element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 16:07:07 -102.395293 1.4393 BFGS: 1 16:07:07 -102.706368 1.0947 BFGS: 2 16:07:07 -103.182037 0.9084 BFGS: 3 16:07:07 -103.523793 0.7660 BFGS: 4 16:07:07 -103.887170 0.9244 BFGS: 5 16:07:07 -104.339707 1.2380 BFGS: 6 16:07:07 -104.865317 1.4820 BFGS: 7 16:07:07 -105.405659 1.5015 BFGS: 8 16:07:07 -105.873252 1.1316 BFGS: 9 16:07:07 -106.143725 0.4252 BFGS: 10 16:07:07 -106.172529 0.4385 BFGS: 11 16:07:07 -106.177650 0.3566 BFGS: 12 16:07:07 -106.181038 0.3367 BFGS: 13 16:07:07 -106.197879 0.2642 BFGS: 14 16:07:07 -106.210874 0.2107 BFGS: 15 16:07:07 -106.220717 0.1672 BFGS: 16 16:07:07 -106.227821 0.1299 BFGS: 17 16:07:07 -106.232721 0.0969 BFGS: 18 16:07:07 -106.236261 0.1168 BFGS: 19 16:07:07 -106.239356 0.1363 BFGS: 20 16:07:08 -106.244087 0.1488 BFGS: 21 16:07:08 -106.247550 0.1403 BFGS: 22 16:07:08 -106.250451 0.1205 BFGS: 23 16:07:08 -106.252932 0.1004 BFGS: 24 16:07:08 -106.255372 0.0857 BFGS: 25 16:07:08 -106.258104 0.0779 BFGS: 26 16:07:08 -106.262141 0.1074 BFGS: 27 16:07:08 -106.266782 0.1173 BFGS: 28 16:07:08 -106.272286 0.1055 BFGS: 29 16:07:08 -106.277914 0.0607 BFGS: 30 16:07:08 -106.279519 0.0183 BFGS: 31 16:07:08 -106.279760 0.0030 BFGS: 32 16:07:08 -106.279778 0.0006 BFGS: 33 16:07:08 -106.279779 0.0002 BFGS: 34 16:07:08 -106.279779 0.0000 BFGS: 35 16:07:08 -106.279779 0.0000 BFGS: 36 16:07:08 -106.279779 0.0000 BFGS: 37 16:07:08 -106.279779 0.0000 BFGS: 38 16:07:09 -106.279779 0.0000 BFGS: 39 16:07:09 -106.279779 0.0000 BFGS: 40 16:07:09 -106.279779 0.0000 Minimization converged after 40 steps. Maximum force component: 4.0504497626307305e-09 eV/Angstrom Maximum stress component: 1.1268717110393472e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0.20471191] [0.66666667 0.33333333 0.53804524] [0.33333333 0.66666667 0.87137857] [1. 1. 0.79528809] [0.66666667 0.33333333 0.12862143] [0.33333333 0.66666667 0.46195476] [0.73490397 0.76509603 0.26509603] [0.23490397 0.96980794 0.26509603] [0.03019206 0.26509603 0.26509603] [0.40157064 0.09842936 0.59842936] [0.90157064 0.30314127 0.59842936] [0.69685873 0.59842936 0.59842936] [0.0682373 0.4317627 0.9317627 ] [0.5682373 0.6364746 0.9317627 ] [0.3635254 0.9317627 0.9317627 ] [0.26509603 0.23490397 0.73490397] [0.76509603 0.03019206 0.73490397] [0.96980794 0.73490397 0.73490397] [0.9317627 0.5682373 0.0682373 ] [0.4317627 0.3635254 0.0682373 ] [0.6364746 0.0682373 0.0682373 ] [0.59842936 0.90157064 0.40157064] [0.09842936 0.69685873 0.40157064] [0.30314127 0.40157064 0.40157064]] cellpar = Cell([[9.498582529376755, 1.0464563614568295e-13, 4.6127036871094825e-17], [-4.749291264688469, 8.226013770383265, 4.979018728861565e-17], [2.7152608752267833e-17, 4.794516050646027e-15, 5.816670119562483]]) forces = [[-1.89077729e-26 -3.33867291e-24 -4.05044976e-09] [-1.89065241e-26 -3.33867364e-24 -4.05044976e-09] [-1.89061078e-26 -3.33867364e-24 -4.05044976e-09] [ 1.89072526e-26 3.33867057e-24 4.05044976e-09] [ 1.89081892e-26 3.33867003e-24 4.05044976e-09] [ 1.89077729e-26 3.33867075e-24 4.05044976e-09] [ 1.23748270e-09 -1.62779752e-09 -4.16680590e-10] [ 7.90972656e-10 1.88559022e-09 -4.16680590e-10] [-2.02845536e-09 -2.57792695e-10 -4.16680590e-10] [ 1.23748270e-09 -1.62779752e-09 -4.16680590e-10] [ 7.90972656e-10 1.88559022e-09 -4.16680590e-10] [-2.02845536e-09 -2.57792695e-10 -4.16680590e-10] [ 1.23748270e-09 -1.62779752e-09 -4.16680590e-10] [ 7.90972656e-10 1.88559022e-09 -4.16680590e-10] [-2.02845536e-09 -2.57792695e-10 -4.16680590e-10] [-1.23748270e-09 1.62779752e-09 4.16680590e-10] [-7.90972656e-10 -1.88559022e-09 4.16680590e-10] [ 2.02845536e-09 2.57792695e-10 4.16680590e-10] [-1.23748270e-09 1.62779752e-09 4.16680590e-10] [-7.90972656e-10 -1.88559022e-09 4.16680590e-10] [ 2.02845536e-09 2.57792695e-10 4.16680590e-10] [-1.23748270e-09 1.62779752e-09 4.16680590e-10] [-7.90972656e-10 -1.88559022e-09 4.16680590e-10] [ 2.02845536e-09 2.57792695e-10 4.16680590e-10]] stress = [-1.12687171e-10 -1.12687171e-10 5.61012056e-11 1.22036845e-25 1.05242825e-26 -2.35166226e-26] energy per atom = -4.428324112956784 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_cI16_206_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.