element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:51:07 -68.569812 6.9759 BFGS: 1 16:51:07 -69.737781 2.0976 BFGS: 2 16:51:07 -70.045782 1.9061 BFGS: 3 16:51:07 -70.366349 1.2414 BFGS: 4 16:51:07 -70.449284 1.3023 BFGS: 5 16:51:07 -70.489345 1.1295 BFGS: 6 16:51:07 -70.582772 0.8824 BFGS: 7 16:51:07 -70.649631 1.2761 BFGS: 8 16:51:07 -70.686686 1.3307 BFGS: 9 16:51:07 -70.714664 1.2371 BFGS: 10 16:51:07 -70.732944 1.0412 BFGS: 11 16:51:07 -70.739279 0.8857 BFGS: 12 16:51:07 -70.744195 0.7765 BFGS: 13 16:51:07 -70.760015 0.7151 BFGS: 14 16:51:07 -70.786046 1.0300 BFGS: 15 16:51:07 -70.873649 2.0018 BFGS: 16 16:51:07 -71.128343 3.1455 BFGS: 17 16:51:07 -71.446432 2.2657 BFGS: 18 16:51:07 -71.570127 1.9182 BFGS: 19 16:51:07 -71.618167 1.8147 BFGS: 20 16:51:07 -71.643019 1.4879 BFGS: 21 16:51:07 -71.647452 1.3531 BFGS: 22 16:51:07 -71.650660 1.1925 BFGS: 23 16:51:07 -71.653575 0.9987 BFGS: 24 16:51:07 -71.655275 0.8755 BFGS: 25 16:51:07 -71.656287 0.8162 BFGS: 26 16:51:07 -71.657095 0.7871 BFGS: 27 16:51:07 -71.658323 0.7586 BFGS: 28 16:51:07 -71.660436 0.7400 BFGS: 29 16:51:07 -71.663007 0.7687 BFGS: 30 16:51:07 -71.664643 0.7445 BFGS: 31 16:51:07 -71.665156 0.7058 BFGS: 32 16:51:07 -71.665308 0.6854 BFGS: 33 16:51:07 -71.665376 0.6788 BFGS: 34 16:51:07 -71.665396 0.6807 BFGS: 35 16:51:07 -71.665452 0.6859 BFGS: 36 16:51:07 -71.665514 0.6890 BFGS: 37 16:51:07 -71.665764 0.6962 BFGS: 38 16:51:07 -71.666329 0.7046 BFGS: 39 16:51:07 -71.667875 0.7142 BFGS: 40 16:51:07 -71.671694 0.7171 BFGS: 41 16:51:07 -71.680859 0.6902 BFGS: 42 16:51:07 -71.699615 0.5834 BFGS: 43 16:51:07 -71.727403 0.3548 BFGS: 44 16:51:07 -71.749976 0.2321 BFGS: 45 16:51:07 -71.757398 0.0926 BFGS: 46 16:51:07 -71.758124 0.0131 BFGS: 47 16:51:07 -71.758145 0.0012 BFGS: 48 16:51:08 -71.758145 0.0001 BFGS: 49 16:51:08 -71.758145 0.0000 BFGS: 50 16:51:08 -71.758145 0.0000 BFGS: 51 16:51:08 -71.758145 0.0000 BFGS: 52 16:51:08 -71.758145 0.0000 BFGS: 53 16:51:08 -71.758145 0.0000 Minimization converged after 53 steps. Maximum force component: 4.460406009820785e-09 eV/Angstrom Maximum stress component: 3.04825370095067e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.07162505e-36 2.85958548e-01 7.97703254e-34] [6.17180362e-37 7.14041452e-01 0.00000000e+00] [3.70791664e-36 7.85958548e-01 5.00000000e-01] [0.00000000e+00 2.14041452e-01 5.00000000e-01] [5.00000000e-01 2.85958548e-01 5.00000000e-01] [5.00000000e-01 7.14041452e-01 5.00000000e-01] [5.00000000e-01 7.85958548e-01 0.00000000e+00] [5.00000000e-01 2.14041452e-01 2.39310976e-34] [2.25380994e-01 1.00000000e+00 0.00000000e+00] [7.74619006e-01 1.00000000e+00 1.12921495e-36] [2.25380994e-01 5.00000000e-01 5.00000000e-01] [7.74619006e-01 5.00000000e-01 5.00000000e-01] [7.25380994e-01 1.00000000e+00 5.00000000e-01] [2.74619006e-01 1.00000000e+00 5.00000000e-01] [7.25380994e-01 5.00000000e-01 3.19081302e-34] [2.74619006e-01 5.00000000e-01 3.19081302e-34]] cellpar = Cell([[5.50108702664955, -1.1345045251489483e-54, -4.0198713686381995e-38], [-8.067260778968694e-54, 8.961988667192527, 8.95610853565086e-18], [1.0252779069793844e-36, 4.6378279210493364e-18, 4.828687696294519]]) forces = [[ 4.01509752e-63 -4.46040601e-09 -4.45747945e-27] [-4.01509752e-63 4.46040601e-09 4.45747945e-27] [-3.39030663e-32 -4.46040601e-09 -4.45747945e-27] [-4.01509752e-63 4.46040601e-09 4.45747945e-27] [ 4.01509752e-63 -4.46040601e-09 -4.45747945e-27] [-4.01509752e-63 4.46040601e-09 4.45747945e-27] [ 4.01509752e-63 -4.46040601e-09 -4.45747945e-27] [-4.01509752e-63 4.46040601e-09 4.45747945e-27] [-2.19627029e-09 4.52942950e-64 1.60490536e-47] [ 2.19627029e-09 -4.52942950e-64 -1.60490536e-47] [-2.19627029e-09 4.52942950e-64 1.60490536e-47] [ 2.19627029e-09 -4.52942950e-64 -1.60490536e-47] [-2.19627029e-09 4.52942950e-64 1.60490536e-47] [ 2.19627029e-09 -4.52942950e-64 -1.60490536e-47] [-2.19627029e-09 4.52942950e-64 1.60490536e-47] [ 2.19627029e-09 -4.52942950e-64 -1.60490536e-47]] stress = [ 1.57456712e-10 3.04825370e-10 4.82361848e-11 -2.08850027e-88 -2.32013273e-34 -5.86519943e-64] energy per atom = -4.4848840601500495 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0