element(s): ['Ta'] AFLOW prototype label: A_tP30_113_c3e2f Parameter names: ['a', 'c/a', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', '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: ['10.3528', '0.51983038', '0.75590665', '0.81918076', '0.0019325101', '0.60433572', '0.7425695', '0.18110722', '0.50064399', '0.034732876', '0.12881391', '0.25592648', '0.7613723', '0.067468763', '0.24430815'] model name: MEAM_LAMMPS_LeeBaskesKim_2001_Ta__MO_644143102837_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0.5 0.75590665] [0.81918076 0.31918076 0.00193251] [0.60433572 0.10433572 0.7425695 ] [0.18110722 0.68110722 0.50064399] [0.03473288 0.12881391 0.25592648] [0.7613723 0.06746876 0.24430815]] spacegroup = 113 cell = [[10.3528, 0, 0], [0, 10.3528, 0], [0, 0, 5.3817]] ========================================= Step Time Energy fmax BFGS: 0 09:54:07 -240.991442 1.062065 BFGS: 1 09:54:08 -241.041716 1.034308 BFGS: 2 09:54:08 -241.194879 0.941647 BFGS: 3 09:54:08 -241.330340 0.847222 BFGS: 4 09:54:08 -241.448926 0.751119 BFGS: 5 09:54:09 -241.551229 0.653406 BFGS: 6 09:54:09 -241.637671 0.554142 BFGS: 7 09:54:09 -241.708559 0.453381 BFGS: 8 09:54:09 -241.764131 0.351189 BFGS: 9 09:54:09 -241.804609 0.247658 BFGS: 10 09:54:09 -241.830283 0.142959 BFGS: 11 09:54:09 -241.841792 0.090144 BFGS: 12 09:54:09 -241.844005 0.081463 BFGS: 13 09:54:09 -241.848161 0.067662 BFGS: 14 09:54:09 -241.849637 0.055816 BFGS: 15 09:54:09 -241.850302 0.041136 BFGS: 16 09:54:09 -241.850741 0.033686 BFGS: 17 09:54:10 -241.851256 0.033762 BFGS: 18 09:54:10 -241.851588 0.035248 BFGS: 19 09:54:10 -241.851786 0.041862 BFGS: 20 09:54:10 -241.851957 0.046247 BFGS: 21 09:54:10 -241.852177 0.047120 BFGS: 22 09:54:10 -241.852406 0.041996 BFGS: 23 09:54:10 -241.852607 0.032629 BFGS: 24 09:54:10 -241.852794 0.022600 BFGS: 25 09:54:10 -241.853012 0.019116 BFGS: 26 09:54:10 -241.853244 0.017455 BFGS: 27 09:54:10 -241.853427 0.019744 BFGS: 28 09:54:10 -241.853552 0.023000 BFGS: 29 09:54:11 -241.853659 0.019860 BFGS: 30 09:54:11 -241.853758 0.012479 BFGS: 31 09:54:11 -241.853822 0.008231 BFGS: 32 09:54:11 -241.853851 0.008927 BFGS: 33 09:54:12 -241.853867 0.007260 BFGS: 34 09:54:12 -241.853881 0.004035 BFGS: 35 09:54:12 -241.853890 0.001858 BFGS: 36 09:54:12 -241.853893 0.001579 BFGS: 37 09:54:12 -241.853893 0.001385 BFGS: 38 09:54:12 -241.853894 0.001013 BFGS: 39 09:54:12 -241.853895 0.000755 BFGS: 40 09:54:12 -241.853895 0.000695 BFGS: 41 09:54:12 -241.853895 0.000669 BFGS: 42 09:54:12 -241.853896 0.000516 BFGS: 43 09:54:12 -241.853896 0.000424 BFGS: 44 09:54:12 -241.853896 0.000300 BFGS: 45 09:54:12 -241.853896 0.000263 BFGS: 46 09:54:13 -241.853896 0.000246 BFGS: 47 09:54:13 -241.853896 0.000208 BFGS: 48 09:54:13 -241.853896 0.000137 BFGS: 49 09:54:13 -241.853896 0.000085 BFGS: 50 09:54:13 -241.853896 0.000082 BFGS: 51 09:54:13 -241.853896 0.000073 