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: SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_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 17:43:35 2.453922 0.3504 BFGS: 1 17:43:35 2.424552 0.3212 BFGS: 2 17:43:35 2.283421 0.1854 BFGS: 3 17:43:35 2.274459 0.1835 BFGS: 4 17:43:35 2.253911 0.1007 BFGS: 5 17:43:35 2.249471 0.0855 BFGS: 6 17:43:35 2.247379 0.0771 BFGS: 7 17:43:36 2.245653 0.0669 BFGS: 8 17:43:36 2.242687 0.0671 BFGS: 9 17:43:36 2.240383 0.0536 BFGS: 10 17:43:36 2.238754 0.0520 BFGS: 11 17:43:36 2.237758 0.0442 BFGS: 12 17:43:36 2.237141 0.0243 BFGS: 13 17:43:36 2.236814 0.0215 BFGS: 14 17:43:36 2.236614 0.0213 BFGS: 15 17:43:36 2.236455 0.0203 BFGS: 16 17:43:36 2.236301 0.0177 BFGS: 17 17:43:36 2.236153 0.0183 BFGS: 18 17:43:36 2.236022 0.0208 BFGS: 19 17:43:36 2.235919 0.0142 BFGS: 20 17:43:36 2.235848 0.0107 BFGS: 21 17:43:36 2.235794 0.0114 BFGS: 22 17:43:36 2.235743 0.0147 BFGS: 23 17:43:36 2.235691 0.0124 BFGS: 24 17:43:36 2.235653 0.0081 BFGS: 25 17:43:36 2.235631 0.0076 BFGS: 26 17:43:36 2.235616 0.0070 BFGS: 27 17:43:36 2.235598 0.0065 BFGS: 28 17:43:36 2.235580 0.0054 BFGS: 29 17:43:36 2.235570 0.0049 BFGS: 30 17:43:36 2.235566 0.0047 BFGS: 31 17:43:36 2.235563 0.0044 BFGS: 32 17:43:36 2.235559 0.0039 BFGS: 33 17:43:36 2.235556 0.0031 BFGS: 34 17:43:36 2.235554 0.0025 BFGS: 35 17:43:36 2.235553 0.0023 BFGS: 36 17:43:36 2.235552 0.0020 BFGS: 37 17:43:36 2.235550 0.0013 BFGS: 38 17:43:36 2.235549 0.0012 BFGS: 39 17:43:36 2.235548 0.0012 BFGS: 40 17:43:36 2.235547 0.0011 BFGS: 41 17:43:36 2.235547 0.0010 BFGS: 42 17:43:36 2.235547 0.0008 BFGS: 43 17:43:36 2.235546 0.0008 BFGS: 44 17:43:36 2.235545 0.0008 BFGS: 45 17:43:36 2.235545 0.0007 BFGS: 46 17:43:36 2.235545 0.0006 BFGS: 47 17:43:36 2.235545 0.0003 BFGS: 48 17:43:36 2.235545 0.0002 BFGS: 49 17:43:36 2.235545 0.0002 BFGS: 50 17:43:36 2.235545 0.0002 BFGS: 51 17:43:36 2.235545 0.0001 BFGS: 52 17:43:36 2.235545 0.0001 BFGS: 53 17:43:36 2.235545 0.0000 BFGS: 54 17:43:36 2.235545 0.0000 BFGS: 55 17:43:36 2.235545 0.0000 BFGS: 56 17:43:36 2.235545 0.0000 BFGS: 57 17:43:36 2.235545 0.0000 BFGS: 58 17:43:36 2.235545 0.0000 BFGS: 59 17:43:36 2.235545 0.0000 BFGS: 60 17:43:36 2.235545 0.0000 BFGS: 61 17:43:36 2.235545 0.0000 BFGS: 62 17:43:36 2.235545 0.0000 BFGS: 63 17:43:36 2.235545 0.0000 BFGS: 64 17:43:36 2.235545 0.0000 BFGS: 65 17:43:36 2.235545 0.0000 BFGS: 66 17:43:36 2.235545 0.0000 BFGS: 67 17:43:36 2.235545 0.0000 BFGS: 68 17:43:36 2.235545 0.0000 BFGS: 69 17:43:36 2.235545 0.0000 BFGS: 70 17:43:36 2.235545 0.0000 BFGS: 71 17:43:36 2.235545 0.0000 BFGS: 72 17:43:36 2.235545 0.0000 BFGS: 73 17:43:36 2.235545 0.0000 BFGS: 74 17:43:36 2.235545 0.0000 BFGS: 75 17:43:36 2.235545 0.0000 BFGS: 76 17:43:36 2.235545 0.0000 BFGS: 77 17:43:36 2.235545 0.0000 Minimization converged after 77 steps. Maximum force component: 8.826992664578983e-09 eV/Angstrom Maximum stress component: 1.3005469818085073e-10 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 = [[3.20600914e-32 5.00000000e-01 7.50000000e-01] [5.00000000e-01 4.62351045e-33 2.50000000e-01] [8.14094127e-01 3.14094127e-01 4.54036468e-04] [1.85905873e-01 6.85905873e-01 