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 15:54:03 -16.503553 3.4070 BFGS: 1 15:54:03 -16.996164 3.3675 BFGS: 2 15:54:03 -17.494025 3.2952 BFGS: 3 15:54:03 -17.978591 3.1852 BFGS: 4 15:54:03 -18.443813 3.0304 BFGS: 5 15:54:03 -18.882469 2.8228 BFGS: 6 15:54:03 -19.285954 2.5526 BFGS: 7 15:54:03 -19.644047 2.2108 BFGS: 8 15:54:03 -19.944582 1.7819 BFGS: 9 15:54:03 -20.173400 1.2541 BFGS: 10 15:54:03 -20.315661 0.6192 BFGS: 11 15:54:03 -20.351862 0.1604 BFGS: 12 15:54:03 -20.354141 0.0589 BFGS: 13 15:54:03 -20.354464 0.0608 BFGS: 14 15:54:03 -20.370720 0.1235 BFGS: 15 15:54:03 -20.422390 0.2347 BFGS: 16 15:54:03 -20.505604 0.3478 BFGS: 17 15:54:03 -20.621432 0.4613 BFGS: 18 15:54:03 -20.771188 0.5779 BFGS: 19 15:54:03 -20.956453 0.6961 BFGS: 20 15:54:03 -21.179043 0.8161 BFGS: 21 15:54:03 -21.441658 0.9446 BFGS: 22 15:54:03 -21.746930 1.0735 BFGS: 23 15:54:03 -22.097330 1.2067 BFGS: 24 15:54:03 -22.495987 1.3473 BFGS: 25 15:54:03 -22.947341 1.4913 BFGS: 26 15:54:03 -23.454102 1.6405 BFGS: 27 15:54:03 -24.020776 1.7952 BFGS: 28 15:54:03 -24.651819 1.9557 BFGS: 29 15:54:03 -25.352733 2.1232 BFGS: 30 15:54:03 -26.127811 2.2979 BFGS: 31 15:54:03 -26.980793 2.4819 BFGS: 32 15:54:03 -27.916013 2.6742 BFGS: 33 15:54:03 -28.919684 2.8563 BFGS: 34 15:54:03 -29.992175 3.0341 BFGS: 35 15:54:03 -31.127188 3.1939 BFGS: 36 15:54:03 -32.318949 3.3394 BFGS: 37 15:54:03 -33.532580 3.4196 BFGS: 38 15:54:03 -34.784047 3.4592 BFGS: 39 15:54:03 -35.614634 3.4732 BFGS: 40 15:54:03 -36.644477 3.1281 BFGS: 41 15:54:04 -37.502544 2.8859 BFGS: 42 15:54:04 -38.256834 2.9068 BFGS: 43 15:54:04 -38.893954 2.7688 BFGS: 44 15:54:04 -39.378251 3.0919 BFGS: 45 15:54:04 -39.733889 3.3872 BFGS: 46 15:54:04 -40.015951 3.1992 BFGS: 47 15:54:04 -40.229464 3.1384 BFGS: 48 15:54:04 -40.351908 2.8180 BFGS: 49 15:54:04 -40.432688 3.0172 BFGS: 50 15:54:04 -40.488152 2.8488 BFGS: 51 15:54:04 -40.535662 3.1156 BFGS: 52 15:54:04 -40.578111 3.3196 BFGS: 53 15:54:04 -40.623390 3.6416 BFGS: 54 15:54:04 -40.681718 3.9494 BFGS: 55 15:54:04 -40.763678 4.2903 BFGS: 56 15:54:04 -40.876465 4.6658 BFGS: 57 15:54:04 -41.025334 5.0660 BFGS: 58 15:54:04 -41.215774 5.5308 BFGS: 59 15:54:04 -41.447771 5.9284 BFGS: 60 15:54:04 -41.725515 6.3532 BFGS: 61 15:54:04 -42.046300 6.7574 BFGS: 62 15:54:04 -42.410310 7.1391 BFGS: 63 15:54:04 -42.816485 7.4968 BFGS: 64 15:54:04 -43.262398 7.8308 BFGS: 65 15:54:04 -43.742973 8.1125 BFGS: 66 15:54:04 -44.253449 8.3491 BFGS: 67 15:54:04 -44.785966 8.5231 BFGS: 68 15:54:04 -45.335485 8.6406 BFGS: 69 