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 15:45:03 -49.318939 1.7276 BFGS: 1 15:45:03 -49.467194 1.7054 BFGS: 2 15:45:03 -49.743965 1.6504 BFGS: 3 15:45:03 -49.995759 1.5835 BFGS: 4 15:45:03 -50.225837 1.5073 BFGS: 5 15:45:03 -50.436661 1.4258 BFGS: 6 15:45:03 -50.630332 1.3456 BFGS: 7 15:45:03 -50.808857 1.2724 BFGS: 8 15:45:03 -50.973967 1.2088 BFGS: 9 15:45:03 -51.127122 1.1514 BFGS: 10 15:45:03 -51.269334 1.0953 BFGS: 11 15:45:03 -51.400945 1.0373 BFGS: 12 15:45:03 -51.522246 0.9754 BFGS: 13 15:45:03 -51.633418 0.9105 BFGS: 14 15:45:03 -51.734773 0.8444 BFGS: 15 15:45:03 -51.827210 0.7795 BFGS: 16 15:45:03 -51.912131 0.7163 BFGS: 17 15:45:03 -51.990750 0.6551 BFGS: 18 15:45:03 -52.063820 0.5947 BFGS: 19 15:45:03 -52.131447 0.5669 BFGS: 20 15:45:03 -52.193764 0.5377 BFGS: 21 15:45:03 -52.250835 0.5051 BFGS: 22 15:45:03 -52.302849 0.4690 BFGS: 23 15:45:03 -52.349753 0.4295 BFGS: 24 15:45:03 -52.391358 0.3876 BFGS: 25 15:45:03 -52.427753 0.3454 BFGS: 26 15:45:03 -52.459797 0.3155 BFGS: 27 15:45:03 -52.488076 0.2971 BFGS: 28 15:45:03 -52.512799 0.2769 BFGS: 29 15:45:03 -52.533777 0.2552 BFGS: 30 15:45:03 -52.550831 0.2676 BFGS: 31 15:45:03 -52.564140 0.2938 BFGS: 32 15:45:03 -52.575525 0.3152 BFGS: 33 15:45:03 -52.587919 0.3191 BFGS: 34 15:45:03 -52.608915 0.2916 BFGS: 35 15:45:03 -52.628281 0.2355 BFGS: 36 15:45:03 -52.640774 0.1786 BFGS: 37 15:45:03 -52.648786 0.1301 BFGS: 38 15:45:03 -52.655196 0.1226 BFGS: 39 15:45:03 -52.665522 0.1204 BFGS: 40 15:45:03 -52.679795 0.1369 BFGS: 41 15:45:03 -52.696906 0.1537 BFGS: 42 15:45:03 -52.715547 0.1701 BFGS: 43 15:45:03 -52.734425 0.1858 BFGS: 44 15:45:03 -52.753905 0.1993 BFGS: 45 15:45:03 -52.774818 0.2070 BFGS: 46 15:45:03 -52.789280 0.2392 BFGS: 47 15:45:03 -52.797290 0.1939 BFGS: 48 15:45:03 -52.810093 0.0869 BFGS: 49 15:45:03 -52.815230 0.0803 BFGS: 50 15:45:03 -52.818453 0.0684 BFGS: 51 15:45:03 -52.820283 0.0822 BFGS: 52 15:45:03 -52.823351 0.0829 BFGS: 53 15:45:03 -52.828746 0.1257 BFGS: 54 15:45:03 -52.839995 0.1923 BFGS: 55 15:45:03 -52.856022 0.2506 BFGS: 56 15:45:03 -52.872011 0.3128 BFGS: 57 15:45:03 -52.887195 0.3704 BFGS: 58 15:45:03 -52.904326 0.4210 BFGS: 59 15:45:03 -52.925863 0.4614 BFGS: 60 15:45:03 -52.951715 0.5005 BFGS: 61 15:45:03 -52.981581 0.5509 BFGS: 62 15:45:03 -53.021915 0.6111 BFGS: 63 15:45:03 -53.082838 0.6704 BFGS: 64 15:45:03 -53.166483 0.7206 BFGS: 65 15:45:03 -53.265154 0.7623 BFGS: 66 15:45:03 -53.365469 0.7899 BFGS: 67 15:45:03 -53.472707 0.8036 BFGS: 68 15:45:03 -53.596541 0.8049 BFGS: 69 15:45:03 -53.744304 0.7940 BFGS: 70 15:45:03 -53.912239 0.7706 BFGS: 71 15:45:03 -54.083501 0.7342 BFGS: 72 15:45:03 -54.274584 