element(s): ['Ta'] AFLOW prototype label: A_tP30_136_af2ij Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3544', '0.51952793', '0.60437979', '0.067435618', '0.73877911', '0.87124792', '0.5347056', '0.81892311', '0.25057385'] model name: MEAM_LAMMPS_ParkFellingerLenosky_2012_Ta__MO_105449194206_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0. 0. ] [0.60437979 0.60437979 0. ] [0.06743562 0.73877911 0. ] [0.87124792 0.5347056 0. ] [0.81892311 0.81892311 0.25057385]] spacegroup = 136 cell = [[10.3544, 0, 0], [0, 10.3544, 0], [0, 0, 5.3794]] ========================================= Step Time Energy fmax BFGS: 0 17:44:12 -237.035203 0.9879 BFGS: 1 17:44:12 -237.079243 0.9518 BFGS: 2 17:44:12 -237.221491 0.8235 BFGS: 3 17:44:12 -237.342230 0.6938 BFGS: 4 17:44:12 -237.441197 0.5661 BFGS: 5 17:44:12 -237.518411 0.4424 BFGS: 6 17:44:12 -237.573952 0.3149 BFGS: 7 17:44:12 -237.608462 0.1842 BFGS: 8 17:44:12 -237.624049 0.1443 BFGS: 9 17:44:12 -237.627914 0.1169 BFGS: 10 17:44:12 -237.634110 0.0557 BFGS: 11 17:44:13 -237.635329 0.0394 BFGS: 12 17:44:13 -237.635744 0.0250 BFGS: 13 17:44:13 -237.635952 0.0164 BFGS: 14 17:44:13 -237.636152 0.0134 BFGS: 15 17:44:13 -237.636236 0.0118 BFGS: 16 17:44:13 -237.636293 0.0160 BFGS: 17 17:44:13 -237.636355 0.0190 BFGS: 18 17:44:13 -237.636417 0.0190 BFGS: 19 17:44:13 -237.636457 0.0158 BFGS: 20 17:44:13 -237.636484 0.0121 BFGS: 21 17:44:13 -237.636516 0.0098 BFGS: 22 17:44:13 -237.636561 0.0081 BFGS: 23 17:44:13 -237.636605 0.0067 BFGS: 24 17:44:13 -237.636627 0.0040 BFGS: 25 17:44:13 -237.636633 0.0049 BFGS: 26 17:44:13 -237.636637 0.0057 BFGS: 27 17:44:13 -237.636642 0.0060 BFGS: 28 17:44:14 -237.636648 0.0053 BFGS: 29 17:44:14 -237.636654 0.0039 BFGS: 30 17:44:14 -237.636658 0.0030 BFGS: 31 17:44:14 -237.636662 0.0034 BFGS: 32 17:44:14 -237.636666 0.0032 BFGS: 33 17:44:14 -237.636672 0.0043 BFGS: 34 17:44:14 -237.636678 0.0051 BFGS: 35 17:44:14 -237.636684 0.0038 BFGS: 36 17:44:14 -237.636687 0.0015 BFGS: 37 17:44:14 -237.636688 0.0010 BFGS: 38 17:44:14 -237.636688 0.0007 BFGS: 39 17:44:14 -237.636688 0.0004 BFGS: 40 17:44:14 -237.636688 0.0002 BFGS: 41 17:44:14 -237.636688 0.0001 BFGS: 42 17:44:14 -237.636688 0.0000 BFGS: 43 17:44:14 -237.636688 0.0000 BFGS: 44 17:44:14 -237.636688 0.0000 BFGS: 45 17:44:14 -237.636688 0.0000 BFGS: 46 17:44:14 -237.636688 0.0000 Minimization converged after 46 steps. Maximum force component: 2.9225076453551192e-09 eV/Angstrom Maximum stress component: 1.3472876009878754e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.01204077e-01 6.01204077e-01 0.00000000e+00] [3.98795923e-01 3.98795923e-01 4.69141421e-33] [8.98795923e-01 1.01204077e-01 5.00000000e-01] [1.01204077e-01 8.98795923e-01 5.00000000e-01] [6.45973848e-02 7.37343906e-01 0.00000000e+00] [9.35402615e-01 2.62656094e-01 2.88005737e-33] [7.62656094e-01 5.64597385e-01 