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: MEAM_LAMMPS_ParkFellingerLenosky_2012_Ta__MO_105449194206_002 ==== 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 17:46:57 -167.704397 0.568380 BFGS: 1 17:46:57 -167.756458 0.497174 BFGS: 2 17:46:57 -167.959111 0.275964 BFGS: 3 17:46:57 -167.997286 0.343621 BFGS: 4 17:46:58 -168.025123 0.361984 BFGS: 5 17:46:58 -168.099794 0.368339 BFGS: 6 17:46:58 -168.157721 0.459747 BFGS: 7 17:46:58 -168.224059 0.488896 BFGS: 8 17:46:58 -168.306106 0.514679 BFGS: 9 17:46:58 -168.406805 0.506511 BFGS: 10 17:46:59 -168.508296 0.610533 BFGS: 11 17:46:59 -168.592028 0.588165 BFGS: 12 17:46:59 -168.655411 0.455687 BFGS: 13 17:46:59 -168.710121 0.412077 BFGS: 14 17:46:59 -168.768542 0.408444 BFGS: 15 17:46:59 -168.814851 0.341011 BFGS: 16 17:46:59 -168.844679 0.285458 BFGS: 17 17:46:59 -168.864740 0.280006 BFGS: 18 17:46:59 -168.885316 0.282287 BFGS: 19 17:46:59 -168.908788 0.274123 BFGS: 20 17:47:00 -168.928269 0.256664 BFGS: 21 17:47:00 -168.946707 0.200744 BFGS: 22 17:47:00 -168.962457 0.166505 BFGS: 23 17:47:00 -168.971267 0.143420 BFGS: 24 17:47:00 -168.974417 0.125973 BFGS: 25 17:47:00 -168.976157 0.119208 BFGS: 26 17:47:00 -168.977622 0.108330 BFGS: 27 17:47:01 -168.978828 0.093600 BFGS: 28 17:47:01 -168.979995 0.075613 BFGS: 29 17:47:01 -168.981468 0.076087 BFGS: 30 17:47:01 -168.983307 0.068689 BFGS: 31 17:47:01 -168.984905 0.045043 BFGS: 32 17:47:01 -168.985731 0.034662 BFGS: 33 17:47:01 -168.986091 0.027774 BFGS: 34 17:47:01 -168.986432 0.025867 BFGS: 35 17:47:01 -168.986817 0.020326 BFGS: 36 17:47:02 -168.987052 0.013757 BFGS: 37 17:47:02 -168.987130 0.010898 BFGS: 38 17:47:02 -168.987164 0.010267 BFGS: 39 17:47:02 -168.987214 0.010166 BFGS: 40 17:47:02 -168.987286 0.010369 BFGS: 41 17:47:02 -168.987353 0.009856 BFGS: 42 17:47:02 -168.987387 0.008385 BFGS: 43 17:47:02 -168.987402 0.007300 BFGS: 44 17:47:02 -168.987419 0.006554 BFGS: 45 17:47:02 -168.987445 0.006902 BFGS: 46 17:47:02 -168.987470 0.007540 BFGS: 47 17:47:02 -168.987488 0.007886 BFGS: 48 17:47:02 -168.987498 0.006164 BFGS: 49 17:47:02 -168.987505 0.003573 BFGS: 50 17:47:02 -168.987511 0.002181 BFGS: 51 17:47:02 -168.987513 0.001384 BFGS: 52 17:47:02 -168.987513 0.001113 BFGS: 53 17:47:02 -168.987514 0.001043 BFGS: 54 17:47:02 -168.987514 0.000787 BFGS: 55 17:47:02 -168.987514 0.000498 BFGS: 56 17:47:02 -168.987514 0.000408 BFGS: 57 17:47:02 -168.987515 0.000339 BFGS: 58 17:47:02 -168.987515 0.000299 BFGS: 59 17:47:02 -168.987515 0.000209 BFGS: 60 17:47:02 -168.987515 0.000104 BFGS: 61 17:47:02 -168.987515 0.000059 BFGS: 62 17:47:02 -168.987515 0.000058 BFGS: 63 17:47:02 -168.987515 0.000050 BFGS: 64 17:47:02 -168.987515 0.000032 BFGS: 65 17:47:02 -168.987515 0.000016 BFGS: 66 17:47:02 -168.987515 0.000014 BFGS: 67 17:47:02 -168.987515 0.000011 BFGS: 68 17:47:02 -168.987515 0.000009 BFGS: 69 17:47:02 -168.987515 0.000007 BFGS: 70 17:47:03 -168.987515 0.000006 BFGS: 71 17:47:03 -168.987515 0.000005 BFGS: 72 17:47:03 -168.987515 0.000005 BFGS: 73 17:47:03 -168.987515 0.000004 BFGS: 74 17:47:03 -168.987515 0.000002 BFGS: 75 17:47:03 -168.987515 0.000002 BFGS: 76 17:47:03 -168.987515 0.000001 BFGS: 77 17:47:03 -168.987515 0.000001 BFGS: 78 17:47:03 -168.987515 0.000001 BFGS: 79 17:47:03 -168.987515 0.000001 BFGS: 80 17:47:03 -168.987515 0.000001 BFGS: 81 17:47:03 -168.987515 0.000000 BFGS: 82 17:47:03 -168.987515 0.000000 BFGS: 