element(s): ['Al', 'Pt'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4437', '0.74892077', '1.4520455', '0.30440816', '0.39549436', '0.95865506', '0.7918827', '0.83712741', '0.43172681'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Pt', 'Pt'] representative atom coordinates = [[0.30440816 0.25 0.39549436] [0.95865506 0.25 0.7918827 ] [0.83712741 0.25 0.43172681]] spacegroup = 62 cell = [[5.4437, 0, 0], [0, 4.0769, 0], [0, 0, 7.9045]] ========================================= Step Time Energy fmax BFGS: 0 13:30:07 -55.580135 2.535298 BFGS: 1 13:30:07 -55.965367 2.347095 BFGS: 2 13:30:07 -56.432104 2.106065 BFGS: 3 13:30:07 -56.835153 1.879900 BFGS: 4 13:30:07 -57.184030 1.664629 BFGS: 5 13:30:07 -57.489550 1.457342 BFGS: 6 13:30:07 -57.762320 1.256144 BFGS: 7 13:30:07 -58.006893 1.060291 BFGS: 8 13:30:07 -58.222550 0.869868 BFGS: 9 13:30:07 -58.409912 0.685841 BFGS: 10 13:30:07 -58.571342 0.646054 BFGS: 11 13:30:07 -58.709631 0.612286 BFGS: 12 13:30:07 -58.827543 0.572683 BFGS: 13 13:30:07 -58.928043 0.589250 BFGS: 14 13:30:07 -59.014887 0.602277 BFGS: 15 13:30:07 -59.090942 0.594215 BFGS: 16 13:30:07 -59.160401 0.560011 BFGS: 17 13:30:07 -59.232556 0.670080 BFGS: 18 13:30:07 -59.317245 0.786206 BFGS: 19 13:30:07 -59.402681 0.818521 BFGS: 20 13:30:07 -59.494705 0.751468 BFGS: 21 13:30:07 -59.559517 0.635028 BFGS: 22 13:30:07 -59.601140 0.528813 BFGS: 23 13:30:07 -59.632401 0.430684 BFGS: 24 13:30:07 -59.660053 0.377788 BFGS: 25 13:30:07 -59.689991 0.369475 BFGS: 26 13:30:07 -59.725054 0.338385 BFGS: 27 13:30:07 -59.765139 0.297954 BFGS: 28 13:30:07 -59.806972 0.332279 BFGS: 29 13:30:07 -59.840930 0.331735 BFGS: 30 13:30:07 -59.874644 0.365305 BFGS: 31 13:30:08 -59.914067 0.354372 BFGS: 32 13:30:08 -59.957242 0.295176 BFGS: 33 13:30:08 -59.997099 0.241633 BFGS: 34 13:30:08 -60.016666 0.256600 BFGS: 35 13:30:08 -60.027853 0.242447 BFGS: 36 13:30:08 -60.036525 0.247299 BFGS: 37 13:30:08 -60.050997 0.247945 BFGS: 38 13:30:08 -60.065253 0.209751 BFGS: 39 13:30:08 -60.075305 0.195868 BFGS: 40 13:30:08 -60.080405 0.156609 BFGS: 41 13:30:08 -60.085952 0.172004 BFGS: 42 13:30:08 -60.095413 0.189128 BFGS: 43 13:30:08 -60.103825 0.167996 BFGS: 44 13:30:08 -60.107651 0.122846 BFGS: 45 13:30:08 -60.109349 0.085710 BFGS: 46 13:30:08 -60.110308 0.085089 BFGS: 47 13:30:08 -60.111794 0.101560 BFGS: 48 13:30:08 -60.113566 0.103882 BFGS: 49 13:30:08 -60.115283 0.087536 BFGS: 50 13:30:08 -60.117077 0.082771 BFGS: 51 13:30:08 -60.119614 0.075872 BFGS: 52 13:30:08 -60.123521 0.068637 BFGS: 53 13:30:08 -60.127324 0.054974 BFGS: 54 13:30:08 -60.129814 0.057207 BFGS: 55 13:30:08 -60.130225 0.054182 BFGS: 56 13:30:08 -60.130409 0.060928 BFGS: 57 13:30:08 -60.130562 0.062974 BFGS: 58 13:30:08 -60.131051 0.063498 BFGS: 59 13:30:08 -60.131913 0.056808 BFGS: 60 13:30:08 -60.133179 0.036918 BFGS: 61 13:30:08 -60.134064 0.020211 BFGS: 62 13:30:08 -60.134303 0.006222 BFGS: 63 13:30:08 -60.134322 0.000736 BFGS: 64 13:30:08 -60.134322 0.000104 BFGS: 65 13:30:08 -60.134322 0.000010 BFGS: 66 13:30:08 -60.134322 0.000002 BFGS: 67 13:30:08 -60.134322 0.000001 BFGS: 68 13:30:08 -60.134322 0.000000 BFGS: 69 13:30:08 -60.134322 0.000000 BFGS: 70 13:30:08 -60.134322 0.000000 Minimization converged after 70 steps. Maximum force component: 7.666164946422546e-09 eV/Angstrom Maximum stress component: 2.1945322823922842e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[0.4005277 0.25 0.42840064] [0.0994723 0.75 0.92840064] [0.5994723 0.75 0.57159936] [0.9005277 0.25 0.07159936] [0.84706658 0.25 0.73671987] [0.65293342 0.75 0.23671987] [0.15293342 0.75 0.26328013] [0.34706658 0.25 0.76328013] [0.90108272 0.25 0.40959013] [0.59891728 0.75 0.90959013] [0.09891728 0.75 0.59040987] [0.40108272 0.25 0.09040987]] cellpar = Cell([[5.717321388477224, -3.7124038361445736e-36, 0.0], [2.7938210949682497e-36, 3.9739037810195077, 0.0], [0.0, 0.0, 8.56206613262718]]) forces = [[ 7.00374535e-09 -3.91857167e-31 4.29008177e-09] [-7.00374535e-09 9.79642917e-32 4.29008177e-09] [-7.00374535e-09 4.54771200e-45 -4.29008177e-09] [ 7.00374535e-09 -4.54771200e-45 -4.29008177e-09] [ 3.10783159e-10 2.93892875e-31 7.08778867e-09] [-3.10783159e-10 2.01799499e-46 7.08778867e-09] [-3.10783159e-10 -3.91857167e-31 -7.08778867e-09] [ 3.10783159e-10 -2.01799499e-46 -7.08778867e-09] [-7.66616495e-09 -7.83714333e-31 -4.23614751e-09] [ 7.66616495e-09 -1.95928583e-31 -4.23614751e-09] [ 7.66616495e-09 -5.87785750e-31 4.23614751e-09] [-7.66616495e-09 -3.91857167e-31 4.23614751e-09]] stress = [-1.74825517e-11 -2.19453228e-10 -4.30683517e-11 0.00000000e+00 0.00000000e+00 -6.22461686e-47] energy per atom = -5.011193540590611 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0