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 09:51:36 -167.704397 0.568380 BFGS: 1 09:51:37 -167.756458 0.497174 BFGS: 2 09:51:37 -167.959111 0.275964 BFGS: 3 09:51:37 -167.997286 0.343621 BFGS: 4 09:51:37 -168.025123 0.361984 BFGS: 5 09:51:37 -168.099794 0.368339 BFGS: 6 09:51:37 -168.157721 0.459747 BFGS: 7 09:51:37 -168.224059 0.488896 BFGS: 8 09:51:37 -168.306106 0.514679 BFGS: 9 09:51:37 -168.406805 0.506511 BFGS: 10 09:51:37 -168.508296 0.610533 BFGS: 11 09:51:37 -168.592028 0.588165 BFGS: 12 09:51:37 -168.655411 0.455687 BFGS: 13 09:51:37 -168.710121 0.412077 BFGS: 14 09:51:37 -168.768542 0.408444 BFGS: 15 09:51:37 -168.814851 0.341011 BFGS: 16 09:51:37 -168.844679 0.285458 BFGS: 17 09:51:37 -168.864740 0.280006 BFGS: 18 09:51:37 -168.885316 0.282287 BFGS: 19 09:51:37 -168.908788 0.274123 BFGS: 20 09:51:37 -168.928269 0.256664 BFGS: 21 09:51:37 -168.946707 0.200744 BFGS: 22 09:51:37 -168.962457 0.166505 BFGS: 23 09:51:37 -168.971267 0.143420 BFGS: 24 09:51:37 -168.974417 0.125973 BFGS: 25 09:51:38 -168.976157 0.119208 BFGS: 26 09:51:38 -168.977622 0.108330 BFGS: 27 09:51:38 -168.978828 0.093600 BFGS: 28 09:51:38 -168.979995 0.075613 BFGS: 29 09:51:38 -168.981468 0.076087 BFGS: 30 09:51:38 -168.983307 0.068689 BFGS: 31 09:51:38 -168.984905 0.045043 BFGS: 32 09:51:38 -168.985731 0.034662 BFGS: 33 09:51:38 -168.986091 0.027774 BFGS: 34 09:51:38 -168.986432 0.025867 BFGS: 35 09:51:38 -168.986817 0.020326 BFGS: 36 09:51:38 -168.987052 0.013757 BFGS: 37 09:51:38 -168.987130 0.010898 BFGS: 38 09:51:38 -168.987164 0.010267 BFGS: 39 09:51:38 -168.987214 0.010166 BFGS: 40 09:51:39 -168.987286 0.010369 BFGS: 41 09:51:39 -168.987353 0.009856 BFGS: 42 09:51:39 -168.987387 0.008385 BFGS: 43 09:51:39 -168.987402 0.007300 BFGS: 44 09:51:39 -168.987419 0.006554 BFGS: 45 09:51:39 -168.987445 0.006902 BFGS: 46 09:51:39 -168.987470 0.007540 BFGS: 47 09:51:39 -168.987488 0.007886 BFGS: 48 09:51:39 -168.987498 0.006164 BFGS: 49 09:51:39 -168.987505 0.003573 BFGS: 50 09:51:39 -168.987511 0.002181 BFGS: 51 09:51:39 -168.987513 0.001384 BFGS: 52 09:51:39 -168.987513 0.001113 BFGS: 53 09:51:39 -168.987514 0.001043 BFGS: 54 09:51:39 -168.987514 0.000787 BFGS: 55 09:51:39 -168.987514 0.000498 BFGS: 56 09:51:39 -168.987514 0.000408 BFGS: 57 09:51:40 -168.987515 0.000339 BFGS: 58 09:51:40 -168.987515 0.000299 BFGS: 59 09:51:40 -168.987515 0.000209 BFGS: 60 09:51:40 -168.987515 0.000104 BFGS: 61 09:51:40 -168.987515 0.000059 BFGS: 62 09:51:40 -168.987515 0.000058 BFGS: 63 09:51:40 -168.987515 0.000050 BFGS: 64 09:51:40 -168.987515 0.000032 BFGS: 65 09:51:40 -168.987515 0.000016 BFGS: 66 09:51:41 -168.987515 0.000014 BFGS: 67 09:51:41 -168.987515 0.000011 BFGS: 68 09:51:41 -168.987515 0.000009 BFGS: 69 09:51:41 -168.987515 0.000007 BFGS: 70 09:51:41 -168.987515 0.000006 BFGS: 71 09:51:41 -168.987515 0.000005 BFGS: 72 09:51:41 -168.987515 0.000005 BFGS: 73 09:51:41 -168.987515 0.000004 BFGS: 74 09:51:41 -168.987515 0.000002 BFGS: 75 09:51:41 -168.987515 0.000002 BFGS: 76 09:51:41 -168.987515 0.000001 BFGS: 77 09:51:41 -168.987515 0.000001 BFGS: 78 09:51:41 -168.987515 0.000001 BFGS: 79 09:51:41 -168.987515 0.000001 BFGS: 80 09:51:42 -168.987515 0.000001 BFGS: 81 09:51:42 -168.987515 0.000000 BFGS: 82 09:51:42 -168.987515 0.000000 BFGS: 83 09:51:42 -168.987515 0.000000 BFGS: 84 09:51:42 -168.987515 0.000000 BFGS: 85 09:51:42 -168.987515 0.000000 BFGS: 86 09:51:42 -168.987515 0.000000 BFGS: 87 09:51:42 -168.987515 0.000000 BFGS: 88 09:51:42 -168.987515 0.000000 BFGS: 89 09:51:42 -168.987515 0.000000 BFGS: 90 09:51:42 -168.987515 0.000000 BFGS: 91 09:51:42 -168.987515 0.000000 BFGS: 92 09:51:42 -168.987515 0.000000 BFGS: 93 09:51:43 -168.987515 0.000000 BFGS: 94 09:51:43 -168.987515 0.000000 BFGS: 95 09:51:43 -168.987515 0.000000 BFGS: 96 09:51:43 -168.987515 0.000000 BFGS: 97 09:51:43 -168.987515 0.000000 BFGS: 98 09:51:43 -168.987515 0.000000 BFGS: 99 09:51:43 -168.987515 0.000000 BFGS: 100 09:51:43 -168.987515 0.000000 BFGS: 101 09:51:43 -168.987515 0.000000 BFGS: 102 09:51:43 -168.987515 0.000000 BFGS: 103 09:51:43 -168.987515 0.000000 BFGS: 104 09:51:43 -168.987515 0.000000 BFGS: 105 09:51:43 -168.987515 0.000000 BFGS: 106 09:51:43 -168.987515 0.000000 BFGS: 107 09:51:43 -168.987515 0.000000 BFGS: 108 09:51:43 -168.987515 0.000000 Minimization converged after 108 steps. Maximum force component: 9.100654743687818e-09 eV/Angstrom Maximum stress component: 6.360750982110866e-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 = [[2.82846718e-34 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([[9.532731859688926, -5.808466372632746e-18, -8.941146440026068e-37], [5.808466372632755e-18, 9.532731859688925, 1.5282048272857211e-19], [-1.5958347165706726e-37, 8.044393791546473e-20, 4.700753791143062]]) forces = [[ 3.08953445e-46 -1.55739385e-28 -9.10065474e-09] [ 1.87999987e-30 1.56679385e-28 9.10065474e-09] [ 9.26322831e-10 4.78128426e-10 -5.84974760e-10] [-9.26322831e-10 -4.78128426e-10 -5.84974760e-10] [ 4.78128426e-10 -9.26322831e-10 5.84974760e-10] [-4.78128426e-10 9.26322831e-10 5.84974760e-10] [-2.32706798e-09 3.19207048e-09 -1.40674541e-09] [ 2.32706798e-09 -3.19207048e-09 -1.40674541e-09] [ 3.19207048e-09 2.32706798e-09 1.40674541e-09] [-3.19207048e-09 -2.32706798e-09 1.40674541e-09] [ 1.75808590e-09 -1.81868988e-09 8.34527683e-10] [-1.75808590e-09 1.81868988e-09 8.34527683e-10] [-1.81868988e-09 -1.75808590e-09 -8.34527683e-10] [ 1.81868988e-09 1.75808590e-09 -8.34527683e-10] [-6.85661170e-09 -1.56711772e-09 -4.94715621e-09] [ 6.85661170e-09 1.56711772e-09 -4.94715621e-09] [-1.56711772e-09 6.85661170e-09 4.94715621e-09] [ 1.56711772e-09 -6.85661170e-09 4.94715621e-09] [ 2.34428739e-09 -1.79560886e-09 5.99017499e-09] [-2.34428739e-09 1.79560886e-09 5.99017499e-09] [-1.79560886e-09 -2.34428739e-09 -5.99017499e-09] [ 1.79560886e-09 2.34428739e-09 -5.99017499e-09]] stress = [-4.31364236e-11 -4.31364236e-11 -6.36075098e-11 -1.00236088e-30 -9.39834731e-49 6.46314885e-45] energy per atom = -7.681250665338478 =============================================== 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.