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 17:56:43 2.453922 0.350408 BFGS: 1 17:56:43 2.424552 0.321177 BFGS: 2 17:56:43 2.283421 0.185412 BFGS: 3 17:56:44 2.274459 0.183491 BFGS: 4 17:56:44 2.253911 0.100706 BFGS: 5 17:56:44 2.249471 0.085538 BFGS: 6 17:56:44 2.247379 0.077071 BFGS: 7 17:56:44 2.245653 0.066895 BFGS: 8 17:56:44 2.242687 0.067147 BFGS: 9 17:56:44 2.240383 0.053596 BFGS: 10 17:56:44 2.238754 0.052004 BFGS: 11 17:56:44 2.237758 0.044177 BFGS: 12 17:56:44 2.237141 0.024305 BFGS: 13 17:56:44 2.236814 0.021496 BFGS: 14 17:56:45 2.236614 0.021335 BFGS: 15 17:56:45 2.236455 0.020299 BFGS: 16 17:56:45 2.236301 0.017745 BFGS: 17 17:56:45 2.236153 0.018278 BFGS: 18 17:56:45 2.236022 0.020810 BFGS: 19 17:56:45 2.235919 0.014236 BFGS: 20 17:56:45 2.235848 0.010680 BFGS: 21 17:56:45 2.235794 0.011419 BFGS: 22 17:56:45 2.235743 0.014700 BFGS: 23 17:56:45 2.235691 0.012387 BFGS: 24 17:56:45 2.235653 0.008059 BFGS: 25 17:56:45 2.235631 0.007562 BFGS: 26 17:56:45 2.235616 0.006996 BFGS: 27 17:56:45 2.235598 0.006534 BFGS: 28 17:56:45 2.235580 0.005424 BFGS: 29 17:56:45 2.235570 0.004888 BFGS: 30 17:56:45 2.235566 0.004656 BFGS: 31 17:56:45 2.235563 0.004414 BFGS: 32 17:56:45 2.235559 0.003885 BFGS: 33 17:56:45 2.235556 0.003112 BFGS: 34 17:56:45 2.235554 0.002485 BFGS: 35 17:56:45 2.235553 0.002301 BFGS: 36 17:56:45 2.235552 0.001986 BFGS: 37 17:56:45 2.235550 0.001286 BFGS: 38 17:56:45 2.235549 0.001230 BFGS: 39 17:56:45 2.235548 0.001214 BFGS: 40 17:56:45 2.235547 0.001125 BFGS: 41 17:56:46 2.235547 0.001007 BFGS: 42 17:56:46 2.235547 0.000791 BFGS: 43 17:56:46 2.235546 0.000799 BFGS: 44 17:56:46 2.235545 0.000791 BFGS: 45 17:56:46 2.235545 0.000706 BFGS: 46 17:56:46 2.235545 0.000560 BFGS: 47 17:56:46 2.235545 0.000307 BFGS: 48 17:56:46 2.235545 0.000217 BFGS: 49 17:56:46 2.235545 0.000157 BFGS: 50 17:56:46 2.235545 0.000157 BFGS: 51 17:56:46 2.235545 0.000134 BFGS: 52 17:56:46 2.235545 0.000078 BFGS: 53 17:56:46 2.235545 0.000047 BFGS: 54 17:56:47 2.235545 0.000021 BFGS: 55 17:56:47 2.235545 0.000012 BFGS: 56 17:56:47 2.235545 0.000013 BFGS: 57 17:56:47 2.235545 0.000012 BFGS: 58 17:56:47 2.235545 0.000009 BFGS: 59 17:56:47 2.235545 0.000005 BFGS: 60 17:56:47 2.235545 0.000003 BFGS: 61 17:56:47 2.235545 0.000001 BFGS: 62 17:56:47 2.235545 0.000000 BFGS: 63 17:56:47 2.235545 0.000000 BFGS: 64 17:56:47 2.235545 0.000000 BFGS: 65 17:56:47 2.235545 0.000000 BFGS: 66 17:56:47 2.235545 0.000000 BFGS: 67 17:56:48 2.235545 0.000000 BFGS: 68 17:56:48 2.235545 0.000000 BFGS: 69 17:56:48 2.235545 0.000000 BFGS: 70 17:56:48 2.235545 0.000000 BFGS: 71 17:56:48 2.235545 0.000000 BFGS: 72 17:56:48 2.235545 0.000000 BFGS: 73 17:56:48 2.235545 0.000000 BFGS: 74 17:56:48 2.235545 0.000000 BFGS: 75 17:56:48 2.235545 0.000000 BFGS: 76 17:56:48 2.235545 0.000000 BFGS: 77 17:56:48 2.235545 0.000000 Minimization converged after 77 steps. Maximum force component: 8.826983087170675e-09 eV/Angstrom Maximum stress component: 1.3005402080618959e-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 = [[0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.53790950e-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([[10.344225213359183, 2.6664639212166732e-37, 6.738309572383058e-41], [4.8786707976909615e-37, 10.34422521335917, -8.080713050197388e-20], [-5.901016943997262e-38, -4.2135134816598274e-20, 5.364157118137215]]) forces = [[ 1.14813934e-47 7.68806982e-30 -1.04368449e-09] [-1.14813934e-47 -8.19807950e-30 1.04368449e-09] [-2.58335506e-09 -2.58335506e-09 -8.82698309e-09] [ 2.58335506e-09 2.58335506e-09 -8.82698309e-09] [-2.58335506e-09 2.58335506e-09 8.82698309e-09] [ 2.58335506e-09 -2.58335506e-09 8.82698309e-09] [-3.81849500e-12 -3.81849500e-12 -2.57418191e-09] [ 3.81849500e-12 3.81849500e-12 -2.57418191e-09] [-3.81849500e-12 3.81849500e-12 2.57418191e-09] [ 3.81849500e-12 -3.81849500e-12 2.57418191e-09] [-2.81552437e-09 -2.81552437e-09 -8.82360164e-09] [ 2.81552437e-09 2.81552437e-09 -8.82360164e-09] [-2.81552437e-09 2.81552437e-09 8.82360164e-09] [ 2.81552437e-09 -2.81552437e-09 8.82360164e-09] [-1.45383166e-10 1.36884427e-12 1.72763667e-09] [ 1.45383166e-10 -1.36884427e-12 1.72763667e-09] [ 1.36884427e-12 1.45383166e-10 -1.72763667e-09] [-1.36884427e-12 -1.45383166e-10 -1.72763667e-09] [ 1.45383166e-10 1.36884427e-12 -1.72763667e-09] [-1.45383166e-10 -1.36884427e-12 -1.72763667e-09] [-1.36884427e-12 1.45383166e-10 1.72763667e-09] [ 1.36884427e-12 -1.45383166e-10 1.72763667e-09] [ 6.26367669e-11 6.68876261e-11 1.74751111e-10] [-6.26367669e-11 -6.68876261e-11 1.74751111e-10] [ 6.68876261e-11 -6.26367669e-11 -1.74751111e-10] [-6.68876261e-11 6.26367669e-11 -1.74751111e-10] [-6.26367669e-11 6.68876261e-11 -1.74751111e-10] [ 6.26367669e-11 -6.68876261e-11 -1.74751111e-10] [-6.68876261e-11 -6.26367669e-11 1.74751111e-10] [ 6.68876261e-11 6.26367669e-11 1.74751111e-10]] stress = [ 1.17375914e-10 1.17375914e-10 1.30054021e-10 -3.51115590e-28 -5.55342628e-35 4.85259998e-52] 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.