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 13:36:53 -55.580135 2.5353 BFGS: 1 13:36:53 -55.965367 2.3471 BFGS: 2 13:36:53 -56.432104 2.1061 BFGS: 3 13:36:53 -56.835153 1.8799 BFGS: 4 13:36:53 -57.184030 1.6646 BFGS: 5 13:36:53 -57.489550 1.4573 BFGS: 6 13:36:53 -57.762320 1.2561 BFGS: 7 13:36:53 -58.006893 1.0603 BFGS: 8 13:36:53 -58.222550 0.8699 BFGS: 9 13:36:53 -58.409912 0.6858 BFGS: 10 13:36:53 -58.571342 0.6461 BFGS: 11 13:36:53 -58.709631 0.6123 BFGS: 12 13:36:53 -58.827543 0.5727 BFGS: 13 13:36:53 -58.928043 0.5893 BFGS: 14 13:36:53 -59.014887 0.6023 BFGS: 15 13:36:53 -59.090942 0.5942 BFGS: 16 13:36:53 -59.160401 0.5600 BFGS: 17 13:36:53 -59.232556 0.6701 BFGS: 18 13:36:53 -59.317245 0.7862 BFGS: 19 13:36:53 -59.402681 0.8185 BFGS: 20 13:36:53 -59.494705 0.7515 BFGS: 21 13:36:53 -59.559517 0.6350 BFGS: 22 13:36:53 -59.601140 0.5288 BFGS: 23 13:36:53 -59.632401 0.4307 BFGS: 24 13:36:53 -59.660053 0.3778 BFGS: 25 13:36:53 -59.689991 0.3695 BFGS: 26 13:36:53 -59.725054 0.3384 BFGS: 27 13:36:53 -59.765139 0.2980 BFGS: 28 13:36:53 -59.806972 0.3323 BFGS: 29 13:36:53 -59.840930 0.3317 BFGS: 30 13:36:53 -59.874644 0.3653 BFGS: 31 13:36:53 -59.914067 0.3544 BFGS: 32 13:36:53 -59.957242 0.2952 BFGS: 33 13:36:53 -59.997099 0.2416 BFGS: 34 13:36:53 -60.016666 0.2566 BFGS: 35 13:36:53 -60.027853 0.2424 BFGS: 36 13:36:53 -60.036525 0.2473 BFGS: 37 13:36:53 -60.050997 0.2479 BFGS: 38 13:36:53 -60.065253 0.2098 BFGS: 39 13:36:53 -60.075305 0.1959 BFGS: 40 13:36:53 -60.080405 0.1566 BFGS: 41 13:36:53 -60.085952 0.1720 BFGS: 42 13:36:53 -60.095413 0.1891 BFGS: 43 13:36:53 -60.103825 0.1680 BFGS: 44 13:36:53 -60.107651 0.1228 BFGS: 45 13:36:53 -60.109349 0.0857 BFGS: 46 13:36:53 -60.110308 0.0851 BFGS: 47 13:36:53 -60.111794 0.1016 BFGS: 48 13:36:53 -60.113566 0.1039 BFGS: 49 13:36:53 -60.115283 0.0875 BFGS: 50 13:36:53 -60.117077 0.0828 BFGS: 51 13:36:53 -60.119614 0.0759 BFGS: 52 13:36:53 -60.123521 0.0686 BFGS: 53 13:36:53 -60.127324 0.0550 BFGS: 54 13:36:53 -60.129814 0.0572 BFGS: 55 13:36:53 -60.130225 0.0542 BFGS: 56 13:36:53 -60.130409 0.0609 BFGS: 57 13:36:53 -60.130562 0.0630 BFGS: 58 13:36:53 -60.131051 0.0635 BFGS: 59 13:36:53 -60.131913 0.0568 BFGS: 60 13:36:53 -60.133179 0.0369 BFGS: 61 13:36:53 -60.134064 0.0202 BFGS: 62 13:36:53 -60.134303 0.0062 BFGS: 63 13:36:53 -60.134322 0.0007 BFGS: 64 13:36:53 -60.134322 0.0001 BFGS: 65 13:36:53 -60.134322 0.0000 BFGS: 66 13:36:53 -60.134322 0.0000 BFGS: 67 13:36:53 -60.134322 0.0000 BFGS: 68 13:36:53 -60.134322 0.0000 BFGS: 69 13:36:53 -60.134322 0.0000 BFGS: 70 13:36:53 -60.134322 0.0000 Minimization converged after 70 steps. Maximum force component: 7.666163025243401e-09 eV/Angstrom Maximum stress component: 2.194534468242873e-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, -8.235873402552252e-37, 0.0], [4.219579728193888e-36, 3.9739037810195055, 0.0], [0.0, 0.0, 8.562066132627182]]) forces = [[ 7.00374224e-09 3.91857167e-31 4.29007644e-09] [-7.00374224e-09 -5.87785750e-31 4.29007644e-09] [-7.00374224e-09 3.91857167e-31 -4.29007644e-09] [ 7.00374224e-09 5.87785750e-31 -4.29007644e-09] [ 3.10795806e-10 4.89821458e-32 7.08777437e-09] [-3.10795806e-10 -9.79642917e-32 7.08777437e-09] [-3.10795806e-10 -9.79642917e-32 -7.08777437e-09] [ 3.10795806e-10 -9.79642917e-32 -7.08777437e-09] [-7.66616303e-09 -4.89821458e-31 -4.23615905e-09] [ 7.66616303e-09 -1.10432043e-45 -4.23615905e-09] [ 7.66616303e-09 -1.10432043e-45 4.23615905e-09] [-7.66616303e-09 -4.89821458e-31 4.23615905e-09]] stress = [-1.74827663e-11 -2.19453447e-10 -4.30687272e-11 0.00000000e+00 0.00000000e+00 -4.34010757e-33] energy per atom = -5.01119354059061 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0