0.7189 BFGS: 73 15:45:03 -54.440653 0.6785 BFGS: 74 15:45:03 -54.605964 0.6561 BFGS: 75 15:45:03 -54.751294 0.6195 BFGS: 76 15:45:03 -54.888191 0.5874 BFGS: 77 15:45:03 -55.012738 0.5506 BFGS: 78 15:45:03 -55.123581 0.5171 BFGS: 79 15:45:03 -55.216195 0.4870 BFGS: 80 15:45:03 -55.295744 0.4627 BFGS: 81 15:45:03 -55.361739 0.4435 BFGS: 82 15:45:03 -55.416376 0.4289 BFGS: 83 15:45:03 -55.460073 0.4163 BFGS: 84 15:45:03 -55.495161 0.4033 BFGS: 85 15:45:03 -55.523500 0.3888 BFGS: 86 15:45:03 -55.547826 0.3717 BFGS: 87 15:45:03 -55.570783 0.3518 BFGS: 88 15:45:03 -55.594671 0.3294 BFGS: 89 15:45:03 -55.620877 0.3115 BFGS: 90 15:45:03 -55.649968 0.3277 BFGS: 91 15:45:03 -55.681811 0.3395 BFGS: 92 15:45:03 -55.715737 0.3431 BFGS: 93 15:45:03 -55.750620 0.3371 BFGS: 94 15:45:03 -55.784931 0.3201 BFGS: 95 15:45:03 -55.817090 0.2905 BFGS: 96 15:45:03 -55.845134 0.2452 BFGS: 97 15:45:03 -55.865770 0.2058 BFGS: 98 15:45:03 -55.880695 0.1878 BFGS: 99 15:45:03 -55.892597 0.1771 BFGS: 100 15:45:03 -55.909854 0.1928 BFGS: 101 15:45:03 -55.926291 0.2019 BFGS: 102 15:45:03 -55.940399 0.1796 BFGS: 103 15:45:03 -55.949756 0.1425 BFGS: 104 15:45:03 -55.956949 0.1023 BFGS: 105 15:45:03 -55.962690 0.0712 BFGS: 106 15:45:03 -55.967494 0.0863 BFGS: 107 15:45:03 -55.971126 0.0891 BFGS: 108 15:45:03 -55.974656 0.0780 BFGS: 109 15:45:03 -55.976750 0.0728 BFGS: 110 15:45:03 -55.978199 0.0489 BFGS: 111 15:45:03 -55.979089 0.0463 BFGS: 112 15:45:03 -55.979536 0.0452 BFGS: 113 15:45:03 -55.979706 0.0446 BFGS: 114 15:45:03 -55.979828 0.0438 BFGS: 115 15:45:03 -55.980038 0.0417 BFGS: 116 15:45:03 -55.980488 0.0382 BFGS: 117 15:45:03 -55.981430 0.0441 BFGS: 118 15:45:03 -55.982883 0.0490 BFGS: 119 15:45:03 -55.984538 0.0506 BFGS: 120 15:45:03 -55.986353 0.0490 BFGS: 121 15:45:03 -55.988189 0.0441 BFGS: 122 15:45:03 -55.989810 0.0366 BFGS: 123 15:45:03 -55.990660 0.0326 BFGS: 124 15:45:03 -55.990973 0.0267 BFGS: 125 15:45:03 -55.991282 0.0172 BFGS: 126 15:45:03 -55.991349 0.0177 BFGS: 127 15:45:03 -55.991429 0.0211 BFGS: 128 15:45:03 -55.991435 0.0214 BFGS: 129 15:45:03 -55.991444 0.0220 BFGS: 130 15:45:03 -55.991461 0.0222 BFGS: 131 15:45:03 -55.991508 0.0220 BFGS: 132 15:45:03 -55.991606 0.0200 BFGS: 133 15:45:03 -55.991777 0.0145 BFGS: 134 15:45:03 -55.991955 0.0061 BFGS: 135 15:45:03 -55.992038 0.0018 BFGS: 136 15:45:03 -55.992051 0.0004 BFGS: 137 15:45:03 -55.992052 0.0001 BFGS: 138 15:45:03 -55.992052 0.0000 BFGS: 139 15:45:03 -55.992052 0.0000 BFGS: 140 15:45:03 -55.992052 0.0000 BFGS: 141 15:45:03 -55.992052 0.0000 BFGS: 142 15:45:03 -55.992052 0.0000 BFGS: 143 15:45:03 -55.992052 0.0000 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.