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 17:42:29 -237.029572 0.9900 BFGS: 1 17:42:29 -237.074303 0.9538 BFGS: 2 17:42:29 -237.218015 0.8247 BFGS: 3 17:42:29 -237.338813 0.6913 BFGS: 4 17:42:29 -237.435939 0.5571 BFGS: 5 17:42:29 -237.509801 0.4287 BFGS: 6 17:42:29 -237.562004 0.2990 BFGS: 7 17:42:29 -237.595014 0.1919 BFGS: 8 17:42:29 -237.612317 0.1863 BFGS: 9 17:42:29 -237.618602 0.1417 BFGS: 10 17:42:29 -237.626287 0.0665 BFGS: 11 17:42:29 -237.628211 0.0575 BFGS: 12 17:42:29 -237.629178 0.0472 BFGS: 13 17:42:29 -237.630116 0.0384 BFGS: 14 17:42:29 -237.631398 0.0382 BFGS: 15 17:42:29 -237.632389 0.0464 BFGS: 16 17:42:29 -237.633118 0.0448 BFGS: 17 17:42:29 -237.633803 0.0335 BFGS: 18 17:42:29 -237.634575 0.0306 BFGS: 19 17:42:29 -237.635234 0.0262 BFGS: 20 17:42:29 -237.635655 0.0301 BFGS: 21 17:42:29 -237.635927 0.0290 BFGS: 22 17:42:29 -237.636175 0.0239 BFGS: 23 17:42:29 -237.636372 0.0164 BFGS: 24 17:42:29 -237.636472 0.0108 BFGS: 25 17:42:29 -237.636517 0.0080 BFGS: 26 17:42:29 -237.636553 0.0075 BFGS: 27 17:42:29 -237.636592 0.0072 BFGS: 28 17:42:29 -237.636620 0.0063 BFGS: 29 17:42:29 -237.636637 0.0050 BFGS: 30 17:42:29 -237.636650 0.0045 BFGS: 31 17:42:29 -237.636663 0.0032 BFGS: 32 17:42:29 -237.636672 0.0024 BFGS: 33 17:42:29 -237.636676 0.0021 BFGS: 34 17:42:29 -237.636678 0.0018 BFGS: 35 17:42:29 -237.636679 0.0015 BFGS: 36 17:42:29 -237.636682 0.0021 BFGS: 37 17:42:29 -237.636684 0.0022 BFGS: 38 17:42:29 -237.636685 0.0015 BFGS: 39 17:42:29 -237.636686 0.0011 BFGS: 40 17:42:29 -237.636686 0.0010 BFGS: 41 17:42:29 -237.636687 0.0012 BFGS: 42 17:42:29 -237.636687 0.0013 BFGS: 43 17:42:29 -237.636687 0.0009 BFGS: 44 17:42:29 -237.636688 0.0008 BFGS: 45 17:42:29 -237.636688 0.0006 BFGS: 46 17:42:29 -237.636688 0.0005 BFGS: 47 17:42:29 -237.636688 0.0005 BFGS: 48 17:42:29 -237.636688 0.0004 BFGS: 49 17:42:29 -237.636688 0.0004 BFGS: 50 17:42:29 -237.636688 0.0004 BFGS: 51 17:42:29 -237.636688 0.0003 BFGS: 52 17:42:29 -237.636688 0.0003 BFGS: 53 17:42:29 -237.636688 0.0003 BFGS: 54 17:42:29 -237.636688 0.0002 BFGS: 55 17:42:29 -237.636688 0.0001 BFGS: 56 17:42:29 -237.636688 0.0001 BFGS: 57 17:42:29 -237.636688 0.0001 BFGS: 58 17:42:29 -237.636688 0.0000 BFGS: 59 17:42:29 -237.636688 0.0001 BFGS: 60 17:42:29 -237.636688 0.0001 BFGS: 61 17:42:29 -237.636688 0.0000 BFGS: 62 17:42:29 -237.636688 0.0000 BFGS: 63 17:42:29 -237.636688 0.0000 BFGS: 64 17:42:29 -237.636688 0.0000 BFGS: 65 17:42:29 -237.636688 0.0000 BFGS: 66 17:42:29 -237.636688 0.0000 BFGS: 67 17:42:29 -237.636688 0.0000 BFGS: 68 17:42:29 -237.636688 0.0000 BFGS: 69 17:42:29 -237.636688 0.0000 BFGS: 70 17:42:29 -237.636688 0.0000 BFGS: 71 17:42:29 -237.636688 0.0000 BFGS: 72 17:42:29 -237.636688 0.0000 BFGS: 73 17:42:29 -237.636688 0.0000 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.