element(s): ['Ta'] AFLOW prototype label: A_tP22_81_g5h Parameter names: ['a', 'c/a', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.5159', '0.50856987', '0.69063101', '0.73655264', '0.87106122', '0.20569649', '0.29825194', '0.76393071', '0.28219504', '0.98949735', '0.16070732', '0.2857209', '0.43518453', '0.36701579', '0.25223229', '0.15810497', '0.47370384', '0.20017566'] model name: Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_Ta__SM_907764821792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0.5 0.69063101] [0.73655264 0.87106122 0.20569649] [0.29825194 0.76393071 0.28219504] [0.98949735 0.16070732 0.2857209 ] [0.43518453 0.36701579 0.25223229] [0.15810497 0.47370384 0.20017566]] spacegroup = 81 cell = [[9.5159, 0, 0], [0, 9.5159, 0], [0, 0, 4.8395]] ========================================= Step Time Energy fmax BFGS: 0 16:47:44 -167.704397 0.568380 BFGS: 1 16:47:44 -167.756458 0.497174 BFGS: 2 16:47:44 -167.959111 0.275964 BFGS: 3 16:47:44 -167.997286 0.343621 BFGS: 4 16:47:44 -168.025123 0.361984 BFGS: 5 16:47:44 -168.099794 0.368339 BFGS: 6 16:47:45 -168.157721 0.459747 BFGS: 7 16:47:45 -168.224059 0.488896 BFGS: 8 16:47:45 -168.306106 0.514679 BFGS: 9 16:47:45 -168.406805 0.506511 BFGS: 10 16:47:45 -168.508296 0.610533 BFGS: 11 16:47:45 -168.592028 0.588165 BFGS: 12 16:47:45 -168.655411 0.455687 BFGS: 13 16:47:45 -168.710121 0.412077 BFGS: 14 16:47:45 -168.768542 0.408444 BFGS: 15 16:47:45 -168.814851 0.341011 BFGS: 16 16:47:45 -168.844679 0.285458 BFGS: 17 16:47:45 -168.864740 0.280006 BFGS: 18 16:47:45 -168.885316 0.282287 BFGS: 19 16:47:45 -168.908788 0.274123 BFGS: 20 16:47:45 -168.928269 0.256664 BFGS: 21 16:47:45 -168.946707 0.200744 BFGS: 22 16:47:45 -168.962457 0.166505 BFGS: 23 16:47:45 -168.971267 0.143420 BFGS: 24 16:47:45 -168.974417 0.125973 BFGS: 25 16:47:45 -168.976157 0.119208 BFGS: 26 16:47:45 -168.977622 0.108330 BFGS: 27 16:47:45 -168.978828 0.093600 BFGS: 28 16:47:45 -168.979995 0.075613 BFGS: 29 16:47:45 -168.981468 0.076087 BFGS: 30 16:47:45 -168.983307 0.068689 BFGS: 31 16:47:45 -168.984905 0.045043 BFGS: 32 16:47:45 -168.985731 0.034662 BFGS: 33 16:47:45 -168.986091 0.027774 BFGS: 34 16:47:45 -168.986432 0.025867 BFGS: 35 16:47:45 -168.986817 0.020326 BFGS: 36 16:47:45 -168.987052 0.013757 BFGS: 37 16:47:45 -168.987130 0.010898 BFGS: 38 16:47:45 -168.987164 0.010267 BFGS: 39 16:47:45 -168.987214 0.010166 BFGS: 40 16:47:45 -168.987286 0.010369 BFGS: 41 16:47:45 -168.987353 0.009856 BFGS: 42 16:47:45 -168.987387 0.008385 BFGS: 43 16:47:45 -168.987402 0.007300 BFGS: 44 16:47:45 -168.987419 0.006554 BFGS: 45 16:47:45 -168.987445 0.006902 BFGS: 