element(s): ['Al', 'Ni'] AFLOW prototype label: A3B_oP16_62_cd_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5475', '1.1260023', '0.73505918', '0.0069209499', '0.41270791', '0.36993921', '0.5595401', '0.8282189', '0.94590002', '0.13714974'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni'] representative atom coordinates = [[0.00692095 0.25 0.41270791] [0.8282189 0.94590002 0.13714974] [0.36993921 0.25 0.5595401 ]] spacegroup = 62 cell = [[6.5475, 0, 0], [0, 7.3725, 0], [0, 0, 4.8128]] ========================================= Step Time Energy fmax BFGS: 0 15:18:09 -49.318939 1.727629 BFGS: 1 15:18:09 -49.467194 1.705410 BFGS: 2 15:18:09 -49.743965 1.650434 BFGS: 3 15:18:09 -49.995759 1.583499 BFGS: 4 15:18:09 -50.225837 1.507279 BFGS: 5 15:18:09 -50.436661 1.425756 BFGS: 6 15:18:09 -50.630332 1.345567 BFGS: 7 15:18:09 -50.808857 1.272366 BFGS: 8 15:18:09 -50.973967 1.208783 BFGS: 9 15:18:09 -51.127122 1.151410 BFGS: 10 15:18:09 -51.269334 1.095344 BFGS: 11 15:18:09 -51.400945 1.037289 BFGS: 12 15:18:09 -51.522246 0.975392 BFGS: 13 15:18:09 -51.633418 0.910497 BFGS: 14 15:18:09 -51.734773 0.844444 BFGS: 15 15:18:09 -51.827210 0.779483 BFGS: 16 15:18:09 -51.912131 0.716312 BFGS: 17 15:18:09 -51.990750 0.655059 BFGS: 18 15:18:09 -52.063820 0.594673 BFGS: 19 15:18:09 -52.131447 0.566910 BFGS: 20 15:18:09 -52.193764 0.537681 BFGS: 21 15:18:10 -52.250835 0.505148 BFGS: 22 15:18:10 -52.302849 0.468986 BFGS: 23 15:18:10 -52.349753 0.429460 BFGS: 24 15:18:10 -52.391358 0.387613 BFGS: 25 15:18:10 -52.427753 0.345418 BFGS: 26 15:18:10 -52.459797 0.315513 BFGS: 27 15:18:10 -52.488076 0.297054 BFGS: 28 15:18:10 -52.512799 0.276869 BFGS: 29 15:18:10 -52.533777 0.255156 BFGS: 30 15:18:10 -52.550831 0.267572 BFGS: 31 15:18:10 -52.564140 0.293811 BFGS: 32 15:18:10 -52.575525 0.315219 BFGS: 33 15:18:10 -52.587919 0.319139 BFGS: 34 15:18:10 -52.608915 0.291600 BFGS: 35 15:18:10 -52.628281 0.235543 BFGS: 36 15:18:10 -52.640774 0.178639 BFGS: 37 15:18:10 -52.648786 0.130091 BFGS: 38 15:18:10 -52.655196 0.122583 BFGS: 39 15:18:10 -52.665522 0.120439 BFGS: 40 15:18:10 -52.679795 0.136900 BFGS: 41 15:18:10 -52.696906 0.153652 BFGS: 42 15:18:10 -52.715547 0.170089 BFGS: 43 15:18:10 -52.734425 0.185782 BFGS: 44 15:18:10 -52.753905 0.199291 BFGS: 45 15:18:10 -52.774818 0.207009 BFGS: 46 15:18:10 -52.789280 0.239191 BFGS: 47 15:18:10 -52.797290 0.193906 BFGS: 48 15:18:10 -52.810093 0.086903 BFGS: 49 15:18:10 -52.815230 0.080300 BFGS: 50 15:18:10 -52.818453 0.068368 BFGS: 51 15:18:10 -52.820283 0.082244 BFGS: 52 15:18:10 -52.823351 0.082911 BFGS: 53 15:18:10 -52.828746 0.125705 BFGS: 54 15:18:10 -52.839995 0.192260 BFGS: 55 15:18:10 -52.856022 0.250603 BFGS: 56 15:18:10 -52.872011 0.312775 BFGS: 57 15:18:10 -52.887195 0.370420 BFGS: 58 15:18:10 -52.904326 0.421025 BFGS: 59 15:18:10 -52.925863 0.461398 BFGS: 60 15:18:10 -52.951715 0.500527 BFGS: 61 15:18:10 -52.981581 0.550893 BFGS: 62 15:18:10 -53.021915 0.611068 BFGS: 63 15:18:10 -53.082838 0.670364 BFGS: 64 15:18:10 -53.166483 0.720635 BFGS: 65 15:18:10 -53.265154 0.762260 BFGS: 66 15:18:10 -53.365469 0.789892 BFGS: 67 15:18:10 -53.472707 0.803649 BFGS: 68 15:18:10 -53.596541 0.804869 BFGS: 69 15:18:10 -53.744304 0.794041 BFGS: 70 15:18:10 -53.912239 0.770640 BFGS: 71 15:18:10 -54.083501 0.734163 BFGS: 72 15:18:10 -54.274584 0.718875 BFGS: 73 15:18:10 -54.440653 0.678490 BFGS: 74 15:18:10 -54.605964 0.656087 BFGS: 75 15:18:10 -54.751294 0.619451 BFGS: 76 15:18:10 -54.888191 0.587448 BFGS: 77 15:18:10 -55.012738 0.550604 BFGS: 78 15:18:10 -55.123581 0.517139 BFGS: 79 15:18:10 -55.216195 0.486970 BFGS: 80 15:18:10 -55.295744 0.462724 BFGS: 81 15:18:10 -55.361739 0.443534 BFGS: 82 15:18:10 -55.416376 0.428851 BFGS: 83 15:18:10 -55.460073 0.416272 BFGS: 84 15:18:10 -55.495161 0.403311 BFGS: 85 15:18:10 -55.523500 0.388829 BFGS: 86 15:18:10 -55.547826 0.371682 BFGS: 87 15:18:10 -55.570783 0.351833 BFGS: 88 15:18:10 -55.594671 0.329432 BFGS: 89 15:18:10 -55.620877 0.311531 BFGS: 90 15:18:10 -55.649968 0.327717 BFGS: 91 15:18:10 -55.681811 0.339533 BFGS: 92 15:18:10 -55.715737 0.343137 BFGS: 93 15:18:10 -55.750620 0.337113 BFGS: 94 15:18:10 -55.784931 0.320104 BFGS: 95 15:18:10 -55.817090 0.290463 BFGS: 96 15:18:10 -55.845134 0.245185 BFGS: 97 15:18:10 -55.865770 0.205824 BFGS: 98 15:18:10 -55.880695 0.187846 BFGS: 99 15:18:10 -55.892597 0.177077 BFGS: 100 15:18:10 -55.909854 0.192829 BFGS: 101 15:18:10 -55.926291 0.201865 BFGS: 102 15:18:10 -55.940399 0.179558 BFGS: 103 15:18:10 -55.949756 0.142523 BFGS: 104 15:18:10 -55.956949 0.102347 BFGS: 105 15:18:10 -55.962690 0.071231 BFGS: 106 15:18:10 -55.967494 0.086255 BFGS: 107 15:18:10 -55.971126 0.089094 BFGS: 108 15:18:10 -55.974656 0.077956 BFGS: 109 15:18:10 -55.976750 0.072843 BFGS: 110 15:18:10 -55.978199 0.048866 BFGS: 111 15:18:10 -55.979089 0.046346 BFGS: 112 15:18:10 -55.979536 0.045183 BFGS: 113 15:18:10 -55.979706 0.044588 BFGS: 114 15:18:10 -55.979828 0.043756 BFGS: 115 15:18:10 -55.980038 0.041747 BFGS: 116 15:18:10 -55.980488 0.038166 BFGS: 117 15:18:10 -55.981430 0.044079 BFGS: 118 15:18:10 -55.982883 0.048955 BFGS: 119 15:18:10 -55.984538 0.050565 BFGS: 120 15:18:10 -55.986353 0.049033 BFGS: 121 15:18:10 -55.988189 0.044083 BFGS: 122 15:18:10 -55.989810 0.036605 BFGS: 123 15:18:10 -55.990660 0.032574 BFGS: 124 15:18:10 -55.990973 0.026723 BFGS: 125 15:18:10 -55.991282 0.017225 BFGS: 126 15:18:10 -55.991349 0.017697 BFGS: 