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_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 0.75590665] [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 22:29:24 -237.029572 0.989959 BFGS: 1 22:29:24 -237.074303 0.953782 BFGS: 2 22:29:24 -237.218015 0.824726 BFGS: 3 22:29:24 -237.338813 0.691317 BFGS: 4 22:29:24 -237.435939 0.557077 BFGS: 5 22:29:24 -237.509801 0.428683 BFGS: 6 22:29:24 -237.562004 0.299046 BFGS: 7 22:29:24 -237.595014 0.191908 BFGS: 8 22:29:24 -237.612317 0.186270 BFGS: 9 22:29:24 -237.618602 0.141702 BFGS: 10 22:29:24 -237.626287 0.066482 BFGS: 11 22:29:25 -237.628211 0.057457 BFGS: 12 22:29:25 -237.629178 0.047192 BFGS: 13 22:29:25 -237.630116 0.038372 BFGS: 14 22:29:25 -237.631398 0.038189 BFGS: 15 22:29:25 -237.632389 0.046386 BFGS: 16 22:29:25 -237.633118 0.044763 BFGS: 17 22:29:25 -237.633803 0.033514 BFGS: 18 22:29:25 -237.634575 0.030637 BFGS: 19 22:29:25 -237.635234 0.026160 BFGS: 20 22:29:25 -237.635655 0.030119 BFGS: 21 22:29:25 -237.635927 0.029033 BFGS: 22 22:29:25 -237.636175 0.023907 BFGS: 23 22:29:25 -237.636372 0.016376 BFGS: 24 22:29:25 -237.636472 0.010794 BFGS: 25 22:29:26 -237.636517 0.008010 BFGS: 26 22:29:26 -237.636553 0.007518 BFGS: 27 22:29:26 -237.636592 0.007221 BFGS: 28 22:29:26 -237.636620 0.006267 BFGS: 29 22:29:26 -237.636637 0.005011 BFGS: 30 22:29:26 -237.636650 0.004538 BFGS: 31 22:29:26 -237.636663 0.003210 BFGS: 32 22:29:26 -237.636672 0.002408 BFGS: 33 22:29:26 -237.636676 0.002127 BFGS: 34 22:29:26 -237.636678 0.001818 BFGS: 35 22:29:26 -237.636679 0.001470 BFGS: 36 22:29:26 -237.636682 0.002114 BFGS: 37 22:29:26 -237.636684 0.002210 BFGS: 38 22:29:26 -237.636685 0.001535 BFGS: 39 22:29:26 -237.636686 0.001115 BFGS: 40 22:29:27 -237.636686 0.000985 BFGS: 41 22:29:27 -237.636687 0.001213 BFGS: 42 22:29:27 -237.636687 0.001308 BFGS: 43 22:29:27 -237.636687 0.000875 BFGS: 44 22:29:27 -237.636688 0.000764 BFGS: 45 22:29:27 -237.636688 0.000634 BFGS: 46 22:29:27 -237.636688 0.000547 BFGS: 47 22:29:27 -237.636688 0.000455 BFGS: 48 22:29:27 -237.636688 0.000405 BFGS: 49 22:29:27 -237.636688 0.000430 BFGS: 50 22:29:27 -237.636688 0.000355 BFGS: 51 22:29:27 -237.636688 0.000315 BFGS: 52 22:29:27 -237.636688 0.000315 BFGS: 53 22:29:27 -237.636688 0.000256 BFGS: 54 22:29:28 -237.636688 0.000156 BFGS: 55 22:29:28 -237.636688 0.000121 BFGS: 56 22:29:28 -237.636688 0.000061 BFGS: 57 22:29:28 -237.636688 0.000056 BFGS: 58 22:29:28 -237.636688 0.000050 BFGS: 59 22:29:28 -237.636688 0.000056 BFGS: 60 22:29:28 -237.636688 0.000052 BFGS: 61 22:29:28 -237.636688 0.000040 BFGS: 62 22:29:28 -237.636688 0.000037 BFGS: 63 22:29:28 -237.636688 0.000037 BFGS: 64 22:29:28 -237.636688 0.000030 BFGS: 65 22:29:28 -237.636688 0.000017 BFGS: 66 22:29:28 -237.636688 0.000014 BFGS: 67 22:29:28 -237.636688 0.000010 BFGS: 68 22:29:29 -237.636688 0.000007 BFGS: 69 22:29:29 -237.636688 0.000003 BFGS: 70 22:29:29 -237.636688 0.000001 BFGS: 71 22:29:29 -237.636688 0.000000 BFGS: 72 22:29:29 -237.636688 0.000000 BFGS: 73 22:29:29 -237.636688 0.000000 Minimization converged after 73 steps. Maximum force component: 3.274783553271907e-09 eV/Angstrom Maximum stress component: 1.3147271792444787e-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 = [[1.89605773e-32 