15:54:04 -45.889449 8.6824 BFGS: 70 15:54:04 -46.440839 8.6317 BFGS: 71 15:54:04 -46.981763 8.5072 BFGS: 72 15:54:04 -47.502803 8.2728 BFGS: 73 15:54:04 -48.002177 7.9719 BFGS: 74 15:54:04 -48.472685 7.5742 BFGS: 75 15:54:04 -48.908941 7.1153 BFGS: 76 15:54:04 -49.305314 6.5645 BFGS: 77 15:54:04 -49.666017 5.9930 BFGS: 78 15:54:05 -49.981803 5.3369 BFGS: 79 15:54:05 -50.259619 4.6870 BFGS: 80 15:54:05 -50.492339 3.9832 BFGS: 81 15:54:05 -50.687220 3.3024 BFGS: 82 15:54:05 -50.840618 2.5972 BFGS: 83 15:54:05 -50.958793 1.9385 BFGS: 84 15:54:05 -51.037734 1.2458 BFGS: 85 15:54:05 -51.085039 0.7551 BFGS: 86 15:54:05 -51.101047 0.6711 BFGS: 87 15:54:05 -51.105159 0.6709 BFGS: 88 15:54:05 -51.114460 0.6676 BFGS: 89 15:54:05 -51.126132 0.6635 BFGS: 90 15:54:05 -51.139973 0.6356 BFGS: 91 15:54:05 -51.144542 0.6208 BFGS: 92 15:54:05 -51.146158 0.6096 BFGS: 93 15:54:05 -51.146587 0.6029 BFGS: 94 15:54:06 -51.147565 0.5839 BFGS: 95 15:54:06 -51.148531 0.5605 BFGS: 96 15:54:06 -51.150104 0.5772 BFGS: 97 15:54:06 -51.151391 0.6090 BFGS: 98 15:54:06 -51.152636 0.6217 BFGS: 99 15:54:06 -51.153832 0.6169 BFGS: 100 15:54:06 -51.154992 0.5976 BFGS: 101 15:54:06 -51.155613 0.5763 BFGS: 102 15:54:06 -51.155779 0.5691 BFGS: 103 15:54:06 -51.155824 0.5696 BFGS: 104 15:54:07 -51.155843 0.5715 BFGS: 105 15:54:07 -51.155848 0.5721 BFGS: 106 15:54:07 -51.155869 0.5747 BFGS: 107 15:54:07 -51.155896 0.5768 BFGS: 108 15:54:07 -51.155995 0.5819 BFGS: 109 15:54:07 -51.156225 0.5896 BFGS: 110 15:54:07 -51.156860 0.6037 BFGS: 111 15:54:07 -51.158500 0.6288 BFGS: 112 15:54:07 -51.162870 0.6765 BFGS: 113 15:54:07 -51.174566 0.7705 BFGS: 114 15:54:07 -51.206924 0.9672 BFGS: 115 15:54:07 -51.262562 1.1977 BFGS: 116 15:54:07 -51.331575 1.3943 BFGS: 117 15:54:07 -51.411979 1.5456 BFGS: 118 15:54:07 -51.504746 1.6400 BFGS: 119 15:54:07 -51.611095 1.6826 BFGS: 120 15:54:07 -51.731875 1.6706 BFGS: 121 15:54:07 -51.870284 1.5690 BFGS: 122 15:54:07 -52.019487 1.3723 BFGS: 123 15:54:07 -52.169187 1.0472 BFGS: 124 15:54:07 -52.305203 0.6448 BFGS: 125 15:54:07 -52.390610 0.2432 BFGS: 126 15:54:07 -52.407893 0.0377 BFGS: 127 15:54:07 -52.408099 0.0138 BFGS: 128 15:54:07 -52.408114 0.0054 BFGS: 129 15:54:07 -52.408116 0.0011 BFGS: 130 15:54:07 -52.408116 0.0007 BFGS: 131 15:54:07 -52.408116 0.0001 BFGS: 132 15:54:07 -52.408116 0.0000 BFGS: 133 15:54:07 -52.408116 0.0000 BFGS: 134 15:54:07 -52.408116 0.0000 BFGS: 135 15:54:07 -52.408116 0.0000 BFGS: 136 15:54:07 -52.408116 0.0000 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.