83 17:47:03 -168.987515 0.000000 BFGS: 84 17:47:03 -168.987515 0.000000 BFGS: 85 17:47:03 -168.987515 0.000000 BFGS: 86 17:47:03 -168.987515 0.000000 BFGS: 87 17:47:03 -168.987515 0.000000 BFGS: 88 17:47:03 -168.987515 0.000000 BFGS: 89 17:47:03 -168.987515 0.000000 BFGS: 90 17:47:03 -168.987515 0.000000 BFGS: 91 17:47:03 -168.987515 0.000000 BFGS: 92 17:47:03 -168.987515 0.000000 BFGS: 93 17:47:03 -168.987515 0.000000 BFGS: 94 17:47:03 -168.987515 0.000000 BFGS: 95 17:47:03 -168.987515 0.000000 BFGS: 96 17:47:03 -168.987515 0.000000 BFGS: 97 17:47:03 -168.987515 0.000000 BFGS: 98 17:47:03 -168.987515 0.000000 BFGS: 99 17:47:03 -168.987515 0.000000 BFGS: 100 17:47:03 -168.987515 0.000000 BFGS: 101 17:47:03 -168.987515 0.000000 BFGS: 102 17:47:03 -168.987515 0.000000 BFGS: 103 17:47:04 -168.987515 0.000000 BFGS: 104 17:47:04 -168.987515 0.000000 BFGS: 105 17:47:04 -168.987515 0.000000 BFGS: 106 17:47:04 -168.987515 0.000000 BFGS: 107 17:47:04 -168.987515 0.000000 BFGS: 108 17:47:04 -168.987515 0.000000 Minimization converged after 108 steps. Maximum force component: 9.100641268305273e-09 eV/Angstrom Maximum stress component: 6.360617489221044e-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 = [[0. 0.5 0.75 ] [0.5 0. 0.25 ] [0.74101524 0.87062517 0.25 ] [0.25898476 0.12937483 0.25 ] [0.87062517 0.25898476 0.75 ] [0.12937483 0.74101524 0.75 ] [0.29993512 0.79251436 0.25 ] [0.70006488 0.20748564 0.25 ] [0.79251436 0.70006488 0.75 ] [0.20748564 0.29993512 0.75 ] [0.98550383 0.15620936 0.25 ] [0.01449617 0.84379064 0.25 ] [0.15620936 0.01449617 0.75 ] [0.84379064 0.98550383 0.75 ] [0.44790753 0.36008398 0.25 ] [0.55209247 0.63991602 0.25 ] [0.36008398 0.55209247 0.75 ] [0.63991602 0.44790753 0.75 ] [0.1756111 0.5093086 0.25 ] [0.8243889 0.4906914 0.25 ] [0.5093086 0.8243889 0.75 ] [0.4906914 0.1756111 0.75 ]] cellpar = Cell([[9.532731859688928, -2.7156859484509774e-18, 5.8834998110188535e-36], [2.715685948450979e-18, 9.532731859688928, 9.363485808226063e-19], [1.6806465353613893e-35, 4.914345490658956e-19, 4.700753791143064]]) forces = [[-4.69999968e-31 -9.49535398e-28 -9.10064127e-09] [ 3.25372523e-44 9.51415398e-28 9.10064127e-09] [ 9.26358676e-10 4.78118030e-10 -5.84982794e-10] [-9.26358676e-10 -4.78118030e-10 -5.84982794e-10] [ 4.78118030e-10 -9.26358676e-10 5.84982794e-10] [-4.78118030e-10 9.26358676e-10 5.84982794e-10] [-2.32706409e-09 3.19207142e-09 -1.40674534e-09] [ 2.32706409e-09 -3.19207142e-09 -1.40674534e-09] [ 3.19207142e-09 2.32706409e-09 1.40674534e-09] [-3.19207142e-09 -2.32706409e-09 1.40674534e-09] [ 1.75813340e-09 -1.81870821e-09 8.34522638e-10] [-1.75813340e-09 1.81870821e-09 8.34522638e-10] [-1.81870821e-09 -1.75813340e-09 -8.34522638e-10] [ 1.81870821e-09 1.75813340e-09 -8.34522638e-10] [-6.85661073e-09 -1.56712400e-09 -4.94715550e-09] [ 6.85661073e-09 1.56712400e-09 -4.94715550e-09] [-1.56712400e-09 6.85661073e-09 4.94715550e-09] [ 1.56712400e-09 -6.85661073e-09 4.94715550e-09] [ 2.34427637e-09 -1.79560187e-09 5.99016410e-09] [-2.34427637e-09 1.79560187e-09 5.99016410e-09] [-1.79560187e-09 -2.34427637e-09 -5.99016410e-09] [ 1.79560187e-09 2.34427637e-09 -5.99016410e-09]] stress = [-4.31350598e-11 -4.31350598e-11 -6.36061749e-11 2.25066840e-29 9.89217828e-47 -2.93879551e-45] energy per atom = -7.681250665338497 =============================================== 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.