element(s): ['Ta'] AFLOW prototype label: A_tP22_81_g5h Parameter names: ['a', 'c/a', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', '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: ['9.5159', '0.50856987', '0.69063101', '0.73655264', '0.87106122', '0.20569649', '0.29825194', '0.76393071', '0.28219504', '0.98949735', '0.16070732', '0.2857209', '0.43518453', '0.36701579', '0.25223229', '0.15810497', '0.47370384', '0.20017566'] model name: Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0.5 0.69063101] [0.73655264 0.87106122 0.20569649] [0.29825194 0.76393071 0.28219504] [0.98949735 0.16070732 0.2857209 ] [0.43518453 0.36701579 0.25223229] [0.15810497 0.47370384 0.20017566]] spacegroup = 81 cell = [[9.5159, 0, 0], [0, 9.5159, 0], [0, 0, 4.8395]] ========================================= Step Time Energy fmax BFGS: 0 17:35:12 -167.751166 1.0464 BFGS: 1 17:35:12 -167.923127 1.0159 BFGS: 2 17:35:13 -168.324775 0.9315 BFGS: 3 17:35:13 -168.558171 0.8511 BFGS: 4 17:35:13 -168.707797 0.7480 BFGS: 5 17:35:13 -168.831911 0.7382 BFGS: 6 17:35:13 -168.950576 0.7261 BFGS: 7 17:35:13 -169.063027 0.6155 BFGS: 8 17:35:13 -169.158638 0.3938 BFGS: 9 17:35:13 -169.211353 0.3188 BFGS: 10 17:35:13 -169.228974 0.2523 BFGS: 11 17:35:13 -169.246027 0.1861 BFGS: 12 17:35:13 -169.256759 0.1609 BFGS: 13 17:35:13 -169.267366 0.1420 BFGS: 14 17:35:13 -169.272472 0.1426 BFGS: 15 17:35:14 -169.276084 0.1057 BFGS: 16 17:35:14 -169.279255 0.1010 BFGS: 17 17:35:14 -169.282278 0.0904 BFGS: 18 17:35:14 -169.284560 0.0795 BFGS: 19 17:35:14 -169.287036 0.1001 BFGS: 20 17:35:14 -169.291295 0.1122 BFGS: 21 17:35:14 -169.299298 0.1687 BFGS: 22 17:35:14 -169.312717 0.2320 BFGS: 23 17:35:14 -169.328692 0.2753 BFGS: 24 17:35:14 -169.350025 0.3159 BFGS: 25 17:35:14 -169.381586 0.4023 BFGS: 26 17:35:14 -169.420156 0.4480 BFGS: 27 17:35:14 -169.473190 0.4190 BFGS: 28 17:35:15 -169.527494 0.2897 BFGS: 29 17:35:15 -169.556878 0.2816 BFGS: 30 17:35:15 -169.582550 0.2276 BFGS: 31 17:35:15 -169.595073 0.1603 BFGS: 32 17:35:15 -169.605839 0.1622 BFGS: 33 17:35:15 -169.617839 0.1568 BFGS: 34 17:35:15 -169.626957 0.1282 BFGS: 35 17:35:15 -169.632486 0.1293 BFGS: 36 17:35:15 -169.637258 0.1130 BFGS: 37 17:35:15 -169.642193 0.1000 BFGS: 38 17:35:15 -169.645724 0.0819 BFGS: 39 17:35:15 -169.647188 0.0591 BFGS: 40 17:35:16 -169.647778 0.0476 BFGS: 41 17:35:16 -169.648146 0.0393 BFGS: 42 17:35:16 -169.648381 0.0335 BFGS: 43 17:35:16 -169.648525 0.0302 BFGS: 44 17:35:16 -169.648676 0.0268 BFGS: 45 17:35:16 -169.648918 0.0229 BFGS: 46 17:35:16 -169.649229 0.0234 BFGS: 47 17:35:16 -169.649488 0.0191 BFGS: 48 17:35:16 -169.649634 0.0171 BFGS: 49 17:35:16 -169.649732 0.0178 BFGS: 50 17:35:16 -169.649831 0.0136 BFGS: 51 17:35:16 -169.649913 0.0123 BFGS: 52 17:35:17 -169.649957 0.0110 BFGS: 53 17:35:17 -169.649982 0.0089 BFGS: 54 17:35:17 -169.650012 0.0097 BFGS: 55 17:35:17 -169.650050 0.0089 BFGS: 56 17:35:17 -169.650081 0.0055 BFGS: 57 17:35:17 -169.650094 0.0041 BFGS: 58 17:35:17 -169.650098 0.0027 BFGS: 59 17:35:17 -169.650100 0.0018 BFGS: 60 17:35:17 -169.650101 0.0016 BFGS: 61 17:35:17 -169.650102 0.0015 BFGS: 62 17:35:17 -169.650102 0.0010 BFGS: 63 17:35:17 -169.650103 0.0007 BFGS: 