46 16:47:45 -168.987470 0.007540 BFGS: 47 16:47:45 -168.987488 0.007886 BFGS: 48 16:47:45 -168.987498 0.006164 BFGS: 49 16:47:45 -168.987505 0.003573 BFGS: 50 16:47:45 -168.987511 0.002181 BFGS: 51 16:47:45 -168.987513 0.001384 BFGS: 52 16:47:45 -168.987513 0.001113 BFGS: 53 16:47:45 -168.987514 0.001043 BFGS: 54 16:47:45 -168.987514 0.000787 BFGS: 55 16:47:45 -168.987514 0.000498 BFGS: 56 16:47:45 -168.987514 0.000408 BFGS: 57 16:47:45 -168.987515 0.000339 BFGS: 58 16:47:45 -168.987515 0.000299 BFGS: 59 16:47:45 -168.987515 0.000209 BFGS: 60 16:47:45 -168.987515 0.000104 BFGS: 61 16:47:45 -168.987515 0.000059 BFGS: 62 16:47:45 -168.987515 0.000058 BFGS: 63 16:47:45 -168.987515 0.000050 BFGS: 64 16:47:46 -168.987515 0.000032 BFGS: 65 16:47:46 -168.987515 0.000016 BFGS: 66 16:47:46 -168.987515 0.000014 BFGS: 67 16:47:46 -168.987515 0.000011 BFGS: 68 16:47:46 -168.987515 0.000009 BFGS: 69 16:47:46 -168.987515 0.000007 BFGS: 70 16:47:46 -168.987515 0.000006 BFGS: 71 16:47:46 -168.987515 0.000005 BFGS: 72 16:47:46 -168.987515 0.000005 BFGS: 73 16:47:46 -168.987515 0.000004 BFGS: 74 16:47:46 -168.987515 0.000002 BFGS: 75 16:47:46 -168.987515 0.000002 BFGS: 76 16:47:46 -168.987515 0.000001 BFGS: 77 16:47:46 -168.987515 0.000001 BFGS: 78 16:47:46 -168.987515 0.000001 BFGS: 79 16:47:46 -168.987515 0.000001 BFGS: 80 16:47:46 -168.987515 0.000001 BFGS: 81 16:47:46 -168.987515 0.000000 BFGS: 82 16:47:46 -168.987515 0.000000 BFGS: 83 16:47:46 -168.987515 0.000000 BFGS: 84 16:47:46 -168.987515 0.000000 BFGS: 85 16:47:46 -168.987515 0.000000 BFGS: 86 16:47:46 -168.987515 0.000000 BFGS: 87 16:47:46 -168.987515 0.000000 BFGS: 88 16:47:46 -168.987515 0.000000 BFGS: 89 16:47:46 -168.987515 0.000000 BFGS: 90 16:47:46 -168.987515 0.000000 BFGS: 91 16:47:46 -168.987515 0.000000 BFGS: 92 16:47:46 -168.987515 0.000000 BFGS: 93 16:47:46 -168.987515 0.000000 BFGS: 94 16:47:46 -168.987515 0.000000 BFGS: 95 16:47:46 -168.987515 0.000000 BFGS: 96 16:47:46 -168.987515 0.000000 BFGS: 97 16:47:47 -168.987515 0.000000 BFGS: 98 16:47:47 -168.987515 0.000000 BFGS: 99 16:47:47 -168.987515 0.000000 BFGS: 100 16:47:47 -168.987515 0.000000 BFGS: 101 16:47:47 -168.987515 0.000000 BFGS: 102 16:47:47 -168.987515 0.000000 BFGS: 103 16:47:47 -168.987515 0.000000 BFGS: 104 16:47:47 -168.987515 0.000000 BFGS: 105 16:47:47 -168.987515 0.000000 BFGS: 106 16:47:47 -168.987515 0.000000 BFGS: 107 16:47:47 -168.987515 0.000000 BFGS: 108 16:47:47 -168.987515 0.000000 Minimization converged after 108 steps. Maximum force component: 9.100658560079463e-09 eV/Angstrom Maximum stress component: 6.360834501294754e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[8.08133481e-35 