BFGS: 52 09:54:13 -241.853896 0.000056 BFGS: 53 09:54:13 -241.853896 0.000029 BFGS: 54 09:54:14 -241.853896 0.000019 BFGS: 55 09:54:14 -241.853896 0.000016 BFGS: 56 09:54:14 -241.853896 0.000014 BFGS: 57 09:54:14 -241.853896 0.000009 BFGS: 58 09:54:14 -241.853896 0.000004 BFGS: 59 09:54:15 -241.853896 0.000003 BFGS: 60 09:54:15 -241.853896 0.000003 BFGS: 61 09:54:15 -241.853896 0.000002 BFGS: 62 09:54:15 -241.853896 0.000001 BFGS: 63 09:54:15 -241.853896 0.000001 BFGS: 64 09:54:16 -241.853896 0.000001 BFGS: 65 09:54:16 -241.853896 0.000001 BFGS: 66 09:54:16 -241.853896 0.000001 BFGS: 67 09:54:16 -241.853896 0.000001 BFGS: 68 09:54:16 -241.853896 0.000001 BFGS: 69 09:54:16 -241.853896 0.000001 BFGS: 70 09:54:16 -241.853896 0.000001 BFGS: 71 09:54:17 -241.853896 0.000001 BFGS: 72 09:54:17 -241.853896 0.000001 BFGS: 73 09:54:17 -241.853896 0.000000 BFGS: 74 09:54:17 -241.853896 0.000000 BFGS: 75 09:54:17 -241.853896 0.000000 BFGS: 76 09:54:17 -241.853896 0.000000 BFGS: 77 09:54:17 -241.853896 0.000000 BFGS: 78 09:54:17 -241.853896 0.000000 BFGS: 79 09:54:17 -241.853896 0.000000 BFGS: 80 09:54:17 -241.853896 0.000000 BFGS: 81 09:54:17 -241.853896 0.000000 BFGS: 82 09:54:17 -241.853896 0.000000 BFGS: 83 09:54:18 -241.853896 0.000000 BFGS: 84 09:54:18 -241.853896 0.000000 BFGS: 85 09:54:18 -241.853896 0.000000 BFGS: 86 09:54:18 -241.853896 0.000000 BFGS: 87 09:54:18 -241.853896 0.000000 BFGS: 88 09:54:18 -241.853896 0.000000 BFGS: 89 09:54:18 -241.853896 0.000000 BFGS: 90 09:54:18 -241.853896 0.000000 BFGS: 91 09:54:18 -241.853896 0.000000 BFGS: 92 09:54:18 -241.853896 0.000000 BFGS: 93 09:54:18 -241.853896 0.000000 BFGS: 94 09:54:18 -241.853896 0.000000 BFGS: 95 09:54:18 -241.853896 0.000000 BFGS: 96 09:54:18 -241.853896 0.000000 BFGS: 97 09:54:18 -241.853896 0.000000 BFGS: 98 09:54:18 -241.853896 0.000000 BFGS: 99 09:54:19 -241.853896 0.000000 BFGS: 100 09:54:19 -241.853896 0.000000 BFGS: 101 09:54:19 -241.853896 0.000000 BFGS: 102 09:54:19 -241.853896 0.000000 BFGS: 103 09:54:19 -241.853896 0.000000 BFGS: 104 09:54:19 -241.853896 0.000000 BFGS: 105 09:54:20 -241.853896 0.000000 BFGS: 106 09:54:20 -241.853896 0.000000 BFGS: 107 09:54:20 -241.853896 0.000000 BFGS: 108 09:54:20 -241.853896 0.000000 BFGS: 109 09:54:20 -241.853896 0.000000 BFGS: 110 09:54:20 -241.853896 0.000000 BFGS: 111 09:54:20 -241.853896 0.000000 BFGS: 112 09:54:20 -241.853896 0.000000 BFGS: 113 09:54:20 -241.853896 0.000000 BFGS: 114 09:54:20 -241.853896 0.000000 BFGS: 115 09:54:20 -241.853896 0.000000 BFGS: 116 09:54:20 -241.853896 0.000000 BFGS: 117 09:54:20 -241.853896 0.000000 Minimization converged after 117 steps. Maximum force component: 6.038546838775525e-09 eV/Angstrom Maximum stress component: 5.1124044331820597e-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', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0. 0.5 0.75 ] [0.5 0. 