64 17:35:18 -169.650103 0.0005 BFGS: 65 17:35:18 -169.650103 0.0005 BFGS: 66 17:35:18 -169.650103 0.0004 BFGS: 67 17:35:18 -169.650103 0.0003 BFGS: 68 17:35:18 -169.650103 0.0002 BFGS: 69 17:35:18 -169.650103 0.0001 BFGS: 70 17:35:18 -169.650103 0.0001 BFGS: 71 17:35:18 -169.650103 0.0001 BFGS: 72 17:35:18 -169.650103 0.0001 BFGS: 73 17:35:18 -169.650103 0.0001 BFGS: 74 17:35:18 -169.650103 0.0000 BFGS: 75 17:35:18 -169.650103 0.0000 BFGS: 76 17:35:19 -169.650103 0.0000 BFGS: 77 17:35:19 -169.650103 0.0000 BFGS: 78 17:35:19 -169.650103 0.0000 BFGS: 79 17:35:19 -169.650103 0.0000 BFGS: 80 17:35:19 -169.650103 0.0000 BFGS: 81 17:35:19 -169.650103 0.0000 BFGS: 82 17:35:19 -169.650103 0.0000 BFGS: 83 17:35:19 -169.650103 0.0000 BFGS: 84 17:35:19 -169.650103 0.0000 Minimization converged after 84 steps. Maximum force component: 3.528995304313831e-09 eV/Angstrom Maximum stress component: 7.93856694824905e-12 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. 0.5 0.75 ] [0.5 0. 0.25 ] [0.73367291 0.86057168 0.25 ] [0.26632709 0.13942832 0.25 ] [0.86057168 0.26632709 0.75 ] [0.13942832 0.73367291 0.75 ] [0.29985614 0.79526216 0.25 ] [0.70014386 0.20473784 0.25 ] [0.79526216 0.70014386 0.75 ] [0.20473784 0.29985614 0.75 ] [0.99242672 0.17576122 0.25 ] [0.00757328 0.82423878 0.25 ] [0.17576122 0.00757328 0.75 ] [0.82423878 0.99242672 0.75 ] [0.44892314 0.36185842 0.25 ] [0.55107686 0.63814158 0.25 ] [0.36185842 0.55107686 0.75 ] [0.63814158 0.44892314 0.75 ] [0.16969311 0.50092717 0.25 ] [0.83030689 0.49907283 0.25 ] [0.50092717 0.83030689 0.75 ] [0.49907283 0.16969311 0.75 ]] cellpar = Cell([[9.466598123354864, -5.171243431369992e-18, -5.362131510791953e-36], [5.171243431369988e-18, 9.466598123354865, 5.670669342553781e-18], [-2.2045189391942756e-36, 3.0334698859549788e-18, 4.617514773830341]]) forces = [[ 1.86695729e-30 3.51593875e-28 5.34481896e-10] [ 2.54665321e-46 -3.52060615e-28 -5.34481896e-10] [-3.36239964e-09 3.32981212e-11 1.93697938e-09] [ 3.36239964e-09 -3.32981212e-11 1.93697938e-09] [ 3.32981212e-11 3.36239964e-09 -1.93697938e-09] [-3.32981212e-11 -3.36239964e-09 -1.93697938e-09] [-1.82847536e-09 -7.09302676e-10 5.01238910e-10] [ 1.82847536e-09 7.09302676e-10 5.01238910e-10] [-7.09302676e-10 1.82847536e-09 -5.01238910e-10] [ 7.09302676e-10 -1.82847536e-09 -5.01238910e-10] [-3.52899530e-09 5.31010947e-10 2.35863792e-09] [ 3.52899530e-09 -5.31010947e-10 2.35863792e-09] [ 5.31010947e-10 3.52899530e-09 -2.35863792e-09] [-5.31010947e-10 -3.52899530e-09 -2.35863792e-09] [-1.51496026e-09 -2.84307995e-09 -3.64119763e-10] [ 1.51496026e-09 2.84307995e-09 -3.64119763e-10] [-2.84307995e-09 1.51496026e-09 3.64119763e-10] [ 2.84307995e-09 -1.51496026e-09 3.64119763e-10] [ 6.30062287e-10 5.33213636e-10 -4.85462720e-10] [-6.30062287e-10 -5.33213636e-10 -4.85462720e-10] [ 5.33213636e-10 -6.30062287e-10 4.85462720e-10] [-5.33213636e-10 6.30062287e-10 4.85462720e-10]] stress = [ 4.52971878e-12 4.52971878e-12 7.93856695e-12 -1.27905849e-29 -2.11484961e-34 4.44323701e-46] energy per atom = -7.711368319676714 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP22_81_g5h, while relaxed is A_tP22_84_c5j. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.