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [7.41015238e-01 8.70625173e-01 2.50000000e-01] [2.58984762e-01 1.29374827e-01 2.50000000e-01] [8.70625173e-01 2.58984762e-01 7.50000000e-01] [1.29374827e-01 7.41015238e-01 7.50000000e-01] [2.99935115e-01 7.92514359e-01 2.50000000e-01] [7.00064885e-01 2.07485641e-01 2.50000000e-01] [7.92514359e-01 7.00064885e-01 7.50000000e-01] [2.07485641e-01 2.99935115e-01 7.50000000e-01] [9.85503829e-01 1.56209361e-01 2.50000000e-01] [1.44961712e-02 8.43790639e-01 2.50000000e-01] [1.56209361e-01 1.44961712e-02 7.50000000e-01] [8.43790639e-01 9.85503829e-01 7.50000000e-01] [4.47907531e-01 3.60083983e-01 2.50000000e-01] [5.52092469e-01 6.39916017e-01 2.50000000e-01] [3.60083983e-01 5.52092469e-01 7.50000000e-01] [6.39916017e-01 4.47907531e-01 7.50000000e-01] [1.75611100e-01 5.09308598e-01 2.50000000e-01] [8.24388900e-01 4.90691402e-01 2.50000000e-01] [5.09308598e-01 8.24388900e-01 7.50000000e-01] [4.90691402e-01 1.75611100e-01 7.50000000e-01]] cellpar = Cell([[9.532731859688925, 2.3551682370898515e-18, -2.9029572223025254e-37], [-2.3551682370898484e-18, 9.532731859688923, -6.247030517483248e-18], [5.461717608776163e-37, -3.269575135864102e-18, 4.700753791143061]]) forces = [[-1.87999987e-30 6.32989692e-27 -9.10065856e-09] [ 1.05738844e-45 -6.32989692e-27 9.10065856e-09] [ 9.26319878e-10 4.78117494e-10 -5.84966939e-10] [-9.26319878e-10 -4.78117494e-10 -5.84966939e-10] [ 4.78117494e-10 -9.26319878e-10 5.84966939e-10] [-4.78117494e-10 9.26319878e-10 5.84966939e-10] [-2.32707522e-09 3.19206687e-09 -1.40673744e-09] [ 2.32707522e-09 -3.19206687e-09 -1.40673744e-09] [ 3.19206687e-09 2.32707522e-09 1.40673744e-09] [-3.19206687e-09 -2.32707522e-09 1.40673744e-09] [ 1.75808619e-09 -1.81868332e-09 8.34535843e-10] [-1.75808619e-09 1.81868332e-09 8.34535843e-10] [-1.81868332e-09 -1.75808619e-09 -8.34535843e-10] [ 1.81868332e-09 1.75808619e-09 -8.34535843e-10] [-6.85662482e-09 -1.56712951e-09 -4.94715369e-09] [ 6.85662482e-09 1.56712951e-09 -4.94715369e-09] [-1.56712951e-09 6.85662482e-09 4.94715369e-09] [ 1.56712951e-09 -6.85662482e-09 4.94715369e-09] [ 2.34429159e-09 -1.79560986e-09 5.99018195e-09] [-2.34429159e-09 1.79560986e-09 5.99018195e-09] [-1.79560986e-09 -2.34429159e-09 -5.99018195e-09] [ 1.79560986e-09 2.34429159e-09 -5.99018195e-09]] stress = [-4.31371776e-11 -4.31371776e-11 -6.36083450e-11 -7.52818336e-29 1.10026062e-33 7.82756564e-46] energy per atom = -7.681250665338487 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP22_81_g5h, while relaxed is A_tP22_84_c5j. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.