element(s): ['Te', 'Zn'] AFLOW prototype label: AB_hP6_144_a_a Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3396', '2.4503871', '0.66127434', '0.66628107', '0.44329857', '0.33885066', '0.0057236847', '0.026701426'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Te', 'Zn'] representative atom coordinates = [[0.99499327 0.66127434 0.44329857] [0.33312698 0.33885066 0.02670143]] spacegroup = 144 cell = [[4.3396, 0, 0], [-2.1698, 3.758203842263, 0], [0, 0, 10.6337]] ========================================= Step Time Energy fmax BFGS: 0 10:18:35 -16.503553 3.407029 BFGS: 1 10:18:35 -16.996164 3.367533 BFGS: 2 10:18:35 -17.494025 3.295246 BFGS: 3 10:18:35 -17.978591 3.185223 BFGS: 4 10:18:35 -18.443813 3.030450 BFGS: 5 10:18:35 -18.882469 2.822752 BFGS: 6 10:18:35 -19.285954 2.552565 BFGS: 7 10:18:35 -19.644047 2.210751 BFGS: 8 10:18:35 -19.944582 1.781904 BFGS: 9 10:18:35 -20.173400 1.254109 BFGS: 10 10:18:35 -20.315661 0.619227 BFGS: 11 10:18:35 -20.351862 0.160416 BFGS: 12 10:18:35 -20.354141 0.058867 BFGS: 13 10:18:35 -20.354464 0.060802 BFGS: 14 10:18:35 -20.370720 0.123499 BFGS: 15 10:18:35 -20.422390 0.234684 BFGS: 16 10:18:35 -20.505604 0.347771 BFGS: 17 10:18:35 -20.621432 0.461273 BFGS: 18 10:18:35 -20.771188 0.577937 BFGS: 19 10:18:35 -20.956453 0.696050 BFGS: 20 10:18:35 -21.179043 0.816095 BFGS: 21 10:18:35 -21.441658 0.944618 BFGS: 22 10:18:35 -21.746930 1.073454 BFGS: 23 10:18:35 -22.097330 1.206740 BFGS: 24 10:18:35 -22.495987 1.347286 BFGS: 25 10:18:35 -22.947341 1.491263 BFGS: 26 10:18:35 -23.454102 1.640515 BFGS: 27 10:18:35 -24.020776 1.795198 BFGS: 28 10:18:35 -24.651819 1.955688 BFGS: 29 10:18:35 -25.352733 2.123233 BFGS: 30 10:18:35 -26.127811 2.297882 BFGS: 31 10:18:35 -26.980793 2.481939 BFGS: 32 10:18:35 -27.916013 2.674194 BFGS: 33 10:18:35 -28.919684 2.856277 BFGS: 34 10:18:35 -29.992175 3.034110 BFGS: 35 10:18:35 -31.127188 3.193914 BFGS: 36 10:18:35 -32.318949 3.339438 BFGS: 37 10:18:35 -33.532580 3.419599 BFGS: 38 10:18:35 -34.784047 3.459223 BFGS: 39 10:18:35 -35.614634 3.473216 BFGS: 40 10:18:35 -36.644477 3.128144 BFGS: 41 10:18:35 -37.502544 2.885936 BFGS: 42 10:18:35 -38.256834 2.906790 BFGS: 43 10:18:35 -38.893954 2.768800 BFGS: 44 10:18:35 -39.378251 3.091925 BFGS: 45 10:18:35 -39.733889 3.387217 BFGS: 46 10:18:35 -40.015951 3.199219 BFGS: 47 10:18:35 -40.229464 3.138406 BFGS: 48 10:18:35 -40.351908 2.817978 BFGS: 49 10:18:35 -40.432688 3.017229 BFGS: 50 10:18:35 -40.488152 2.848791 BFGS: 51 10:18:35 -40.535662 3.115597 BFGS: 52 10:18:35 -40.578111 3.319561 BFGS: 53 10:18:35 -40.623390 3.641575 BFGS: 54 10:18:35 -40.681718 3.949413 BFGS: 55 10:18:35 -40.763678 4.290348 BFGS: 56 10:18:35 -40.876465 4.665830 BFGS: 57 10:18:35 -41.025334 5.065961 BFGS: 58 10:18:35 -41.215774 5.530830 BFGS: 59 10:18:35 -41.447771 5.928423 BFGS: 60 10:18:35 -41.725515 6.353215 BFGS: 61 10:18:35 -42.046300 6.757413 BFGS: 62 10:18:35 -42.410310 7.139123 BFGS: 63 10:18:35 -42.816485 7.496829 BFGS: 64 10:18:35 -43.262398 7.830845 BFGS: 65 10:18:35 -43.742973 8.112491 BFGS: 66 10:18:35 -44.253449 8.349135 BFGS: 67 10:18:35 -44.785966 8.523084 BFGS: 68 10:18:35 -45.335485 8.640591 BFGS: 69 10:18:35 -45.889449 8.682380 BFGS: 70 10:18:36 -46.440839 8.631722 BFGS: 71 10:18:36 -46.981763 8.507221 BFGS: 72 10:18:36 -47.502803 8.272793 BFGS: 73 10:18:36 -48.002177 7.971894 BFGS: 74 10:18:36 -48.472685 7.574212 BFGS: 75 10:18:36 -48.908941 7.115270 BFGS: 76 10:18:36 -49.305314 6.564464 BFGS: 77 10:18:36 -49.666017 5.992980 BFGS: 78 10:18:36 -49.981803 