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [8.16761025e-01 3.16761025e-01 7.04195271e-04] [1.83238975e-01 6.83238975e-01 7.04195271e-04] [3.16761025e-01 1.83238975e-01 9.99295805e-01] [6.83238975e-01 8.16761025e-01 9.99295805e-01] [6.01204077e-01 1.01204077e-01 7.50000000e-01] [3.98795923e-01 8.98795923e-01 7.50000000e-01] [1.01204077e-01 3.98795923e-01 2.50000000e-01] [8.98795923e-01 6.01204077e-01 2.50000000e-01] [1.83238975e-01 6.83238975e-01 4.99295805e-01] [8.16761025e-01 3.16761025e-01 4.99295805e-01] [6.83238975e-01 8.16761025e-01 5.00704195e-01] [3.16761025e-01 1.83238975e-01 5.00704195e-01] [3.45782292e-02 1.30709947e-01 2.50000000e-01] [9.65421771e-01 8.69290053e-01 2.50000000e-01] [1.30709947e-01 9.65421771e-01 7.50000000e-01] [8.69290053e-01 3.45782292e-02 7.50000000e-01] [4.65421771e-01 6.30709947e-01 7.50000000e-01] [5.34578229e-01 3.69290053e-01 7.50000000e-01] [3.69290053e-01 4.65421771e-01 2.50000000e-01] [6.30709947e-01 5.34578229e-01 2.50000000e-01] [7.62656094e-01 6.45973848e-02 2.50000000e-01] [2.37343906e-01 9.35402615e-01 2.50000000e-01] [6.45973848e-02 2.37343906e-01 7.50000000e-01] [9.35402615e-01 7.62656094e-01 7.50000000e-01] [7.37343906e-01 5.64597385e-01 7.50000000e-01] [2.62656094e-01 4.35402615e-01 7.50000000e-01] [4.35402615e-01 7.37343906e-01 2.50000000e-01] [5.64597385e-01 2.62656094e-01 2.50000000e-01]] cellpar = Cell([[10.22054014299505, -4.623162686121521e-36, -2.223315495083162e-39], [6.435135890195912e-36, 10.220540142995029, -6.220733119554163e-20], [-1.4468168114068677e-37, -3.2318966857506315e-20, 5.316263208492232]]) forces = [[-4.06941224e-48 -9.09024545e-31 1.49528720e-10] [ 1.25977884e-31 9.09024545e-31 -1.49528720e-10] [-1.36673660e-09 -1.36673660e-09 -1.31803820e-09] [ 1.36673660e-09 1.36673660e-09 -1.31803820e-09] [-1.36673660e-09 1.36673660e-09 1.31803820e-09] [ 1.36673660e-09 -1.36673660e-09 1.31803820e-09] [ 1.61394712e-10 1.61394712e-10 -2.71979949e-10] [-1.61394712e-10 -1.61394712e-10 -2.71979949e-10] [ 1.61394712e-10 -1.61394712e-10 2.71979949e-10] [-1.61394712e-10 1.61394712e-10 2.71979949e-10] [ 1.78632057e-09 1.78632057e-09 7.88138282e-10] [-1.78632057e-09 -1.78632057e-09 7.88138282e-10] [ 1.78632057e-09 -1.78632057e-09 -7.88138282e-10] [-1.78632057e-09 1.78632057e-09 -7.88138282e-10] [-5.58616886e-10 7.10722358e-11 4.94075806e-10] [ 5.58616886e-10 -7.10722358e-11 4.94075806e-10] [ 7.10722358e-11 5.58616886e-10 -4.94075806e-10] [-7.10722358e-11 -5.58616886e-10 -4.94075806e-10] [ 5.58616886e-10 7.10722358e-11 -4.94075806e-10] [-5.58616886e-10 -7.10722358e-11 -4.94075806e-10] [-7.10722358e-11 5.58616886e-10 4.94075806e-10] [ 7.10722358e-11 -5.58616886e-10 4.94075806e-10] [ 1.31800441e-09 3.27478355e-09 5.40155167e-10] [-1.31800441e-09 -3.27478355e-09 5.40155167e-10] [ 3.27478355e-09 -1.31800441e-09 -5.40155167e-10] [-3.27478355e-09 1.31800441e-09 -5.40155167e-10] [-1.31800441e-09 3.27478355e-09 -5.40155167e-10] [ 1.31800441e-09 -3.27478355e-09 -5.40155167e-10] [-3.27478355e-09 -1.31800441e-09 5.40155167e-10] [ 3.27478355e-09 1.31800441e-09 5.40155167e-10]] stress = [-4.14313752e-12 -4.14313752e-12 -1.31472718e-11 -2.31819481e-28 -1.59478903e-50 -3.78794397e-64] energy per atom = -7.921222938540333 =============================================== 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.