element(s): ['Ta'] AFLOW prototype label: A_tP22_136_af2i Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.6664', '0.45007688', '0.60433614', '0.93152738', '0.2588458', '0.87856864', '0.53835909'] model name: Sim_LAMMPS_Hybrid_DuanXieGuo_2019_TaHe__SM_016305073020_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0. 0. ] [0.60433614 0.60433614 0. ] [0.93152738 0.2588458 0. ] [0.87856864 0.53835909 0. ]] spacegroup = 136 cell = [[10.6664, 0, 0], [0, 10.6664, 0], [0, 0, 4.8007]] ========================================= Step Time Energy fmax BFGS: 0 17:46:23 -152.653928 0.499466 BFGS: 1 17:46:24 -152.677945 0.477222 BFGS: 2 17:46:25 -152.761193 0.315816 BFGS: 3 17:46:25 -152.766900 0.289134 BFGS: 4 17:46:25 -152.785311 0.220123 BFGS: 5 17:46:25 -152.806904 0.232833 BFGS: 6 17:46:25 -152.827211 0.199117 BFGS: 7 17:46:26 -152.842352 0.239357 BFGS: 8 17:46:26 -152.847700 0.269988 BFGS: 9 17:46:27 -152.852209 0.273659 BFGS: 10 17:46:27 -152.856537 0.261909 BFGS: 11 17:46:27 -152.860527 0.245397 BFGS: 12 17:46:27 -152.865389 0.226838 BFGS: 13 17:46:27 -152.872988 0.201298 BFGS: 14 17:46:28 -152.882663 0.204372 BFGS: 15 17:46:28 -152.892374 0.189025 BFGS: 16 17:46:28 -152.901694 0.155783 BFGS: 17 17:46:28 -152.909752 0.110484 BFGS: 18 17:46:28 -152.915410 0.060038 BFGS: 19 17:46:28 -152.917267 0.042256 BFGS: 20 17:46:28 -152.917706 0.042490 BFGS: 21 17:46:29 -152.918842 0.042835 BFGS: 22 17:46:29 -152.919964 0.038190 BFGS: 23 17:46:29 -152.921395 0.036180 BFGS: 24 17:46:29 -152.922100 0.023586 BFGS: 25 17:46:29 -152.922306 0.016196 BFGS: 26 17:46:29 -152.922375 0.014989 BFGS: 27 17:46:29 -152.922500 0.015054 BFGS: 28 17:46:30 -152.922730 0.016439 BFGS: 29 17:46:30 -152.923034 0.015323 BFGS: 30 17:46:31 -152.923236 0.009226 BFGS: 31 17:46:31 -152.923289 0.008455 BFGS: 32 17:46:32 -152.923297 0.007080 BFGS: 33 17:46:32 -152.923303 0.005684 BFGS: 34 17:46:32 -152.923314 0.002910 BFGS: 35 17:46:33 -152.923324 0.002016 BFGS: 36 17:46:33 -152.923328 0.000645 BFGS: 37 17:46:33 -152.923329 0.000189 BFGS: 38 17:46:34 -152.923329 0.000020 BFGS: 39 17:46:34 -152.923329 0.000001 BFGS: 40 17:46:34 -152.923329 0.000000 BFGS: 41 17:46:34 -152.923329 0.000000 BFGS: 42 17:46:35 -152.923329 0.000000 Minimization converged after 42 steps. Maximum force component: 7.625581836282275e-09 eV/Angstrom Maximum stress component: 3.3252797388414397e-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'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.03032158e-01 6.03032158e-01 0.00000000e+00] [3.96967842e-01 3.96967842e-01 6.01408317e-33] [8.96967842e-01 1.03032158e-01 5.00000000e-01] [1.03032158e-01 8.96967842e-01 5.00000000e-01] [9.30492414e-01 2.58591070e-01 1.22655644e-33] [6.95075856e-02 7.41408930e-01 0.00000000e+00] [2.41408930e-01 4.30492414e-01 5.00000000e-01] [7.58591070e-01 5.69507586e-01 5.00000000e-01] [5.69507586e-01 7.58591070e-01 5.00000000e-01] [4.30492414e-01 2.41408930e-01 5.00000000e-01] [2.58591070e-01 9.30492414e-01 0.00000000e+00] [7.41408930e-01 6.95075856e-02 5.55907030e-33] [8.75521303e-01 5.35632686e-01 4.27316436e-33] [1.24478697e-01 4.64367314e-01 0.00000000e+00] [9.64367314e-01 3.75521303e-01 5.00000000e-01] [3.56326859e-02 6.24478697e-01 5.00000000e-01] [6.24478697e-01 3.56326859e-02 5.00000000e-01] [3.75521303e-01 9.64367314e-01 5.00000000e-01] [5.35632686e-01 8.75521303e-01 0.00000000e+00] [4.64367314e-01 1.24478697e-01 4.70839406e-33]] cellpar = Cell([[10.395886234070398, 3.204269102913956e-37, 1.0088538936134007e-32], [7.195065260550218e-36, 10.395886234070396, 6.2199669317790924e-18], [3.6875276717994764e-32, 2.6768285263193563e-18, 4.867597326297756]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.28424612e-10 -3.28424612e-10 -1.96529862e-28] [ 3.28424612e-10 3.28424612e-10 1.96469864e-28] [ 3.28424612e-10 -3.28424612e-10 -1.96469864e-28] [-3.28424612e-10 3.28424612e-10 1.96529862e-28] [ 9.68411682e-11 4.36694632e-09 2.61281943e-27] [-9.68411682e-11 -4.36694632e-09 -2.61278943e-27] [-4.36694632e-09 9.68411682e-11 5.79410789e-29] [ 4.36694632e-09 -9.68411682e-11 -5.78510822e-29] [-9.68411682e-11 4.36694632e-09 2.61278943e-27] [ 9.68411682e-11 -4.36694632e-09 -2.61275943e-27] [ 4.36694632e-09 9.68411682e-11 5.79710777e-29] [-4.36694632e-09 -9.68411682e-11 -5.79410789e-29] [ 7.62558184e-09 -2.63198517e-09 -1.57474412e-27] [-7.62558184e-09 2.63198517e-09 1.57480412e-27] [ 2.63198517e-09 7.62558184e-09 4.56243498e-27] [-2.63198517e-09 -7.62558184e-09 -4.56246498e-27] [-7.62558184e-09 -2.63198517e-09 -1.57480412e-27] [ 7.62558184e-09 2.63198517e-09 1.57474412e-27] [-2.63198517e-09 7.62558184e-09 4.56246498e-27] [ 2.63198517e-09 -7.62558184e-09 -4.56240498e-27]] stress = [-1.08438356e-10 -1.08438356e-10 -3.32527974e-10 -4.29981287e-26 6.08953748e-35 3.16553896e-51] energy per atom = -6.9510603920857355 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0