5.336913 BFGS: 79 10:18:36 -50.259619 4.687028 BFGS: 80 10:18:36 -50.492339 3.983196 BFGS: 81 10:18:36 -50.687220 3.302442 BFGS: 82 10:18:36 -50.840618 2.597210 BFGS: 83 10:18:36 -50.958793 1.938485 BFGS: 84 10:18:36 -51.037734 1.245765 BFGS: 85 10:18:36 -51.085039 0.755140 BFGS: 86 10:18:36 -51.101047 0.671107 BFGS: 87 10:18:36 -51.105159 0.670869 BFGS: 88 10:18:36 -51.114460 0.667636 BFGS: 89 10:18:36 -51.126132 0.663515 BFGS: 90 10:18:36 -51.139973 0.635579 BFGS: 91 10:18:36 -51.144542 0.620766 BFGS: 92 10:18:36 -51.146158 0.609632 BFGS: 93 10:18:36 -51.146587 0.602902 BFGS: 94 10:18:36 -51.147565 0.583944 BFGS: 95 10:18:36 -51.148531 0.560541 BFGS: 96 10:18:36 -51.150104 0.577202 BFGS: 97 10:18:36 -51.151391 0.608958 BFGS: 98 10:18:36 -51.152636 0.621727 BFGS: 99 10:18:36 -51.153832 0.616865 BFGS: 100 10:18:36 -51.154992 0.597641 BFGS: 101 10:18:36 -51.155613 0.576347 BFGS: 102 10:18:36 -51.155779 0.569069 BFGS: 103 10:18:36 -51.155824 0.569563 BFGS: 104 10:18:36 -51.155843 0.571458 BFGS: 105 10:18:36 -51.155848 0.572064 BFGS: 106 10:18:36 -51.155869 0.574749 BFGS: 107 10:18:36 -51.155896 0.576816 BFGS: 108 10:18:36 -51.155995 0.581915 BFGS: 109 10:18:36 -51.156225 0.589580 BFGS: 110 10:18:36 -51.156860 0.603700 BFGS: 111 10:18:36 -51.158500 0.628781 BFGS: 112 10:18:36 -51.162870 0.676458 BFGS: 113 10:18:36 -51.174566 0.770501 BFGS: 114 10:18:36 -51.206924 0.967168 BFGS: 115 10:18:36 -51.262562 1.197709 BFGS: 116 10:18:36 -51.331575 1.394287 BFGS: 117 10:18:36 -51.411979 1.545587 BFGS: 118 10:18:36 -51.504746 1.640021 BFGS: 119 10:18:36 -51.611095 1.682635 BFGS: 120 10:18:36 -51.731875 1.670604 BFGS: 121 10:18:37 -51.870284 1.569024 BFGS: 122 10:18:37 -52.019487 1.372304 BFGS: 123 10:18:37 -52.169187 1.047208 BFGS: 124 10:18:37 -52.305203 0.644842 BFGS: 125 10:18:37 -52.390610 0.243211 BFGS: 126 10:18:37 -52.407893 0.037736 BFGS: 127 10:18:37 -52.408099 0.013814 BFGS: 128 10:18:37 -52.408114 0.005365 BFGS: 129 10:18:37 -52.408116 0.001125 BFGS: 130 10:18:37 -52.408116 0.000748 BFGS: 131 10:18:37 -52.408116 0.000107 BFGS: 132 10:18:37 -52.408116 0.000003 BFGS: 133 10:18:37 -52.408116 0.000001 BFGS: 134 10:18:37 -52.408116 0.000000 BFGS: 135 10:18:37 -52.408116 0.000000 BFGS: 136 10:18:37 -52.408116 0.000000 Minimization converged after 136 steps. Maximum force component: 5.4465422010625734e-09 eV/Angstrom Maximum stress component: 1.9060014678128986e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn'] basis = [[0.66666667 0.33333333 0.48500001] [0.66666667 0.33333333 0.81833334] [0.66666667 0.33333333 0.15166667] [0.33333333 0.66666667 0.98500001] [0.33333333 0.66666667 0.31833334] [0.33333333 0.66666667 0.65166667]] cellpar = Cell([[2.709252543697376, 3.8579246053047844e-08, 7.535264550303371e-35], [-1.354626305259293, 2.346281508819915, 1.5207884390972295e-34], [7.223533061850695e-36, 3.363775154517555e-35, 11.5303616382159]]) forces = [[ 2.78999167e-09 -4.31710085e-09 -5.84442192e-10] [ 2.34372317e-09 4.57475409e-09 -5.84442192e-10] [-5.13371484e-09 -2.57653241e-10 -5.84442192e-10] [ 1.54780182e-09 -5.39550141e-09 5.84441968e-10] [ 3.89874038e-09 4.03818640e-09 5.84441968e-10] [-5.44654220e-09 1.35731501e-09 5.84441968e-10]] stress = [-9.67597370e-11 -9.67597370e-11 1.90600147e-10 -1.24214398e-43 -4.30276423e-44 6.44529508e-26] energy per atom = -8.734686000053516 =============================================== 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_144_a_a, while relaxed is AB_hP2_187_a_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.