0.25 ] [0.81699194 0.31699194 0.00161536] [0.18300806 0.68300806 0.00161536] [0.31699194 0.18300806 0.99838464] [0.68300806 0.81699194 0.99838464] [0.60239636 0.10239636 0.75 ] [0.39760364 0.89760364 0.75 ] [0.10239636 0.39760364 0.25 ] [0.89760364 0.60239636 0.25 ] [0.18300806 0.68300806 0.49838464] [0.81699194 0.31699194 0.49838464] [0.68300806 0.81699194 0.50161536] [0.31699194 0.18300806 0.50161536] [0.03512338 0.129882 0.25 ] [0.96487662 0.870118 0.25 ] [0.129882 0.96487662 0.75 ] [0.870118 0.03512338 0.75 ] [0.46487662 0.629882 0.75 ] [0.53512338 0.370118 0.75 ] [0.370118 0.46487662 0.25 ] [0.629882 0.53512338 0.25 ] [0.76102646 0.06558288 0.25 ] [0.23897354 0.93441712 0.25 ] [0.06558288 0.23897354 0.75 ] [0.93441712 0.76102646 0.75 ] [0.73897354 0.56558288 0.75 ] [0.26102646 0.43441712 0.75 ] [0.43441712 0.73897354 0.25 ] [0.56558288 0.26102646 0.25 ]] cellpar = Cell([[10.157623338590634, -5.014190358571943e-37, 1.0690692829240549e-39], [-1.179756882598709e-36, 10.157623338590634, -5.336600013762594e-19], [7.327055814546281e-38, -2.7648857089153184e-19, 5.3132235410488216]]) forces = [[-9.39017806e-31 -6.16499323e-29 1.18471397e-09] [-1.00161899e-30 6.16499323e-29 -1.18471397e-09] [-5.09677974e-09 -5.09677974e-09 6.03854684e-09] [ 5.09677974e-09 5.09677974e-09 6.03854684e-09] [-5.09677974e-09 5.09677974e-09 -6.03854684e-09] [ 5.09677974e-09 -5.09677974e-09 -6.03854684e-09] [ 4.33500785e-09 4.33500785e-09 5.55336116e-10] [-4.33500785e-09 -4.33500785e-09 5.55336116e-10] [ 4.33500785e-09 -4.33500785e-09 -5.55336116e-10] [-4.33500785e-09 4.33500785e-09 -5.55336116e-10] [ 2.57343103e-10 2.57343103e-10 3.72088195e-09] [-2.57343103e-10 -2.57343103e-10 3.72088195e-09] [ 2.57343103e-10 -2.57343103e-10 -3.72088195e-09] [-2.57343103e-10 2.57343103e-10 -3.72088195e-09] [ 1.37917763e-09 -2.94744317e-09 3.89410143e-09] [-1.37917763e-09 2.94744317e-09 3.89410143e-09] [-2.94744317e-09 -1.37917763e-09 -3.89410143e-09] [ 2.94744317e-09 1.37917763e-09 -3.89410143e-09] [-1.37917763e-09 -2.94744317e-09 -3.89410143e-09] [ 1.37917763e-09 2.94744317e-09 -3.89410143e-09] [ 2.94744317e-09 -1.37917763e-09 3.89410143e-09] [-2.94744317e-09 1.37917763e-09 3.89410143e-09] [-1.35365110e-09 -2.04254066e-09 -1.92550167e-09] [ 1.35365110e-09 2.04254066e-09 -1.92550167e-09] [-2.04254066e-09 1.35365110e-09 1.92550167e-09] [ 2.04254066e-09 -1.35365110e-09 1.92550167e-09] [ 1.35365110e-09 -2.04254066e-09 1.92550167e-09] [-1.35365110e-09 2.04254066e-09 1.92550167e-09] [ 2.04254066e-09 1.35365110e-09 -1.92550167e-09] [-2.04254066e-09 -1.35365110e-09 -1.92550167e-09]] stress = [-1.21473509e-11 -1.21473509e-11 -5.11240443e-11 1.69408344e-28 -2.53836558e-50 -1.83230297e-64] energy per atom = -8.061796534222118 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP30_113_c3e2f, while relaxed is A_tP30_136_af2ij. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.