4.54036468e-04] [3.14094127e-01 1.85905873e-01 9.99545964e-01] [6.85905873e-01 8.14094127e-01 9.99545964e-01] [6.00194947e-01 1.00194947e-01 7.50000000e-01] [3.99805053e-01 8.99805053e-01 7.50000000e-01] [1.00194947e-01 3.99805053e-01 2.50000000e-01] [8.99805053e-01 6.00194947e-01 2.50000000e-01] [1.85905873e-01 6.85905873e-01 4.99545965e-01] [8.14094127e-01 3.14094127e-01 4.99545965e-01] [6.85905873e-01 8.14094127e-01 5.00454035e-01] [3.14094127e-01 1.85905873e-01 5.00454035e-01] [3.80880832e-02 1.30921184e-01 2.50000000e-01] [9.61911917e-01 8.69078816e-01 2.50000000e-01] [1.30921184e-01 9.61911917e-01 7.50000000e-01] [8.69078816e-01 3.80880832e-02 7.50000000e-01] [4.61911917e-01 6.30921184e-01 7.50000000e-01] [5.38088083e-01 3.69078816e-01 7.50000000e-01] [3.69078816e-01 4.61911917e-01 2.50000000e-01] [6.30921184e-01 5.38088083e-01 2.50000000e-01] [7.59380782e-01 6.36343568e-02 2.50000000e-01] [2.40619218e-01 9.36365643e-01 2.50000000e-01] [6.36343568e-02 2.40619218e-01 7.50000000e-01] [9.36365643e-01 7.59380782e-01 7.50000000e-01] [7.40619218e-01 5.63634357e-01 7.50000000e-01] [2.59380782e-01 4.36365643e-01 7.50000000e-01] [4.36365643e-01 7.40619218e-01 2.50000000e-01] [5.63634357e-01 2.59380782e-01 2.50000000e-01]] cellpar = Cell([[10.344225213359179, -2.486297251792461e-36, 1.887904860532556e-42], [1.5917765522111657e-36, 10.344225213359175, -3.032260376390511e-21], [-1.653316522135347e-39, -1.5762772157531765e-21, 5.364157118137216]]) forces = [[-2.55004840e-31 3.06689446e-31 -1.04368087e-09] [-3.21678651e-49 -3.06689446e-31 1.04368087e-09] [-2.58335648e-09 -2.58335648e-09 -8.82699266e-09] [ 2.58335648e-09 2.58335648e-09 -8.82699266e-09] [-2.58335648e-09 2.58335648e-09 8.82699266e-09] [ 2.58335648e-09 -2.58335648e-09 8.82699266e-09] [-3.81649139e-12 -3.81649139e-12 -2.57418246e-09] [ 3.81649139e-12 3.81649139e-12 -2.57418246e-09] [-3.81649139e-12 3.81649139e-12 2.57418246e-09] [ 3.81649139e-12 -3.81649139e-12 2.57418246e-09] [-2.81552669e-09 -2.81552669e-09 -8.82361123e-09] [ 2.81552669e-09 2.81552669e-09 -8.82361123e-09] [-2.81552669e-09 2.81552669e-09 8.82361123e-09] [ 2.81552669e-09 -2.81552669e-09 8.82361123e-09] [-1.45385308e-10 1.36751287e-12 1.72763713e-09] [ 1.45385308e-10 -1.36751287e-12 1.72763713e-09] [ 1.36751287e-12 1.45385308e-10 -1.72763713e-09] [-1.36751287e-12 -1.45385308e-10 -1.72763713e-09] [ 1.45385308e-10 1.36751287e-12 -1.72763713e-09] [-1.45385308e-10 -1.36751287e-12 -1.72763713e-09] [-1.36751287e-12 1.45385308e-10 1.72763713e-09] [ 1.36751287e-12 -1.45385308e-10 1.72763713e-09] [ 6.26325406e-11 6.68901583e-11 1.74747851e-10] [-6.26325406e-11 -6.68901583e-11 1.74747851e-10] [ 6.68901583e-11 -6.26325406e-11 -1.74747851e-10] [-6.68901583e-11 6.26325406e-11 -1.74747851e-10] [-6.26325406e-11 6.68901583e-11 -1.74747851e-10] [ 6.26325406e-11 -6.68901583e-11 -1.74747851e-10] [-6.68901583e-11 -6.26325406e-11 1.74747851e-10] [ 6.68901583e-11 6.26325406e-11 1.74747851e-10]] stress = [1.17376379e-10 1.17376379e-10 1.30054698e-10 2.63786851e-29 5.55342628e-35 1.20420737e-53] energy per atom = -7.968806288935473 =============================================== 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.