFGS: 91 12:02:44 -25.335957 1.745508 BFGS: 92 12:02:44 -25.357992 2.286974 BFGS: 93 12:02:44 -25.382819 2.718738 BFGS: 94 12:02:44 -25.410211 3.074157 BFGS: 95 12:02:44 -25.439186 3.393777 BFGS: 96 12:02:44 -25.466535 3.723472 BFGS: 97 12:02:44 -25.495726 4.022774 BFGS: 98 12:02:44 -25.528479 4.286191 BFGS: 99 12:02:44 -25.566366 4.509445 BFGS: 100 12:02:44 -25.610493 4.692633 BFGS: 101 12:02:44 -25.661478 4.838804 BFGS: 102 12:02:44 -25.719633 4.955514 BFGS: 103 12:02:44 -25.785369 5.037615 BFGS: 104 12:02:44 -25.858294 5.096261 BFGS: 105 12:02:44 -25.938393 5.145709 BFGS: 106 12:02:44 -26.026146 5.162704 BFGS: 107 12:02:44 -26.121056 5.163550 BFGS: 108 12:02:44 -26.223171 5.149881 BFGS: 109 12:02:44 -26.332668 5.123289 BFGS: 110 12:02:44 -26.449873 5.084338 BFGS: 111 12:02:44 -26.574648 5.034424 BFGS: 112 12:02:44 -26.707187 4.974649 BFGS: 113 12:02:44 -26.847703 4.905888 BFGS: 114 12:02:44 -26.996744 4.833070 BFGS: 115 12:02:44 -27.154420 4.747117 BFGS: 116 12:02:44 -27.320768 4.656425 BFGS: 117 12:02:44 -27.495998 4.557905 BFGS: 118 12:02:44 -27.680133 4.454046 BFGS: 119 12:02:44 -27.873842 4.374434 BFGS: 120 12:02:44 -28.076887 4.259211 BFGS: 121 12:02:44 -28.288028 4.140804 BFGS: 122 12:02:44 -28.506340 4.019998 BFGS: 123 12:02:44 -28.730370 3.897583 BFGS: 124 12:02:44 -28.958100 3.819395 BFGS: 125 12:02:44 -29.186861 3.871169 BFGS: 126 12:02:44 -29.413151 3.872369 BFGS: 127 12:02:44 -29.633288 3.812736 BFGS: 128 12:02:44 -29.843806 3.681848 BFGS: 129 12:02:44 -30.043142 3.511400 BFGS: 130 12:02:44 -30.226467 3.217710 BFGS: 131 12:02:44 -30.390664 2.834640 BFGS: 132 12:02:44 -30.532365 2.453203 BFGS: 133 12:02:44 -30.647892 2.103961 BFGS: 134 12:02:45 -30.731331 1.676246 BFGS: 135 12:02:45 -30.776195 1.139314 BFGS: 136 12:02:45 -30.782478 0.762263 BFGS: 137 12:02:45 -30.783600 0.689446 BFGS: 138 12:02:45 -30.788194 0.025612 BFGS: 139 12:02:45 -30.788200 0.005683 BFGS: 140 12:02:45 -30.788200 0.000680 BFGS: 141 12:02:45 -30.788200 0.000086 BFGS: 142 12:02:45 -30.788200 0.000002 BFGS: 143 12:02:45 -30.788200 0.000000 BFGS: 144 12:02:45 -30.788200 0.000000 Minimization converged after 144 steps. Maximum force component: 9.536160178272924e-10 eV/Angstrom Maximum stress component: 1.76828900326283e-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([[2.6937772291933526, -7.419566299506398e-17, -5.337933180544777e-16], [-1.3468886145966763, 2.3328795126175126, -2.3998900851797148e-15], [-2.179010385332311e-15, -1.1910431147854468e-14, 8.808186079167397]]) forces = [[-2.35910180e-25 -1.28948010e-24 9.53616018e-10] [-2.35910712e-25 -1.28947979e-24 9.53616018e-10] [ 2.35909668e-25 1.28947893e-24 -9.53615380e-10] [ 2.35909934e-25 1.28947939e-24 -9.53615380e-10]] stress = [ 5.84628886e-12 5.84628886e-12 -1.76828900e-11 -2.38234853e-26 1.78867617e-26 -8.27145830e-27] energy per atom = -7.697050024710665 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0