5.00000000e-01] [2.37343906e-01 4.35402615e-01 5.00000000e-01] [4.35402615e-01 2.37343906e-01 5.00000000e-01] [5.64597385e-01 7.62656094e-01 5.00000000e-01] [7.37343906e-01 6.45973848e-02 0.00000000e+00] [2.62656094e-01 9.35402615e-01 6.88315599e-34] [8.69290053e-01 5.34578229e-01 1.61210759e-33] [1.30709947e-01 4.65421771e-01 0.00000000e+00] [9.65421771e-01 3.69290053e-01 5.00000000e-01] [3.45782292e-02 6.30709947e-01 5.00000000e-01] [6.30709947e-01 3.45782292e-02 5.00000000e-01] [3.69290053e-01 9.65421771e-01 5.00000000e-01] [5.34578229e-01 8.69290053e-01 0.00000000e+00] [4.65421771e-01 1.30709947e-01 8.00619723e-33] [8.16761025e-01 8.16761025e-01 2.50704195e-01] [1.83238975e-01 1.83238975e-01 2.50704195e-01] [6.83238975e-01 3.16761025e-01 7.50704195e-01] [3.16761025e-01 6.83238975e-01 7.50704195e-01] [6.83238975e-01 3.16761025e-01 2.49295805e-01] [3.16761025e-01 6.83238975e-01 2.49295805e-01] [8.16761025e-01 8.16761025e-01 7.49295805e-01] [1.83238975e-01 1.83238975e-01 7.49295805e-01]] cellpar = Cell([[10.220540143082113, -6.0065046798914974e-36, 1.7352874554991532e-32], [-4.114841578076641e-36, 10.220540143082115, -9.769434480441919e-19], [-4.7642499542352815e-32, -5.072784544053002e-19, 5.31626320848459]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.11799899e-10 -1.11799899e-10 1.06865368e-29] [ 1.11799899e-10 1.11799899e-10 -1.06865368e-29] [ 1.11799899e-10 -1.11799899e-10 1.06865368e-29] [-1.11799899e-10 1.11799899e-10 -1.06865368e-29] [ 2.85196637e-09 -8.67301132e-10 8.29020919e-29] [-2.85196637e-09 8.67301132e-10 -8.29020919e-29] [ 8.67301132e-10 2.85196637e-09 -2.72477810e-28] [-8.67301132e-10 -2.85196637e-09 2.72477810e-28] [-2.85196637e-09 -8.67301132e-10 8.29020919e-29] [ 2.85196637e-09 8.67301132e-10 -8.29020919e-29] [-8.67301132e-10 2.85196637e-09 -2.72346754e-28] [ 8.67301132e-10 -2.85196637e-09 2.72608866e-28] [-6.34014366e-10 -5.64442317e-10 5.39529434e-29] [ 6.34014366e-10 5.64442317e-10 -5.39529434e-29] [ 5.64442317e-10 -6.34014366e-10 6.06030769e-29] [-5.64442317e-10 6.34014366e-10 -6.06030769e-29] [ 6.34014366e-10 -5.64442317e-10 5.39529434e-29] [-6.34014366e-10 5.64442317e-10 -5.39529434e-29] [-5.64442317e-10 -6.34014366e-10 6.06030769e-29] [ 5.64442317e-10 6.34014366e-10 -6.06030769e-29] [-1.29273484e-09 -1.29273484e-09 2.92250765e-09] [ 1.29273484e-09 1.29273484e-09 2.92250765e-09] [ 1.29273484e-09 -1.29273484e-09 2.92250765e-09] [-1.29273484e-09 1.29273484e-09 2.92250765e-09] [ 1.29273484e-09 -1.29273484e-09 -2.92250765e-09] [-1.29273484e-09 1.29273484e-09 -2.92250765e-09] [-1.29273484e-09 -1.29273484e-09 -2.92250765e-09] [ 1.29273484e-09 1.29273484e-09 -2.92250765e-09]] stress = [ 1.34728760e-11 1.34728760e-11 1.10271559e-11 -7.09150230e-27 5.67126768e-35 -6.29637195e-51] energy per atom = -7.921222938540269 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0