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 16:51:45 -68.569812 6.9759 BFGS: 1 16:51:45 -69.737781 2.0976 BFGS: 2 16:51:45 -70.045782 1.9061 BFGS: 3 16:51:45 -70.366349 1.2414 BFGS: 4 16:51:45 -70.449284 1.3023 BFGS: 5 16:51:45 -70.489345 1.1295 BFGS: 6 16:51:45 -70.582772 0.8824 BFGS: 7 16:51:45 -70.649631 1.2761 BFGS: 8 16:51:45 -70.686686 1.3307 BFGS: 9 16:51:45 -70.714664 1.2371 BFGS: 10 16:51:45 -70.732944 1.0412 BFGS: 11 16:51:45 -70.739279 0.8857 BFGS: 12 16:51:45 -70.744195 0.7765 BFGS: 13 16:51:45 -70.760015 0.7151 BFGS: 14 16:51:45 -70.786046 1.0300 BFGS: 15 16:51:45 -70.873650 2.0018 BFGS: 16 16:51:45 -71.128346 3.1455 BFGS: 17 16:51:45 -71.446435 2.2656 BFGS: 18 16:51:45 -71.570127 1.9183 BFGS: 19 16:51:45 -71.618168 1.8147 BFGS: 20 16:51:45 -71.643020 1.4880 BFGS: 21 16:51:45 -71.647452 1.3531 BFGS: 22 16:51:45 -71.650660 1.1925 BFGS: 23 16:51:45 -71.653575 0.9987 BFGS: 24 16:51:45 -71.655275 0.8755 BFGS: 25 16:51:45 -71.656287 0.8162 BFGS: 26 16:51:45 -71.657095 0.7871 BFGS: 27 16:51:45 -71.658324 0.7586 BFGS: 28 16:51:45 -71.660437 0.7400 BFGS: 29 16:51:45 -71.663008 0.7687 BFGS: 30 16:51:45 -71.664645 0.7445 BFGS: 31 16:51:45 -71.665157 0.7058 BFGS: 32 16:51:45 -71.665309 0.6854 BFGS: 33 16:51:45 -71.665377 0.6788 BFGS: 34 16:51:45 -71.665397 0.6807 BFGS: 35 16:51:45 -71.665453 0.6859 BFGS: 36 16:51:45 -71.665515 0.6890 BFGS: 37 16:51:45 -71.665766 0.6962 BFGS: 38 16:51:45 -71.666331 0.7046 BFGS: 39 16:51:45 -71.667878 0.7142 BFGS: 40 16:51:45 -71.671701 0.7170 BFGS: 41 16:51:45 -71.680873 0.6901 BFGS: 42 16:51:45 -71.699639 0.5833 BFGS: 43 16:51:45 -71.727430 0.3545 BFGS: 44 16:51:45 -71.749990 0.2320 BFGS: 45 16:51:45 -71.757400 0.0924 BFGS: 46 16:51:45 -71.758124 0.0131 BFGS: 47 16:51:45 -71.758145 0.0012 BFGS: 48 16:51:45 -71.758145 0.0001 BFGS: 49 16:51:45 -71.758145 0.0000 BFGS: 50 16:51:45 -71.758145 0.0000 BFGS: 51 16:51:45 -71.758145 0.0000 BFGS: 52 16:51:45 -71.758145 0.0000 BFGS: 53 16:51:45 -71.758145 0.0000 Minimization converged after 53 steps. Maximum force component: 4.456829762883308e-09 eV/Angstrom Maximum stress component: 3.046084288393971e-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] [0.00000000e+00 7.14041452e-01 1.59540651e-33] [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 5.10530083e-33] [5.00000000e-01 2.14041452e-01 3.19081302e-34] [2.25380994e-01 1.00000000e+00 0.00000000e+00] [7.74619006e-01 1.00000000e+00 6.46519024e-37] [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 0.00000000e+00] [2.74619006e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.501087026649545, -1.2508340124497196e-55, 1.735710437590712e-37], [1.6327655621623955e-54, 8.961988667192525, 1.8839764105643352e-17], [5.5389156090945005e-37, 9.693169298829803e-18, 4.828687696294456]]) forces = [[-8.11980290e-64 -4.45682976e-09 -9.36908364e-27] [ 8.11980290e-64 4.45682976e-09 9.36908364e-27] [-8.11980290e-64 -4.45682976e-09 -9.36908364e-27] [ 8.11980290e-64 4.45682976e-09 9.36908364e-27] [-8.11980290e-64 -4.45682976e-09 -9.36908364e-27] [-6.78061327e-32 4.45682976e-09 9.36908364e-27] [ 1.69515332e-32 -4.45682976e-09 -9.36908364e-27] [-3.39030663e-32 4.45682976e-09 9.36908364e-27] [-2.19423219e-09 2.38955072e-49 1.19036342e-31] [ 2.19423219e-09 -1.19477536e-49 -5.95181710e-32] [-2.19423219e-09 2.38955072e-49 1.19036342e-31] [ 2.19423219e-09 -4.98923256e-65 6.92327114e-47] [-2.19423219e-09 3.58432608e-49 1.78554513e-31] [ 2.19423219e-09 -1.19477536e-49 -5.95181710e-32] [-2.19423219e-09 1.19477536e-49 5.95181710e-32] [ 2.19423219e-09 -1.19477536e-49 -5.95181710e-32]] stress = [ 1.57288806e-10 3.04608429e-10 4.81489882e-11 -6.76366582e-26 -2.90016591e-35 1.18633836e-64] energy per atom = -4.484884060150049 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0