127 15:18:10 -55.991429 0.021066 BFGS: 128 15:18:10 -55.991435 0.021409 BFGS: 129 15:18:10 -55.991444 0.021963 BFGS: 130 15:18:10 -55.991461 0.022189 BFGS: 131 15:18:10 -55.991508 0.021976 BFGS: 132 15:18:10 -55.991606 0.020034 BFGS: 133 15:18:10 -55.991777 0.014521 BFGS: 134 15:18:10 -55.991955 0.006090 BFGS: 135 15:18:10 -55.992038 0.001756 BFGS: 136 15:18:10 -55.992051 0.000441 BFGS: 137 15:18:10 -55.992052 0.000091 BFGS: 138 15:18:10 -55.992052 0.000005 BFGS: 139 15:18:10 -55.992052 0.000002 BFGS: 140 15:18:10 -55.992052 0.000001 BFGS: 141 15:18:10 -55.992052 0.000000 BFGS: 142 15:18:10 -55.992052 0.000000 BFGS: 143 15:18:10 -55.992052 0.000000 Minimization converged after 143 steps. Maximum force component: 4.571449252564058e-09 eV/Angstrom Maximum stress component: 9.247348469396748e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[1.00000000e+00 2.50000000e-01 5.00000000e-01] [5.00000000e-01 7.50000000e-01 1.00000000e+00] [2.58366661e-11 7.50000000e-01 5.00000000e-01] [5.00000000e-01 2.50000000e-01 3.41598072e-10] [7.50000000e-01 1.00000000e+00 2.50000000e-01] [7.50000000e-01 7.20442957e-12 7.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [2.50000000e-01 7.20442951e-12 7.50000000e-01] [2.50000000e-01 1.00000000e+00 2.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 5.00000000e-01] [1.91002473e-11 7.50000000e-01 2.11077358e-10] [5.00000000e-01 7.50000000e-01 5.00000000e-01] [1.00000000e+00 2.50000000e-01 1.00000000e+00]] cellpar = Cell([[5.656136464427975, -1.4957983446423473e-36, 0.0], [-2.5888590749867354e-36, 7.998984898521917, 0.0], [0.0, 0.0, 5.656136463797212]]) forces = [[ 3.65190008e-10 3.94380404e-31 4.57144925e-09] [-3.65190008e-10 9.65766320e-47 4.57144925e-09] [-3.65190008e-10 -1.97190202e-31 -4.57144925e-09] [ 3.65190008e-10 3.94380404e-31 -4.57144925e-09] [-1.34869170e-09 -1.16339155e-10 8.48397977e-10] [ 1.34869170e-09 1.16339155e-10 8.48397977e-10] [ 1.34869170e-09 -1.16339155e-10 -8.48397977e-10] [-1.34869170e-09 1.16339155e-10 -8.48397977e-10] [ 1.34869170e-09 1.16339155e-10 -8.48397977e-10] [-1.34869170e-09 -1.16339155e-10 -8.48397977e-10] [-1.34869170e-09 1.16339155e-10 8.48397977e-10] [ 1.34869170e-09 -1.16339155e-10 8.48397977e-10] [ 1.59820043e-10 -3.94380404e-31 -2.65225063e-10] [-1.59820043e-10 2.95785303e-31 -2.65225063e-10] [-1.59820043e-10 -3.94380404e-31 2.65225063e-10] [ 1.59820043e-10 -4.22653445e-47 2.65225063e-10]] stress = [-3.23034400e-11 -5.51968666e-11 -9.24734847e-11 0.00000000e+00 0.00000000e+00 -5.44873516e-34] energy per atom = -3.4995032453544495 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B_oP16_62_cd_c, while relaxed is A3B_cP4_221_c_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.