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: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_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 17:00:29 -68.569812 6.975907 BFGS: 1 17:00:29 -69.737781 2.097603 BFGS: 2 17:00:30 -70.045782 1.906076 BFGS: 3 17:00:30 -70.366349 1.241421 BFGS: 4 17:00:30 -70.449284 1.302293 BFGS: 5 17:00:30 -70.489345 1.129492 BFGS: 6 17:00:30 -70.582772 0.882430 BFGS: 7 17:00:31 -70.649631 1.276129 BFGS: 8 17:00:31 -70.686686 1.330740 BFGS: 9 17:00:31 -70.714664 1.237109 BFGS: 10 17:00:32 -70.732944 1.041221 BFGS: 11 17:00:32 -70.739279 0.885699 BFGS: 12 17:00:32 -70.744195 0.776451 BFGS: 13 17:00:32 -70.760015 0.715139 BFGS: 14 17:00:33 -70.786046 1.030026 BFGS: 15 17:00:33 -70.873650 2.001798 BFGS: 16 17:00:33 -71.128346 3.145485 BFGS: 17 17:00:34 -71.446435 2.265626 BFGS: 18 17:00:34 -71.570127 1.918274 BFGS: 19 17:00:34 -71.618168 1.814687 BFGS: 20 17:00:34 -71.643020 1.487953 BFGS: 21 17:00:35 -71.647452 1.353119 BFGS: 22 17:00:35 -71.650660 1.192528 BFGS: 23 17:00:35 -71.653575 0.998736 BFGS: 24 17:00:35 -71.655275 0.875454 BFGS: 25 17:00:35 -71.656287 0.816160 BFGS: 26 17:00:36 -71.657095 0.787070 BFGS: 27 17:00:36 -71.658324 0.758612 BFGS: 28 17:00:37 -71.660437 0.740008 BFGS: 29 17:00:37 -71.663008 0.768657 BFGS: 30 17:00:38 -71.664645 0.744469 BFGS: 31 17:00:38 -71.665157 0.705754 BFGS: 32 17:00:38 -71.665309 0.685394 BFGS: 33 17:00:38 -71.665377 0.678832 BFGS: 34 17:00:38 -71.665397 0.680694 BFGS: 35 17:00:38 -71.665453 0.685858 BFGS: 36 17:00:38 -71.665515 0.688952 BFGS: 37 17:00:38 -71.665766 0.696204 BFGS: 38 17:00:39 -71.666331 0.704580 BFGS: 39 17:00:39 -71.667878 0.714243 BFGS: 40 17:00:39 -71.671701 0.717046 BFGS: 41 17:00:39 -71.680873 0.690141 BFGS: 42 17:00:39 -71.699639 0.583284 BFGS: 43 17:00:39 -71.727430 0.354530 BFGS: 44 17:00:39 -71.749990 0.232039 BFGS: 45 17:00:39 -71.757400 0.092429 BFGS: 46 17:00:39 -71.758124 0.013115 BFGS: 47 17:00:39 -71.758145 0.001163 BFGS: 48 17:00:39 -71.758145 0.000074 BFGS: 49 17:00:39 -71.758145 0.000017 BFGS: 50 17:00:39 -71.758145 0.000004 BFGS: 51 17:00:39 -71.758145 0.000000 BFGS: 52 17:00:39 -71.758145 0.000000 BFGS: 53 17:00:40 -71.758145 0.000000 Minimization converged after 53 steps. Maximum force component: 4.456695349569496e-09 eV/Angstrom Maximum stress component: 3.0459590753400067e-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 = [[0.00000000e+00 2.85958548e-01 0.00000000e+00] [2.82485986e-37 7.14041452e-01 1.19655488e-34] [0.00000000e+00 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 1.99425814e-35] [2.25380994e-01 1.00000000e+00 8.70236054e-37] [7.74619006e-01 1.00000000e+00 0.00000000e+00] [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 3.98851627e-35] [2.74619006e-01 5.00000000e-01 3.98851627e-35]] cellpar = Cell([[5.501087026649545, 2.066262382327815e-55, -1.2125606467826242e-37], [1.7962758445945588e-53, 8.961988667192522, 1.9188618032770875e-18], [-2.931016775254583e-38, 1.0435002035081462e-18, 4.828687696294456]]) forces = [[-8.93267611e-63 -4.45669535e-09 -9.54228218e-28] [ 8.93267611e-63 4.45669535e-09 9.54228218e-28] [-8.93267611e-63 -4.45669535e-09 -9.54228218e-28] [ 8.93267611e-63 4.45669535e-09 9.54228218e-28] [-8.93267611e-63 -4.45669535e-09 -9.54228218e-28] [ 8.93267611e-63 4.45669535e-09 9.54228218e-28] [-8.93267611e-63 -4.45669535e-09 -9.54228218e-28] [ 8.93267611e-63 4.45669535e-09 9.54228218e-28] [-2.19418098e-09 2.57242661e-50 1.19036342e-31] [ 2.19418098e-09 -2.57242661e-50 -1.19036342e-31] [-2.19418098e-09 1.28621330e-50 5.95181710e-32] [ 2.19418098e-09 3.85863991e-50 1.78554513e-31] [-2.19418098e-09 5.14485322e-50 2.38072684e-31] [ 2.19418098e-09 -5.14485322e-50 -2.38072684e-31] [-2.19418098e-09 -8.24155953e-65 4.83645777e-47] [ 2.19418098e-09 1.28621330e-50 5.95181710e-32]] stress = [ 1.57283016e-10 3.04595908e-10 4.81487056e-11 -2.19289077e-25 -5.80033183e-35 2.47032287e-51] 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